Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-2-7-15-6-170959.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /Users/bylaska/Projects/Work/RUNARROWS0
scratch_dir /Users/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 170959 ########################
#
# NWChemJobId: 63dff34268eb4b312001c6e2
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Feb 5 10:19:21 2023
# - adding tag osmiles:S[C-](Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 170959
# - mformula = C1Cl2H1S1
# - name = S[C-](Cl)Cl
# - smiles = S[C-](Cl)Cl
# - csmiles = S[C-](Cl)Cl
# - InChI = InChI=1S/CHCl2S/c2-1(3)4/h4H/q-1
# - InChIKey = VLWBBZUQTBXKRN-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# Cl
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |_
# __ H
# _/ \__
# __/ \__
# __/ \_ __
# _/ \__ __/
# __/ \__ __/
# __/ \_ _/
#
#
# Cl S
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:S[C-](Cl)Cl:osmiles
echo
start dft-m06-2x-170959
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
S 1.07874 -0.31523 0.06888
C 2.67382 0.31382 0.00397
Cl 3.41176 0.61033 -1.51633
Cl 3.53025 0.64495 1.45224
H 0.87537 -0.39610 -1.25350
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)"
S library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc m06-2x
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 2.023000 2.096000 1.750000 1.750000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-m06-2x-170959.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
29
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-m06-2x-170959.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
30
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 170959 ########################
================================================================================
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 = Erics-MacBook-Pro-2.local
program = /Users/bylaska/bin/nwchem
date = Tue Feb 7 15:06:35 2023
compiled = Fri_Dec_16_22:34:12_2022
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cda37
ga revision = 5.8.0
use scalapack = F
input = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-2-7-15-6-170959.nw
prefix = dft-m06-2x-170959.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170959.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /Users/bylaska/Projects/Work/RUNARROWS0
0 scratch = /Users/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.59130035 -0.62721070 0.09023316
2 C 6.0000 0.00377965 0.00183930 0.02532316
3 Cl 17.0000 0.74171965 0.29834930 -1.49497684
4 Cl 17.0000 0.86020965 0.33296930 1.47359316
5 H 1.0000 -1.79467035 -0.70808070 -1.23214684
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 254.1603818993
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 1.71587
2 Stretch 1 5 1.34037
3 Stretch 2 3 1.71575
4 Stretch 2 4 1.71482
5 Bend 1 2 3 119.78180
6 Bend 1 2 4 120.20627
7 Bend 2 1 5 97.22948
8 Bend 3 2 4 120.01192
9 Torsion 3 2 1 5 0.22323
10 Torsion 4 2 1 5 -179.73518
XYZ format geometry
-------------------
5
geometry
S -1.59130035 -0.62721070 0.09023316
C 0.00377965 0.00183930 0.02532316
Cl 0.74171965 0.29834930 -1.49497684
Cl 0.86020965 0.33296930 1.47359316
H -1.79467035 -0.70808070 -1.23214684
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 S | 3.24252 | 1.71587
3 Cl | 2 C | 3.24229 | 1.71575
4 Cl | 2 C | 3.24054 | 1.71482
5 H | 1 S | 2.53293 | 1.34037
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 S | 5 H | 97.23
1 S | 2 C | 3 Cl | 119.78
1 S | 2 C | 4 Cl | 120.21
3 Cl | 2 C | 4 Cl | 120.01
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
library name resolved from: environment
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
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 P 8.07994000E-01 1.000000
10 P 2.77460000E-01 1.000000
11 P 7.71410000E-02 1.000000
12 S 4.05000000E-02 1.000000
13 P 4.05000000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-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
S 6-311++G(2d,2p) 15 35 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
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 S 16.0000 -1.59130035 -0.62721070 0.09023316
2 C 6.0000 0.00377965 0.00183930 0.02532316
3 Cl 17.0000 0.74171965 0.29834930 -1.49497684
4 Cl 17.0000 0.86020965 0.33296930 1.47359316
5 H 1.0000 -1.79467035 -0.70808070 -1.23214684
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 254.1603818993
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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: -1354.60528253
Renormalizing density from 57.00 to 58
Non-variational initial energy
------------------------------
Total energy = -1370.372997
1-e energy = -2418.942833
2-e energy = 794.409454
HOMO = 0.171467
LUMO = 0.208003
WARNING: movecs_in_org=atomic not equal to movecs_in=/Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170959.movecs
Time after variat. SCF: 0.5
Time prior to 1st pass: 0.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1356.4582271665 -1.61D+03 2.15D+00 6.52D+00 1.7
d= 0,ls=0.0,diis 2 -1355.5084571103 9.50D-01 1.59D-02 1.47D+01 2.9
d= 0,ls=0.0,diis 3 -1357.1726765130 -1.66D+00 8.99D-03 3.72D-01 4.1
d= 0,ls=0.0,diis 4 -1357.2182060168 -4.55D-02 6.03D-03 8.25D-02 5.3
d= 0,ls=0.0,diis 5 -1357.2229251108 -4.72D-03 3.63D-03 4.86D-03 6.6
Resetting Diis
d= 0,ls=0.0,diis 6 -1357.2240276334 -1.10D-03 1.14D-03 1.49D-04 7.8
d= 0,ls=0.0,diis 7 -1357.2240909859 -6.34D-05 2.64D-04 6.98D-05 9.1
d= 0,ls=0.0,diis 8 -1357.2240978613 -6.88D-06 1.58D-04 6.91D-05 10.6
d= 0,ls=0.0,diis 9 -1357.2241071595 -9.30D-06 4.11D-05 3.77D-06 12.1
d= 0,ls=0.0,diis 10 -1357.2241080280 -8.69D-07 6.50D-05 4.03D-07 13.4
d= 0,ls=0.0,diis 11 -1357.2241085539 -5.26D-07 7.42D-06 1.59D-08 14.8
Total DFT energy = -1357.224108553875
One electron energy = -2390.484319369329
Coulomb energy = 867.265269722666
Exchange-Corr. energy = -88.165440806521
Nuclear repulsion energy = 254.160381899309
Numeric. integr. density = 58.000001562420
Total iterative time = 14.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024982D+02
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654126 4 Cl s 98 0.411415 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024966D+02
MO Center= 7.4D-01, 3.0D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654126 3 Cl s 63 0.411414 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972657D+01
MO Center= -1.6D+00, -6.3D-01, 9.0D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654395 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038376D+01
MO Center= 3.9D-03, 1.9D-03, 2.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564262 2 C s 37 0.463969 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638544D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615867 4 Cl s 100 0.496430 4 Cl s
99 -0.327302 4 Cl s 98 -0.121982 4 Cl s
102 0.050701 4 Cl s 119 0.034763 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.637210D+00
MO Center= 7.4D-01, 3.0D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615879 3 Cl s 65 0.496417 3 Cl s
64 -0.327299 3 Cl s 63 -0.121981 3 Cl s
67 0.050687 3 Cl s 84 0.035741 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.090685D+00
MO Center= -1.6D+00, -6.3D-01, 8.9D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597916 1 S s 3 0.516010 1 S s
2 -0.320414 1 S s 1 -0.119723 1 S s
5 0.046400 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363505D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.043427 4 Cl pz 104 0.621820 4 Cl px
109 0.282857 4 Cl pz 105 0.240361 4 Cl py
107 0.168566 4 Cl px 108 0.065158 4 Cl py
112 0.038893 4 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.362093D+00
MO Center= 7.4D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.105421 3 Cl pz 69 -0.517701 3 Cl px
74 0.299662 3 Cl pz 70 -0.207893 3 Cl py
72 -0.140343 3 Cl px 73 -0.056357 3 Cl py
77 0.041202 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357965D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.970180 4 Cl px 106 -0.667086 4 Cl pz
105 0.386003 4 Cl py 107 0.262894 4 Cl px
109 -0.180763 4 Cl pz 108 0.104597 4 Cl py
110 0.035014 4 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356928D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.152636 4 Cl py 104 -0.454803 4 Cl px
108 0.312312 4 Cl py 107 -0.123231 4 Cl px
111 0.041451 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.356600D+00
MO Center= 7.4D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.029896 3 Cl px 71 0.558223 3 Cl pz
70 0.403662 3 Cl py 72 0.279077 3 Cl px
74 0.151262 3 Cl pz 73 0.109382 3 Cl py
75 0.037159 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.355646D+00
MO Center= 7.4D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.152890 3 Cl py 69 -0.454115 3 Cl px
73 0.312381 3 Cl py 72 -0.123045 3 Cl px
76 0.041498 3 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012546D+00
MO Center= -1.6D+00, -6.3D-01, 9.0D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.524986 1 S pz 10 0.442399 1 S px
9 0.280831 1 S pz 7 0.236670 1 S px
11 0.175367 1 S py 8 0.093815 1 S py
15 0.041416 1 S pz 13 0.035533 1 S px
Vector 15 Occ=2.000000D+00 E=-6.010219D+00
MO Center= -1.6D+00, -6.3D-01, 9.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.488127 1 S px 12 -0.476060 1 S pz
7 0.261340 1 S px 9 -0.254865 1 S pz
11 0.193114 1 S py 8 0.103392 1 S py
13 0.038451 1 S px 15 -0.036875 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.006067D+00
MO Center= -1.6D+00, -6.3D-01, 9.0D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.659282 1 S py 8 0.353247 1 S py
10 -0.261056 1 S px 7 -0.139876 1 S px
14 0.049147 1 S py
Vector 17 Occ=2.000000D+00 E=-8.085204D-01
MO Center= 4.3D-01, 1.7D-01, -1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.350377 3 Cl s 102 0.348009 4 Cl s
68 0.311276 3 Cl s 103 0.310425 4 Cl s
41 0.248819 2 C s 66 -0.237711 3 Cl s
101 -0.236017 4 Cl s 5 0.144054 1 S s
65 -0.117769 3 Cl s 100 -0.116916 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.389699D-01
MO Center= 6.9D-01, 2.7D-01, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.439167 4 Cl s 67 0.426033 3 Cl s
103 -0.413515 4 Cl s 68 0.403059 3 Cl s
101 0.294997 4 Cl s 66 -0.286503 3 Cl s
100 0.146652 4 Cl s 65 -0.142457 3 Cl s
44 -0.097206 2 C pz 119 0.087533 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.633076D-01
MO Center= -1.0D+00, -4.0D-01, -1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552164 1 S s 6 0.362168 1 S s
4 -0.316703 1 S s 67 -0.195606 3 Cl s
68 -0.194289 3 Cl s 3 -0.171136 1 S s
103 -0.162288 4 Cl s 102 -0.157909 4 Cl s
66 0.130197 3 Cl s 41 0.106908 2 C s
Vector 20 Occ=2.000000D+00 E=-4.544762D-01
MO Center= -5.1D-02, -2.1D-02, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.321543 2 C s 45 0.305882 2 C s
103 -0.246079 4 Cl s 68 -0.222408 3 Cl s
102 -0.209179 4 Cl s 5 -0.199028 1 S s
67 -0.177680 3 Cl s 115 -0.172173 4 Cl pz
6 -0.166688 1 S s 80 0.163378 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.465881D-01
MO Center= -1.8D-01, -6.8D-02, -5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.275230 3 Cl pz 18 -0.215934 1 S pz
71 -0.171830 3 Cl pz 44 -0.154529 2 C pz
113 0.154641 4 Cl px 68 -0.152332 3 Cl s
134 0.146519 5 H s 78 -0.135808 3 Cl px
83 0.131278 3 Cl pz 6 -0.130403 1 S s
Vector 22 Occ=2.000000D+00 E=-3.137030D-01
MO Center= 7.1D-02, 2.6D-02, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.325501 4 Cl pz 16 0.226550 1 S px
106 -0.204182 4 Cl pz 78 -0.200746 3 Cl px
118 0.165579 4 Cl pz 42 -0.160407 2 C px
112 0.150160 4 Cl pz 44 -0.138453 2 C pz
69 0.127699 3 Cl px 103 0.116608 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.727776D-01
MO Center= 3.8D-01, 1.5D-01, 7.5D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.286117 3 Cl py 114 0.286107 4 Cl py
43 0.183560 2 C py 70 -0.176787 3 Cl py
105 -0.176593 4 Cl py 82 0.162605 3 Cl py
117 0.161392 4 Cl py 17 0.138917 1 S py
47 0.131678 2 C py 76 0.131263 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.549062D-01
MO Center= -6.3D-01, -2.5D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291705 1 S s 18 0.270312 1 S pz
80 0.244886 3 Cl pz 5 0.227972 1 S s
113 0.198943 4 Cl px 134 -0.192195 5 H s
15 0.160397 1 S pz 71 -0.153418 3 Cl pz
83 0.145424 3 Cl pz 104 -0.128456 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.066233D-01
MO Center= 7.9D-01, 3.1D-01, 5.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.375771 4 Cl py 79 0.370508 3 Cl py
117 -0.249677 4 Cl py 82 0.247996 3 Cl py
105 0.231075 4 Cl py 70 -0.228063 3 Cl py
111 -0.175706 4 Cl py 76 0.173342 3 Cl py
113 0.147778 4 Cl px 78 -0.146186 3 Cl px
Vector 26 Occ=2.000000D+00 E=-2.001185D-01
MO Center= 4.0D-01, 1.5D-01, 8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.379714 4 Cl px 116 0.269983 4 Cl px
104 -0.234702 4 Cl px 115 -0.222397 4 Cl pz
16 0.201111 1 S px 110 0.178923 4 Cl px
118 -0.161163 4 Cl pz 114 0.150353 4 Cl py
80 -0.138553 3 Cl pz 106 0.137488 4 Cl pz
Vector 27 Occ=2.000000D+00 E=-1.876986D-01
MO Center= 2.7D-01, 1.1D-01, -7.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.396557 3 Cl px 81 0.291838 3 Cl px
69 -0.242699 3 Cl px 115 0.196047 4 Cl pz
80 0.194642 3 Cl pz 75 0.185163 3 Cl px
18 -0.175986 1 S pz 79 0.156379 3 Cl py
83 0.145801 3 Cl pz 16 0.144889 1 S px
Vector 28 Occ=2.000000D+00 E=-1.531636D-01
MO Center= -1.0D+00, -3.9D-01, 2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.451919 1 S py 20 0.269563 1 S py
14 0.225946 1 S py 79 -0.181550 3 Cl py
16 -0.178062 1 S px 114 -0.173773 4 Cl py
11 -0.155374 1 S py 82 -0.140705 3 Cl py
117 -0.132854 4 Cl py 70 0.110617 3 Cl py
Vector 29 Occ=2.000000D+00 E= 2.057805D-02
MO Center= -2.5D-01, -9.8D-02, 2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.583343 2 C py 47 0.456596 2 C py
43 0.325276 2 C py 24 -0.277349 1 S py
86 -0.239919 3 Cl py 17 -0.237229 1 S py
20 -0.235425 1 S py 50 -0.230303 2 C px
121 -0.220536 4 Cl py 39 0.210230 2 C py
Vector 30 Occ=0.000000D+00 E= 1.242990D-01
MO Center= -2.4D+00, -9.5D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.146449 2 C s 22 7.099513 1 S s
136 -4.864696 5 H s 25 -2.014527 1 S pz
84 1.970554 3 Cl s 119 1.812956 4 Cl s
23 1.092765 1 S px 50 0.691646 2 C px
85 -0.642650 3 Cl px 120 -0.557243 4 Cl px
Vector 31 Occ=0.000000D+00 E= 1.557730D-01
MO Center= 2.8D-01, 1.1D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.899483 1 S s 50 5.285327 2 C px
119 -4.459120 4 Cl s 84 -4.400751 3 Cl s
23 2.628076 1 S px 122 2.097337 4 Cl pz
51 2.082067 2 C py 87 -1.894848 3 Cl pz
136 -1.624453 5 H s 49 1.402495 2 C s
Vector 32 Occ=0.000000D+00 E= 1.657195D-01
MO Center= 4.1D-01, 1.6D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.679066 4 Cl s 84 -5.084278 3 Cl s
52 -4.573132 2 C pz 122 -2.039831 4 Cl pz
87 -1.876081 3 Cl pz 85 1.467499 3 Cl px
120 -1.247698 4 Cl px 23 1.053514 1 S px
22 -0.997589 1 S s 50 -0.885297 2 C px
Vector 33 Occ=0.000000D+00 E= 1.730685D-01
MO Center= -1.5D+00, -5.9D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.348778 3 Cl s 49 -4.893542 2 C s
52 4.917605 2 C pz 119 -3.479563 4 Cl s
87 2.091984 3 Cl pz 23 1.823698 1 S px
136 1.710155 5 H s 85 -1.194763 3 Cl px
120 1.070473 4 Cl px 25 -1.035491 1 S pz
Vector 34 Occ=0.000000D+00 E= 1.856647D-01
MO Center= -7.8D-01, -3.0D-01, 1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.013666 2 C s 22 -7.563663 1 S s
52 3.937396 2 C pz 119 -3.820785 4 Cl s
50 -3.187505 2 C px 84 3.056587 3 Cl s
23 -2.327574 1 S px 25 -1.811084 1 S pz
120 1.658778 4 Cl px 51 -1.266613 2 C py
Vector 35 Occ=0.000000D+00 E= 1.902011D-01
MO Center= -1.5D+00, -6.1D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.881106 1 S py 20 -1.054093 1 S py
51 -0.863901 2 C py 23 -0.753297 1 S px
86 0.550895 3 Cl py 121 0.500790 4 Cl py
19 0.416523 1 S px 50 0.337265 2 C px
82 -0.311692 3 Cl py 117 -0.286119 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.137437D-01
MO Center= 1.5D+00, 5.8D-01, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.119581 2 C s 22 -2.494322 1 S s
122 0.938011 4 Cl pz 85 -0.851010 3 Cl px
119 -0.838943 4 Cl s 87 -0.798763 3 Cl pz
120 -0.619371 4 Cl px 45 0.583065 2 C s
84 -0.535690 3 Cl s 81 0.527172 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.227385D-01
MO Center= 6.1D-01, 2.6D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.440860 1 S s 24 1.276330 1 S py
86 -1.260612 3 Cl py 121 -1.260896 4 Cl py
50 1.027372 2 C px 119 -0.920403 4 Cl s
51 0.876540 2 C py 136 -0.665795 5 H s
49 -0.591593 2 C s 117 0.579347 4 Cl py
Vector 38 Occ=0.000000D+00 E= 2.228496D-01
MO Center= -7.1D-01, -3.0D-01, -7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.073508 1 S s 50 8.340738 2 C px
119 -6.428147 4 Cl s 136 -4.644761 5 H s
49 -4.126403 2 C s 25 -3.721897 1 S pz
51 3.216541 2 C py 23 2.772050 1 S px
84 -2.496807 3 Cl s 52 2.225404 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.314366D-01
MO Center= 7.9D-01, 3.1D-01, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.381103 4 Cl py 86 1.372379 3 Cl py
82 -0.618907 3 Cl py 117 0.621476 4 Cl py
120 0.551063 4 Cl px 85 -0.532751 3 Cl px
116 -0.249133 4 Cl px 81 0.241213 3 Cl px
22 -0.133915 1 S s 50 -0.088176 2 C px
Vector 40 Occ=0.000000D+00 E= 2.465581D-01
MO Center= -5.3D-01, -2.1D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.701529 1 S s 136 -5.465194 5 H s
50 2.939285 2 C px 49 -2.845417 2 C s
25 -2.194344 1 S pz 85 -2.023323 3 Cl px
52 1.572492 2 C pz 87 -1.541837 3 Cl pz
119 -1.221824 4 Cl s 51 1.151302 2 C py
Vector 41 Occ=0.000000D+00 E= 2.504439D-01
MO Center= -3.2D-01, -1.3D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.323679 1 S s 136 -4.898573 5 H s
49 -3.827081 2 C s 25 -3.693919 1 S pz
120 -2.019411 4 Cl px 119 1.951674 4 Cl s
50 1.893677 2 C px 21 1.500143 1 S pz
52 -1.198291 2 C pz 135 1.108870 5 H s
Vector 42 Occ=0.000000D+00 E= 2.720561D-01
MO Center= -3.3D-01, -1.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.052744 2 C s 119 -5.944767 4 Cl s
84 -3.666748 3 Cl s 50 2.976429 2 C px
23 -2.504554 1 S px 122 2.330800 4 Cl pz
22 -2.271713 1 S s 87 -1.952423 3 Cl pz
45 -1.938099 2 C s 52 1.185225 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.885219D-01
MO Center= -5.4D-01, -2.1D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 14.058751 2 C pz 119 -11.617057 4 Cl s
84 11.516975 3 Cl s 25 -2.463705 1 S pz
85 -1.955320 3 Cl px 22 1.913349 1 S s
120 1.708824 4 Cl px 50 1.315023 2 C px
49 -1.108429 2 C s 21 -0.981828 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.937257D-01
MO Center= 6.7D-04, -7.8D-05, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.617864 2 C py 50 -1.826448 2 C px
86 -1.769908 3 Cl py 121 -1.771407 4 Cl py
24 -1.407492 1 S py 85 0.700365 3 Cl px
120 0.694205 4 Cl px 47 -0.618601 2 C py
23 0.551977 1 S px 20 -0.242898 1 S py
Vector 45 Occ=0.000000D+00 E= 2.962779D-01
MO Center= -1.7D-01, -6.5D-02, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.342586 2 C s 22 -7.933280 1 S s
84 -5.747071 3 Cl s 119 -3.147798 4 Cl s
50 2.588011 2 C px 136 2.072357 5 H s
52 -1.894674 2 C pz 23 -1.780771 1 S px
25 1.677558 1 S pz 135 1.680604 5 H s
Vector 46 Occ=0.000000D+00 E= 3.215300D-01
MO Center= -4.8D-01, -1.9D-01, -8.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 21.445759 2 C s 22 -12.259300 1 S s
84 -7.391306 3 Cl s 119 -5.502391 4 Cl s
136 3.050794 5 H s 23 -2.729809 1 S px
50 -2.485119 2 C px 25 2.075835 1 S pz
85 1.929652 3 Cl px 87 -1.549807 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.286560D-01
MO Center= -1.2D-01, -4.6D-02, -5.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -4.456893 3 Cl s 22 4.251179 1 S s
119 -3.397037 4 Cl s 50 3.371849 2 C px
23 2.144424 1 S px 87 -1.867303 3 Cl pz
49 1.670764 2 C s 51 1.328046 2 C py
68 1.285722 3 Cl s 83 1.045230 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.421003D-01
MO Center= -3.6D-01, -1.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.550161 1 S s 49 -24.124589 2 C s
50 10.212493 2 C px 51 4.026516 2 C py
23 4.004719 1 S px 136 -3.516549 5 H s
84 2.491376 3 Cl s 25 -2.351147 1 S pz
19 2.288202 1 S px 6 2.078662 1 S s
Vector 49 Occ=0.000000D+00 E= 3.602633D-01
MO Center= 1.3D-01, 5.3D-02, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.269916 1 S s 50 13.036756 2 C px
84 -12.803466 3 Cl s 119 -11.023106 4 Cl s
49 5.232120 2 C s 51 5.141096 2 C py
122 3.457203 4 Cl pz 87 -3.181679 3 Cl pz
23 3.142506 1 S px 135 2.160926 5 H s
Vector 50 Occ=0.000000D+00 E= 3.919530D-01
MO Center= 5.4D-01, 2.2D-01, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -25.016976 4 Cl s 84 24.547771 3 Cl s
52 21.466668 2 C pz 87 4.673565 3 Cl pz
122 4.395572 4 Cl pz 120 4.240092 4 Cl px
85 -3.753433 3 Cl px 25 -2.219995 1 S pz
121 1.649361 4 Cl py 86 -1.494188 3 Cl py
Vector 51 Occ=0.000000D+00 E= 4.769464D-01
MO Center= -1.8D+00, -7.0D-01, 4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.547644 1 S s 49 -3.378697 2 C s
25 -2.853827 1 S pz 21 2.628985 1 S pz
136 -1.496254 5 H s 50 1.277635 2 C px
23 1.064232 1 S px 84 0.933920 3 Cl s
52 0.812783 2 C pz 19 -0.791584 1 S px
Vector 52 Occ=0.000000D+00 E= 5.022372D-01
MO Center= -1.7D+00, -6.6D-01, 9.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.516143 1 S py 24 -1.547140 1 S py
19 -0.992346 1 S px 17 -0.930399 1 S py
23 0.611360 1 S px 16 0.366991 1 S px
47 -0.307175 2 C py 51 -0.183174 2 C py
121 0.162645 4 Cl py 82 0.154134 3 Cl py
Vector 53 Occ=0.000000D+00 E= 5.165616D-01
MO Center= -1.1D+00, -4.1D-01, -2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.507574 1 S s 49 -9.506099 2 C s
50 4.296269 2 C px 136 -2.647562 5 H s
19 2.506449 1 S px 25 -1.900498 1 S pz
119 1.741735 4 Cl s 51 1.704089 2 C py
52 -1.558719 2 C pz 135 -1.240525 5 H s
Vector 54 Occ=0.000000D+00 E= 5.415580D-01
MO Center= -2.7D-01, -1.1D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.766321 1 S s 119 -6.720546 4 Cl s
52 5.048996 2 C pz 50 4.981219 2 C px
136 -2.083844 5 H s 49 -2.049383 2 C s
84 1.985172 3 Cl s 25 -1.947244 1 S pz
51 1.943645 2 C py 19 1.572859 1 S px
Vector 55 Occ=0.000000D+00 E= 5.515007D-01
MO Center= -1.1D+00, -4.4D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.552792 1 S d -1 141 -0.305565 5 H py
34 0.216883 1 S d 1 59 0.210074 2 C d -1
20 0.168480 1 S py 49 -0.141373 2 C s
86 0.131319 3 Cl py 22 0.128209 1 S s
27 0.124070 1 S d -1 93 0.121924 3 Cl d -2
Vector 56 Occ=0.000000D+00 E= 5.892582D-01
MO Center= 5.1D-01, 2.0D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.087530 1 S s 45 -2.689153 2 C s
49 -2.100106 2 C s 19 1.860660 1 S px
136 -1.795876 5 H s 50 1.778462 2 C px
25 -1.361708 1 S pz 83 1.353165 3 Cl pz
119 -1.148174 4 Cl s 118 -1.078978 4 Cl pz
Vector 57 Occ=0.000000D+00 E= 5.977594D-01
MO Center= -1.9D-01, -7.5D-02, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.587811 4 Cl py 82 0.560879 3 Cl py
31 0.344878 1 S d -2 35 -0.320065 1 S d 2
121 -0.312480 4 Cl py 86 -0.307723 3 Cl py
129 0.294766 4 Cl d -1 94 -0.261315 3 Cl d -1
58 -0.231875 2 C d -2 116 -0.231927 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.097234D-01
MO Center= -1.3D+00, -5.2D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.681345 3 Cl s 49 -6.178319 2 C s
50 -5.334198 2 C px 135 -4.252418 5 H s
22 -3.995193 1 S s 21 -3.196708 1 S pz
119 3.102662 4 Cl s 52 2.871636 2 C pz
51 -2.110926 2 C py 136 2.064748 5 H s
Vector 59 Occ=0.000000D+00 E= 6.262058D-01
MO Center= 6.1D-01, 2.5D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.170577 3 Cl py 117 -1.025045 4 Cl py
86 -0.805073 3 Cl py 121 0.711100 4 Cl py
81 -0.655859 3 Cl px 85 0.503126 3 Cl px
79 -0.473880 3 Cl py 114 0.410717 4 Cl py
116 0.297965 4 Cl px 78 0.282945 3 Cl px
Vector 60 Occ=0.000000D+00 E= 6.266732D-01
MO Center= 8.5D-01, 3.3D-01, -6.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.828837 3 Cl pz 46 -1.482037 2 C px
84 1.256009 3 Cl s 118 -1.130167 4 Cl pz
81 1.038996 3 Cl px 52 1.033185 2 C pz
136 -0.978818 5 H s 85 -0.968283 3 Cl px
87 -0.844443 3 Cl pz 6 -0.779303 1 S s
Vector 61 Occ=0.000000D+00 E= 6.292360D-01
MO Center= 4.5D-01, 1.8D-01, 6.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.426955 1 S s 119 -3.348989 4 Cl s
50 2.049283 2 C px 52 1.956979 2 C pz
118 1.883262 4 Cl pz 85 -1.239019 3 Cl px
120 1.119762 4 Cl px 136 -1.066632 5 H s
84 0.966887 3 Cl s 19 0.926302 1 S px
Vector 62 Occ=0.000000D+00 E= 6.361999D-01
MO Center= 9.4D-01, 3.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.441965 4 Cl py 82 1.269681 3 Cl py
121 -0.918828 4 Cl py 86 -0.798080 3 Cl py
114 -0.682342 4 Cl py 79 -0.608006 3 Cl py
116 -0.569638 4 Cl px 81 -0.497786 3 Cl px
20 -0.441781 1 S py 24 0.399513 1 S py
Vector 63 Occ=0.000000D+00 E= 6.637943D-01
MO Center= 9.3D-01, 3.7D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -6.953959 4 Cl s 84 6.754887 3 Cl s
52 5.582313 2 C pz 48 2.471858 2 C pz
116 1.879230 4 Cl px 118 1.505506 4 Cl pz
81 -1.415552 3 Cl px 83 1.282528 3 Cl pz
103 -1.036150 4 Cl s 87 0.947182 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.763805D-01
MO Center= 2.2D-01, 8.6D-02, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.682320 2 C s 84 -4.447997 3 Cl s
22 -3.600986 1 S s 119 -2.444236 4 Cl s
46 1.927222 2 C px 23 -1.294208 1 S px
83 -1.211063 3 Cl pz 19 1.121986 1 S px
52 -0.909350 2 C pz 81 0.860326 3 Cl px
Vector 65 Occ=0.000000D+00 E= 6.888940D-01
MO Center= 3.8D-01, 1.5D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.876802 4 Cl py 82 0.815458 3 Cl py
121 0.530810 4 Cl py 86 -0.482982 3 Cl py
114 0.458792 4 Cl py 79 -0.432370 3 Cl py
128 0.345259 4 Cl d -2 116 0.337903 4 Cl px
132 -0.325444 4 Cl d 2 81 -0.319508 3 Cl px
Vector 66 Occ=0.000000D+00 E= 7.083034D-01
MO Center= 2.9D-01, 1.1D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.400437 1 S s 49 -7.664199 2 C s
50 2.609875 2 C px 136 -2.157887 5 H s
25 -1.515581 1 S pz 19 1.441929 1 S px
21 1.243204 1 S pz 119 1.146412 4 Cl s
51 1.031714 2 C py 23 1.021258 1 S px
Vector 67 Occ=0.000000D+00 E= 7.249868D-01
MO Center= 1.5D-02, 6.7D-03, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.665330 1 S py 117 -0.552597 4 Cl py
93 0.400346 3 Cl d -2 82 -0.391700 3 Cl py
97 -0.371392 3 Cl d 2 31 0.357116 1 S d -2
121 0.350170 4 Cl py 35 -0.334256 1 S d 2
128 0.298078 4 Cl d -2 24 -0.284459 1 S py
Vector 68 Occ=0.000000D+00 E= 7.317472D-01
MO Center= 8.0D-01, 3.1D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.809538 3 Cl py 117 -0.672700 4 Cl py
129 0.477467 4 Cl d -1 94 0.425924 3 Cl d -1
86 -0.420895 3 Cl py 79 -0.410487 3 Cl py
114 0.346025 4 Cl py 121 0.334970 4 Cl py
81 -0.317652 3 Cl px 116 0.261541 4 Cl px
Vector 69 Occ=0.000000D+00 E= 7.465343D-01
MO Center= 5.4D-01, 2.1D-01, -8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.379902 3 Cl s 119 -4.991409 4 Cl s
52 4.047284 2 C pz 48 2.342921 2 C pz
49 -1.709575 2 C s 83 1.377737 3 Cl pz
87 1.031716 3 Cl pz 22 1.017684 1 S s
118 1.015374 4 Cl pz 68 0.832166 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.796526D-01
MO Center= 1.0D-01, 3.9D-02, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.476737 2 C py 47 -1.076065 2 C py
43 0.796661 2 C py 24 -0.586811 1 S py
50 -0.571710 2 C px 121 -0.487763 4 Cl py
86 -0.483592 3 Cl py 46 0.425459 2 C px
42 -0.314299 2 C px 94 -0.241099 3 Cl d -1
Vector 71 Occ=0.000000D+00 E= 8.047625D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.816711 1 S s 49 -2.732649 2 C s
135 -1.957498 5 H s 50 1.941778 2 C px
136 1.600475 5 H s 5 -1.477158 1 S s
22 1.186465 1 S s 119 -1.188073 4 Cl s
46 1.073437 2 C px 51 0.762260 2 C py
Vector 72 Occ=0.000000D+00 E= 8.545324D-01
MO Center= 1.5D-01, 6.1D-02, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.428085 3 Cl s 119 -2.026388 4 Cl s
52 1.747018 2 C pz 21 -1.271205 1 S pz
48 0.975603 2 C pz 118 0.941004 4 Cl pz
120 0.919017 4 Cl px 83 0.874261 3 Cl pz
85 -0.868485 3 Cl px 81 0.777703 3 Cl px
Vector 73 Occ=0.000000D+00 E= 9.326753D-01
MO Center= -8.7D-01, -3.4D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.215493 3 Cl s 52 3.460563 2 C pz
50 -2.862144 2 C px 6 -2.696505 1 S s
22 -2.173991 1 S s 46 -1.641281 2 C px
45 -1.570290 2 C s 25 -1.385981 1 S pz
87 1.377134 3 Cl pz 134 1.304532 5 H s
Vector 74 Occ=0.000000D+00 E= 9.484424D-01
MO Center= 1.8D-01, 7.1D-02, 4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -6.968176 4 Cl s 22 6.476859 1 S s
45 4.438063 2 C s 50 4.114489 2 C px
6 -2.621957 1 S s 23 2.173017 1 S px
52 2.078563 2 C pz 51 1.606864 2 C py
122 1.329911 4 Cl pz 84 -1.118117 3 Cl s
Vector 75 Occ=0.000000D+00 E= 9.764121D-01
MO Center= -1.4D-01, -5.3D-02, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.078372 2 C py 51 -1.306263 2 C py
46 -0.822671 2 C px 82 -0.765335 3 Cl py
117 -0.714898 4 Cl py 86 0.646187 3 Cl py
121 0.599637 4 Cl py 24 0.590399 1 S py
43 -0.533061 2 C py 50 0.505208 2 C px
Vector 76 Occ=0.000000D+00 E= 9.845239D-01
MO Center= -2.7D-01, -1.0D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.475070 4 Cl s 52 -6.100249 2 C pz
84 -5.964052 3 Cl s 6 -3.169347 1 S s
46 -1.949025 2 C px 50 -1.801935 2 C px
48 -1.721386 2 C pz 122 -1.642014 4 Cl pz
120 -1.264807 4 Cl px 49 -1.239311 2 C s
Vector 77 Occ=0.000000D+00 E= 1.043896D+00
MO Center= -1.2D+00, -4.3D-01, -5.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.988381 3 Cl s 49 -2.371329 2 C s
6 -2.297815 1 S s 50 -1.742453 2 C px
46 -1.456668 2 C px 22 -1.309434 1 S s
52 1.230998 2 C pz 87 0.932984 3 Cl pz
51 -0.903314 2 C py 20 -0.867016 1 S py
Vector 78 Occ=0.000000D+00 E= 1.044291D+00
MO Center= -8.9D-01, -4.1D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.812719 3 Cl s 49 -3.342234 2 C s
6 -3.281414 1 S s 50 -2.618403 2 C px
52 1.898334 2 C pz 22 -1.850498 1 S s
46 -1.568826 2 C px 87 1.344606 3 Cl pz
19 -1.323165 1 S px 45 1.175893 2 C s
Vector 79 Occ=0.000000D+00 E= 1.071889D+00
MO Center= -4.8D-02, -2.1D-02, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 4.008395 2 C pz 52 -2.996388 2 C pz
84 -2.662492 3 Cl s 119 2.662635 4 Cl s
68 2.201886 3 Cl s 103 -1.999628 4 Cl s
49 -1.651882 2 C s 25 1.070847 1 S pz
21 -0.974094 1 S pz 44 -0.843435 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.075392D+00
MO Center= -3.5D-01, -1.4D-01, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.925667 1 S s 49 -7.941599 2 C s
45 3.448476 2 C s 50 3.020450 2 C px
23 1.901297 1 S px 41 -1.780818 2 C s
119 1.710337 4 Cl s 6 -1.431978 1 S s
48 -1.395205 2 C pz 84 -1.351211 3 Cl s
Vector 81 Occ=0.000000D+00 E= 1.085646D+00
MO Center= 3.1D-01, 1.2D-01, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.998293 2 C px 22 -2.989216 1 S s
50 -2.945636 2 C px 119 2.494806 4 Cl s
103 -1.589244 4 Cl s 47 1.572559 2 C py
6 1.326676 1 S s 16 1.269511 1 S px
51 -1.157188 2 C py 5 0.913495 1 S s
Vector 82 Occ=0.000000D+00 E= 1.125290D+00
MO Center= -1.2D+00, -4.8D-01, -5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.897779 2 C s 22 -4.981880 1 S s
6 -3.892724 1 S s 84 -3.349356 3 Cl s
50 -2.174055 2 C px 52 -1.981326 2 C pz
45 1.939120 2 C s 119 1.829143 4 Cl s
19 -1.802024 1 S px 46 -1.167485 2 C px
Vector 83 Occ=0.000000D+00 E= 1.271698D+00
MO Center= -1.5D-02, -6.0D-03, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.995896 2 C d -2 62 -0.929305 2 C d 2
31 0.517240 1 S d -2 35 -0.483831 1 S d 2
94 -0.454443 3 Cl d -1 20 0.347398 1 S py
82 -0.326634 3 Cl py 129 0.312654 4 Cl d -1
17 0.276429 1 S py 59 -0.257693 2 C d -1
Vector 84 Occ=0.000000D+00 E= 1.286681D+00
MO Center= 4.3D-02, 1.7D-02, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.224536 2 C d -1 61 0.481365 2 C d 1
129 0.460019 4 Cl d -1 117 -0.429691 4 Cl py
94 0.376571 3 Cl d -1 82 0.374533 3 Cl py
32 -0.320063 1 S d -1 128 0.300882 4 Cl d -2
93 -0.276646 3 Cl d -2 132 -0.276367 4 Cl d 2
Vector 85 Occ=0.000000D+00 E= 1.329061D+00
MO Center= 1.3D-01, 4.9D-02, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.446927 1 S s 6 -2.890688 1 S s
103 2.775704 4 Cl s 46 -2.666124 2 C px
119 -2.666234 4 Cl s 50 2.094852 2 C px
84 -1.980842 3 Cl s 102 -1.788554 4 Cl s
68 1.769545 3 Cl s 45 1.584533 2 C s
Vector 86 Occ=0.000000D+00 E= 1.391815D+00
MO Center= 8.2D-01, 3.3D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -4.874340 3 Cl s 119 4.779767 4 Cl s
68 4.602422 3 Cl s 103 -4.108962 4 Cl s
52 -3.675951 2 C pz 48 3.379963 2 C pz
67 -2.172484 3 Cl s 102 1.882464 4 Cl s
87 -1.550197 3 Cl pz 83 1.507009 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.504837D+00
MO Center= 3.2D-01, 1.2D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.916426 2 C s 49 -5.753582 2 C s
103 -4.398745 4 Cl s 68 -3.299244 3 Cl s
119 3.055662 4 Cl s 84 2.490516 3 Cl s
6 -1.875169 1 S s 41 -1.593054 2 C s
118 1.538184 4 Cl pz 67 1.349547 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.513820D+00
MO Center= -1.4D+00, -5.5D-01, -8.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.725692 1 S s 142 -2.501891 5 H pz
135 -2.395296 5 H s 18 -2.299562 1 S pz
134 -2.136307 5 H s 22 -1.997142 1 S s
45 -1.597618 2 C s 33 1.281844 1 S d 0
68 1.256886 3 Cl s 50 -1.228671 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553932D+00
MO Center= -5.3D-02, -2.1D-02, -7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.302262 2 C s 46 2.634140 2 C px
16 2.351576 1 S px 60 1.973805 2 C d 0
45 -1.793294 2 C s 134 1.518465 5 H s
22 -1.502158 1 S s 33 -1.419372 1 S d 0
142 1.275831 5 H pz 84 -1.214882 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.563468D+00
MO Center= -3.1D-01, -1.2D-01, 3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.628997 3 Cl s 48 2.237112 2 C pz
61 -2.085757 2 C d 1 49 1.803575 2 C s
45 -1.746166 2 C s 80 1.299618 3 Cl pz
119 -1.279702 4 Cl s 18 1.006667 1 S pz
83 0.922490 3 Cl pz 6 -0.893305 1 S s
Vector 91 Occ=0.000000D+00 E= 1.899655D+00
MO Center= -1.6D+00, -6.2D-01, 8.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.929302 1 S py 14 -1.685828 1 S py
20 -1.184673 1 S py 16 -0.760914 1 S px
13 0.665045 1 S px 24 0.569407 1 S py
19 0.466664 1 S px 11 0.388650 1 S py
51 0.255209 2 C py 23 -0.224584 1 S px
Vector 92 Occ=0.000000D+00 E= 2.047586D+00
MO Center= -1.5D+00, -5.9D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.501806 1 S pz 6 -2.199562 1 S s
134 1.857569 5 H s 15 -1.826416 1 S pz
84 1.465629 3 Cl s 21 -1.279321 1 S pz
45 1.167935 2 C s 50 -0.987562 2 C px
142 0.920698 5 H pz 61 -0.767570 2 C d 1
Vector 93 Occ=0.000000D+00 E= 2.168984D+00
MO Center= -1.5D+00, -5.9D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.370413 1 S s 49 -4.041804 2 C s
16 -3.269120 1 S px 50 2.815813 2 C px
45 2.782977 2 C s 6 -2.421818 1 S s
46 -1.930202 2 C px 136 -1.708947 5 H s
13 1.672203 1 S px 17 -1.289154 1 S py
Vector 94 Occ=0.000000D+00 E= 2.388335D+00
MO Center= -1.2D+00, -4.7D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.938829 1 S d -1 32 -0.689740 1 S d -1
114 0.579071 4 Cl py 111 -0.569756 4 Cl py
79 -0.432168 3 Cl py 76 0.425479 3 Cl py
29 0.368578 1 S d 1 117 -0.351536 4 Cl py
82 0.274132 3 Cl py 34 -0.270354 1 S d 1
Vector 95 Occ=0.000000D+00 E= 2.413482D+00
MO Center= -1.3D+00, -5.1D-01, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.067712 1 S s 134 -0.859587 5 H s
33 0.795851 1 S d 0 28 -0.779468 1 S d 0
45 -0.688379 2 C s 84 -0.559725 3 Cl s
110 -0.498711 4 Cl px 113 0.443795 4 Cl px
21 -0.418522 1 S pz 29 0.413356 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.449572D+00
MO Center= -8.0D-01, -3.1D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.917631 3 Cl py 76 0.862176 3 Cl py
26 -0.656889 1 S d -2 30 0.612713 1 S d 2
114 -0.585692 4 Cl py 31 0.568018 1 S d -2
82 0.552395 3 Cl py 111 0.549028 4 Cl py
35 -0.529858 1 S d 2 78 0.366815 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.458262D+00
MO Center= 1.6D-02, 6.1D-03, 8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.131115 4 Cl py 111 -1.076525 4 Cl py
79 1.053408 3 Cl py 76 -1.003952 3 Cl py
117 -0.606716 4 Cl py 82 -0.562953 3 Cl py
26 -0.467859 1 S d -2 113 -0.447707 4 Cl px
30 0.435598 1 S d 2 105 0.428774 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.481172D+00
MO Center= 3.2D-01, 1.3D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.162664 3 Cl s 113 -1.055642 4 Cl px
110 0.996880 4 Cl px 78 0.974346 3 Cl px
75 -0.950433 3 Cl px 22 -0.923039 1 S s
115 0.827924 4 Cl pz 81 -0.775870 3 Cl px
112 -0.738284 4 Cl pz 116 0.720818 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.499244D+00
MO Center= 4.9D-01, 1.9D-01, 2.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.296939 4 Cl py 79 -1.233395 3 Cl py
111 -1.182955 4 Cl py 76 1.127157 3 Cl py
117 -0.730491 4 Cl py 82 0.683847 3 Cl py
113 -0.505456 4 Cl px 78 0.489598 3 Cl px
105 0.463929 4 Cl py 110 0.461279 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.522529D+00
MO Center= 3.4D-02, 1.4D-02, -2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.594290 5 H s 16 1.264035 1 S px
78 1.241385 3 Cl px 49 -1.077604 2 C s
75 -1.074632 3 Cl px 46 1.057232 2 C px
33 -1.040590 1 S d 0 113 1.013224 4 Cl px
18 0.859449 1 S pz 110 -0.832578 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.548473D+00
MO Center= 7.2D-03, 2.7D-03, -1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.440408 2 C s 22 1.419709 1 S s
45 1.201800 2 C s 16 -1.025903 1 S px
50 0.942465 2 C px 134 -0.935779 5 H s
6 -0.774895 1 S s 115 -0.680809 4 Cl pz
46 -0.672564 2 C px 33 0.612532 1 S d 0
Vector 102 Occ=0.000000D+00 E= 2.553127D+00
MO Center= 2.6D-01, 1.0D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.087086 3 Cl s 52 2.943066 2 C pz
119 -2.894244 4 Cl s 80 -1.306081 3 Cl pz
115 -1.298428 4 Cl pz 77 1.011440 3 Cl pz
22 0.984894 1 S s 112 0.979253 4 Cl pz
49 -0.852811 2 C s 83 0.693817 3 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599106D+00
MO Center= 7.5D-01, 3.0D-01, 4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.542160 4 Cl d -1 123 -0.477918 4 Cl d -2
127 0.452251 4 Cl d 2 89 0.401353 3 Cl d -1
79 0.395001 3 Cl py 76 -0.345476 3 Cl py
129 -0.338963 4 Cl d -1 88 0.328813 3 Cl d -2
128 0.312950 4 Cl d -2 92 -0.306274 3 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.601748D+00
MO Center= 8.2D-01, 3.3D-01, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566872 3 Cl d -2 92 -0.541816 3 Cl d 2
123 0.436058 4 Cl d -2 114 -0.396442 4 Cl py
127 -0.390549 4 Cl d 2 93 -0.366152 3 Cl d -2
97 0.350697 3 Cl d 2 89 0.346088 3 Cl d -1
111 0.344682 4 Cl py 128 -0.278558 4 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.611345D+00
MO Center= 1.6D-01, 6.1D-02, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.966835 2 C s 84 -1.694241 3 Cl s
22 -1.300565 1 S s 52 -1.037151 2 C pz
18 1.001753 1 S pz 6 -0.713709 1 S s
80 0.681210 3 Cl pz 61 -0.658929 2 C d 1
115 0.633090 4 Cl pz 34 -0.553557 1 S d 1
Vector 106 Occ=0.000000D+00 E= 2.649913D+00
MO Center= 4.0D-01, 1.6D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.876638 2 C s 22 -1.571146 1 S s
119 -1.281886 4 Cl s 134 -0.896938 5 H s
52 0.694451 2 C pz 115 -0.691458 4 Cl pz
16 -0.584435 1 S px 92 -0.574036 3 Cl d 2
136 0.568818 5 H s 45 0.563287 2 C s
Vector 107 Occ=0.000000D+00 E= 2.675394D+00
MO Center= 1.9D-01, 7.5D-02, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.468866 4 Cl s 52 -2.045646 2 C pz
84 -2.004685 3 Cl s 22 -1.024068 1 S s
48 0.909612 2 C pz 113 0.830249 4 Cl px
25 0.742705 1 S pz 110 -0.656154 4 Cl px
34 0.574857 1 S d 1 18 -0.566535 1 S pz
Vector 108 Occ=0.000000D+00 E= 2.697805D+00
MO Center= 7.7D-01, 3.0D-01, 7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.564532 4 Cl d -1 89 0.544917 3 Cl d -1
129 -0.495675 4 Cl d -1 94 -0.479516 3 Cl d -1
59 -0.431355 2 C d -1 123 0.393194 4 Cl d -2
127 -0.361904 4 Cl d 2 88 -0.352083 3 Cl d -2
128 -0.338906 4 Cl d -2 92 0.331655 3 Cl d 2
Vector 109 Occ=0.000000D+00 E= 2.703057D+00
MO Center= 7.2D-01, 2.8D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.037247 2 C s 84 -2.536981 3 Cl s
119 -2.015466 4 Cl s 6 1.518266 1 S s
45 -1.404485 2 C s 16 0.988880 1 S px
50 0.990207 2 C px 80 0.939772 3 Cl pz
115 -0.810489 4 Cl pz 22 -0.687500 1 S s
Vector 110 Occ=0.000000D+00 E= 2.739997D+00
MO Center= 7.4D-01, 2.9D-01, -9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.697751 3 Cl d -1 47 0.652620 2 C py
124 -0.638553 4 Cl d -1 94 -0.607127 3 Cl d -1
129 0.552310 4 Cl d -1 91 0.276115 3 Cl d 1
46 -0.259197 2 C px 123 -0.248174 4 Cl d -2
126 -0.248936 4 Cl d 1 117 -0.242742 4 Cl py
Vector 111 Occ=0.000000D+00 E= 2.769643D+00
MO Center= 6.2D-01, 2.4D-01, 5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.544243 3 Cl s 134 1.354991 5 H s
18 1.033012 1 S pz 52 0.951671 2 C pz
6 -0.893155 1 S s 119 -0.822951 4 Cl s
125 0.791518 4 Cl d 0 130 -0.784979 4 Cl d 0
90 -0.696490 3 Cl d 0 95 0.695749 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.794781D+00
MO Center= -1.1D+00, -4.2D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.134402 5 H s 119 2.293820 4 Cl s
49 -1.854753 2 C s 133 -1.417823 5 H s
135 -1.354442 5 H s 6 -1.277702 1 S s
50 -1.088274 2 C px 18 1.074948 1 S pz
142 0.939713 5 H pz 52 -0.857319 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.910219D+00
MO Center= 1.1D-01, 4.2D-02, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.650046 1 S s 45 -2.669607 2 C s
46 2.579224 2 C px 16 1.951051 1 S px
49 1.149658 2 C s 47 1.020306 2 C py
19 0.926732 1 S px 13 -0.797037 1 S px
17 0.768735 1 S py 113 -0.712822 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.969270D+00
MO Center= 2.6D-01, 1.0D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.964951 2 C pz 119 -2.300037 4 Cl s
84 2.279961 3 Cl s 68 1.981735 3 Cl s
103 -1.926365 4 Cl s 52 1.564986 2 C pz
6 1.390953 1 S s 134 -1.128415 5 H s
18 -1.120363 1 S pz 80 0.962546 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.037617D+00
MO Center= 1.8D-02, 7.5D-03, 2.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.538992 2 C py 39 -1.234886 2 C py
47 -0.997292 2 C py 51 0.795625 2 C py
42 -0.606534 2 C px 38 0.486850 2 C px
46 0.394959 2 C px 24 -0.350149 1 S py
86 -0.340884 3 Cl py 121 -0.339848 4 Cl py
Vector 116 Occ=0.000000D+00 E= 3.130839D+00
MO Center= 4.2D-01, 1.7D-01, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.998473 2 C s 49 -3.015813 2 C s
68 -2.540371 3 Cl s 103 -2.434542 4 Cl s
22 2.322054 1 S s 80 -1.694415 3 Cl pz
6 -1.546848 1 S s 115 1.530846 4 Cl pz
16 -1.417662 1 S px 77 1.010070 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.512476D+00
MO Center= -5.3D-02, -2.0D-02, -8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.188704 3 Cl s 42 1.990658 2 C px
45 1.646703 2 C s 80 -1.570505 3 Cl pz
49 -1.264675 2 C s 38 -1.140591 2 C px
60 1.031117 2 C d 0 16 0.979249 1 S px
103 -0.927859 4 Cl s 43 0.787188 2 C py
Vector 118 Occ=0.000000D+00 E= 3.568149D+00
MO Center= 1.1D-01, 4.4D-02, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.358102 4 Cl s 44 2.252176 2 C pz
115 1.705573 4 Cl pz 68 1.349599 3 Cl s
40 -1.262865 2 C pz 48 1.169203 2 C pz
61 -1.083252 2 C d 1 49 -1.059199 2 C s
113 1.009703 4 Cl px 80 0.979088 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.576007D+00
MO Center= -2.6D-02, -1.1D-02, 2.8D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.073961 2 C d -1 59 -0.776562 2 C d -1
56 0.422799 2 C d 1 61 -0.282211 2 C d 1
82 -0.206912 3 Cl py 117 0.163897 4 Cl py
32 0.155332 1 S d -1 94 -0.133402 3 Cl d -1
128 -0.113817 4 Cl d -2 132 0.110613 4 Cl d 2
Vector 120 Occ=0.000000D+00 E= 3.577858D+00
MO Center= 3.1D-02, 1.2D-02, 1.4D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.843471 2 C d -2 57 -0.791451 2 C d 2
58 -0.614955 2 C d -2 62 0.577063 2 C d 2
17 -0.193398 1 S py 31 -0.158659 1 S d -2
20 -0.152222 1 S py 129 -0.151693 4 Cl d -1
35 0.144578 1 S d 2 117 0.136223 4 Cl py
Vector 121 Occ=0.000000D+00 E= 3.605015D+00
MO Center= 5.8D-04, 7.6D-04, -8.0D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.144709 2 C s 22 2.028206 1 S s
50 0.787755 2 C px 57 0.723329 2 C d 2
53 0.677756 2 C d -2 68 -0.671400 3 Cl s
80 -0.625975 3 Cl pz 44 -0.536020 2 C pz
62 -0.524746 2 C d 2 58 -0.490690 2 C d -2
Vector 122 Occ=0.000000D+00 E= 3.835730D+00
MO Center= 1.8D-02, 7.5D-03, 2.0D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.375620 1 S s 60 -1.365584 2 C d 0
55 1.046301 2 C d 0 49 -1.035877 2 C s
45 0.812112 2 C s 6 -0.752807 1 S s
16 -0.686714 1 S px 46 -0.667391 2 C px
62 0.648707 2 C d 2 58 0.607072 2 C d -2
Vector 123 Occ=0.000000D+00 E= 3.844324D+00
MO Center= -1.9D-01, -7.3D-02, -1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.282358 3 Cl s 61 1.130549 2 C d 1
56 -1.014721 2 C d 1 18 -0.830392 1 S pz
52 0.678540 2 C pz 49 -0.618456 2 C s
6 0.534094 1 S s 59 -0.446518 2 C d -1
119 -0.411667 4 Cl s 135 -0.410687 5 H s
Vector 124 Occ=0.000000D+00 E= 3.914263D+00
MO Center= -1.8D+00, -7.0D-01, -1.2D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.156947 5 H py 141 -0.754217 5 H py
137 -0.455778 5 H px 140 0.296736 5 H px
20 0.248794 1 S py 32 -0.132833 1 S d -1
19 -0.096943 1 S px 24 -0.084882 1 S py
54 0.081892 2 C d -1 59 -0.072068 2 C d -1
Vector 125 Occ=0.000000D+00 E= 4.001574D+00
MO Center= -1.8D+00, -6.9D-01, -1.2D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.424047 1 S s 142 -1.020317 5 H pz
139 0.988752 5 H pz 119 -0.771247 4 Cl s
135 -0.771823 5 H s 52 0.747637 2 C pz
137 -0.724579 5 H px 18 -0.637332 1 S pz
84 0.626613 3 Cl s 22 -0.581316 1 S s
Vector 126 Occ=0.000000D+00 E= 4.122330D+00
MO Center= -1.5D+00, -6.0D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.036121 2 C s 119 -2.009587 4 Cl s
135 1.088883 5 H s 142 0.932012 5 H pz
6 -0.915160 1 S s 137 -0.848503 5 H px
139 -0.812492 5 H pz 52 0.775308 2 C pz
140 0.699952 5 H px 61 0.678725 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.297069D+00
MO Center= -1.6D+00, -6.2D-01, 7.0D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.028142 1 S s 3 -2.564007 1 S s
5 -1.905378 1 S s 22 1.225722 1 S s
50 1.181497 2 C px 6 0.792147 1 S s
49 -0.696502 2 C s 84 -0.544792 3 Cl s
119 -0.513714 4 Cl s 51 0.465964 2 C py
Vector 128 Occ=0.000000D+00 E= 1.012452D+01
MO Center= 8.0D-01, 3.1D-01, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.252485 3 Cl s 101 2.253041 4 Cl s
49 2.050154 2 C s 65 -1.894021 3 Cl s
100 -1.894165 4 Cl s 84 -1.786586 3 Cl s
119 -1.632361 4 Cl s 67 -1.466479 3 Cl s
102 -1.470443 4 Cl s 103 1.391692 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.019842D+01
MO Center= 8.1D-01, 3.2D-01, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.270328 3 Cl s 101 -2.271303 4 Cl s
119 2.249256 4 Cl s 84 -2.218414 3 Cl s
65 -1.899692 3 Cl s 100 1.900399 4 Cl s
52 -1.654218 2 C pz 67 -1.478593 3 Cl s
102 1.476514 4 Cl s 68 1.267232 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767833D+01
MO Center= -1.6D+00, -6.3D-01, 9.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.280172 1 S py 8 -1.128020 1 S py
14 -0.881398 1 S py 17 0.556077 1 S py
10 -0.504865 1 S px 7 0.444860 1 S px
13 0.347597 1 S px 20 -0.316986 1 S py
16 -0.219269 1 S px 24 0.158205 1 S py
Vector 131 Occ=0.000000D+00 E= 1.784396D+01
MO Center= -1.6D+00, -6.3D-01, 9.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.388470 1 S pz 9 -1.209194 1 S pz
15 -1.039153 1 S pz 18 1.006803 1 S pz
22 -0.549802 1 S s 6 -0.509465 1 S s
134 0.420176 5 H s 50 -0.381138 2 C px
21 -0.342512 1 S pz 25 0.251606 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.799432D+01
MO Center= -1.6D+00, -6.2D-01, 8.9D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.820147 1 S s 49 -1.424770 2 C s
10 -1.309474 1 S px 16 -1.171511 1 S px
45 1.145843 2 C s 7 1.127228 1 S px
6 -1.064843 1 S s 13 1.060017 1 S px
50 0.716468 2 C px 46 -0.697333 2 C px
Vector 133 Occ=0.000000D+00 E= 2.373039D+01
MO Center= 7.1D-03, 3.1D-03, 2.5D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.175253 2 C s 36 2.019537 2 C s
49 1.085996 2 C s 22 -1.061637 1 S s
45 -0.627370 2 C s 41 0.549761 2 C s
50 -0.429711 2 C px 23 -0.311262 1 S px
74 0.189634 3 Cl pz 109 -0.187044 4 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.610048D+01
MO Center= 8.1D-01, 3.2D-01, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.268416 3 Cl py 108 2.258448 4 Cl py
70 2.244835 3 Cl py 105 2.234993 4 Cl py
76 -1.590921 3 Cl py 111 -1.584057 4 Cl py
72 -0.893037 3 Cl px 107 -0.889010 4 Cl px
69 -0.883753 3 Cl px 104 -0.879777 4 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614996D+01
MO Center= 8.0D-01, 3.1D-01, -3.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.270022 4 Cl py 73 2.258677 3 Cl py
105 -2.247521 4 Cl py 70 2.236266 3 Cl py
111 1.599118 4 Cl py 76 -1.591011 3 Cl py
72 -0.897424 3 Cl px 107 0.898153 4 Cl px
69 -0.888519 3 Cl px 104 0.889249 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621535D+01
MO Center= 8.1D-01, 3.2D-01, 2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.906904 4 Cl px 104 1.888923 4 Cl px
72 -1.671217 3 Cl px 69 -1.655448 3 Cl px
109 -1.654915 4 Cl pz 106 -1.639860 4 Cl pz
110 -1.345657 4 Cl px 74 -1.311429 3 Cl pz
71 -1.299547 3 Cl pz 75 1.179560 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.635441D+01
MO Center= 8.1D-01, 3.2D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.226162 3 Cl px 69 2.208479 3 Cl px
107 1.841372 4 Cl px 104 1.826876 4 Cl px
75 -1.596795 3 Cl px 110 -1.322870 4 Cl px
74 1.132616 3 Cl pz 71 1.123306 3 Cl pz
109 -1.036818 4 Cl pz 106 -1.028248 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.713039D+01
MO Center= 7.8D-01, 3.1D-01, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.997072 4 Cl pz 109 1.997845 4 Cl pz
71 1.970470 3 Cl pz 74 1.971178 3 Cl pz
112 -1.535737 4 Cl pz 77 -1.516645 3 Cl pz
104 1.515574 4 Cl px 107 1.516516 4 Cl px
69 -1.311530 3 Cl px 72 -1.312361 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.759818D+01
MO Center= 7.8D-01, 3.1D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.368021 3 Cl pz 74 2.360287 3 Cl pz
49 2.216484 2 C s 106 -2.149778 4 Cl pz
109 -2.142736 4 Cl pz 45 -2.027656 2 C s
77 -1.860389 3 Cl pz 112 1.688958 4 Cl pz
80 1.394004 3 Cl pz 115 -1.263577 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895984D+02
MO Center= -1.6D+00, -6.3D-01, 8.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.881013 1 S s 1 -1.538868 1 S s
3 -1.367242 1 S s 4 0.915439 1 S s
5 -0.419166 1 S s 22 0.258949 1 S s
50 0.258455 2 C px 6 0.185787 1 S s
49 -0.150689 2 C s 119 -0.113669 4 Cl s
Vector 141 Occ=0.000000D+00 E= 2.162307D+02
MO Center= 8.0D-01, 3.2D-01, -1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.357300 3 Cl s 99 1.355577 4 Cl s
63 -1.091427 3 Cl s 98 -1.090034 4 Cl s
65 -1.029853 3 Cl s 100 -1.028608 4 Cl s
66 0.704432 3 Cl s 101 0.703691 4 Cl s
49 0.482419 2 C s 84 -0.422228 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.163073D+02
MO Center= 8.0D-01, 3.2D-01, -8.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.356174 3 Cl s 99 -1.357927 4 Cl s
63 -1.090163 3 Cl s 98 1.091564 4 Cl s
65 -1.031604 3 Cl s 100 1.032989 4 Cl s
66 0.709054 3 Cl s 101 -0.710062 4 Cl s
119 0.536881 4 Cl s 84 -0.530367 3 Cl s
center of mass
--------------
x = 0.05553367 y = 0.02189890 z = 0.01972097
moments of inertia (a.u.)
------------------
628.259316170719 -181.790650204275 -11.266141595836
-181.790650204275 1018.092164921710 -2.204600569764
-11.266141595836 -2.204600569764 533.083311532643
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.143339 0.071669 0.071669 -0.000000
1 0 1 0 0.057492 0.028746 0.028746 0.000000
1 0 0 1 -0.298980 -0.149490 -0.149490 -0.000000
2 2 0 0 -42.742879 -138.624772 -138.624772 234.506665
2 1 1 0 -1.029641 -46.708782 -46.708782 92.387922
2 1 0 1 1.592050 -3.869809 -3.869809 9.331669
2 0 2 0 -40.540342 -38.471288 -38.471288 36.402235
2 0 1 1 0.642365 -0.975163 -0.975163 2.592691
2 0 0 2 -40.779087 -157.092848 -157.092848 273.406609
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.007122 -1.185256 0.170516 0.026130 0.010186 -0.002541
2 C 0.007143 0.003476 0.047854 -0.012727 -0.005128 0.004648
3 Cl 1.401647 0.563798 -2.825097 -0.008610 -0.003470 0.009167
4 Cl 1.625561 0.629221 2.784687 -0.003386 -0.001190 -0.007256
5 H -3.391435 -1.338079 -2.328420 -0.001408 -0.000399 -0.004018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.99 |
----------------------------------------
| WALL | 0.00 | 5.99 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1357.22410855 0.0D+00 0.02681 0.00998 0.00000 0.00000 23.2
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 1.71587 -0.02681
2 Stretch 1 5 1.34037 0.00418
3 Stretch 2 3 1.71575 -0.01242
4 Stretch 2 4 1.71482 -0.00805
5 Bend 1 2 3 119.78180 -0.00508
6 Bend 1 2 4 120.20627 0.00330
7 Bend 2 1 5 97.22948 0.00107
8 Bend 3 2 4 120.01192 0.00178
9 Torsion 3 2 1 5 0.22323 -0.00005
10 Torsion 4 2 1 5 -179.73518 -0.00015
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 23.3
Time prior to 1st pass: 23.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2251620664 -1.61D+03 8.53D-04 3.92D-03 24.6
d= 0,ls=0.0,diis 2 -1357.2258365275 -6.74D-04 5.74D-04 4.22D-04 26.0
d= 0,ls=0.0,diis 3 -1357.2258504779 -1.40D-05 2.28D-04 4.91D-04 27.2
d= 0,ls=0.0,diis 4 -1357.2259123741 -6.19D-05 8.78D-05 7.82D-06 28.5
d= 0,ls=0.0,diis 5 -1357.2259142790 -1.90D-06 2.61D-05 1.09D-06 29.8
d= 0,ls=0.0,diis 6 -1357.2259145973 -3.18D-07 1.30D-05 4.97D-08 31.1
d= 0,ls=0.0,diis 7 -1357.2259146425 -4.52D-08 5.07D-06 7.86D-09 32.4
Total DFT energy = -1357.225914642475
One electron energy = -2384.903238831617
Coulomb energy = 864.479154044955
Exchange-Corr. energy = -88.143860005853
Nuclear repulsion energy = 251.342030150041
Numeric. integr. density = 57.999998919511
Total iterative time = 9.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024973D+02
MO Center= 7.9D-01, 3.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654126 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024965D+02
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654126 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972878D+01
MO Center= -1.6D+00, -6.4D-01, 9.9D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038688D+01
MO Center= 9.7D-03, 5.2D-03, 8.9D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564289 2 C s 37 0.463986 2 C s
Vector 5 Occ=2.000000D+00 E=-9.637499D+00
MO Center= 7.9D-01, 3.2D-01, -1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615866 3 Cl s 65 0.496418 3 Cl s
64 -0.327293 3 Cl s 63 -0.121979 3 Cl s
67 0.050642 3 Cl s 84 0.035510 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.636711D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615871 4 Cl s 100 0.496411 4 Cl s
99 -0.327292 4 Cl s 98 -0.121979 4 Cl s
102 0.050655 4 Cl s 119 0.033487 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092511D+00
MO Center= -1.6D+00, -6.4D-01, 9.7D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597938 1 S s 3 0.516031 1 S s
2 -0.320421 1 S s 1 -0.119726 1 S s
5 0.046338 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362404D+00
MO Center= 7.9D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.085856 3 Cl pz 69 -0.552499 3 Cl px
74 0.294359 3 Cl pz 70 -0.221056 3 Cl py
72 -0.149775 3 Cl px 73 -0.059925 3 Cl py
77 0.040473 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.361658D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.052090 4 Cl pz 104 0.609468 4 Cl px
109 0.285206 4 Cl pz 105 0.234185 4 Cl py
107 0.165218 4 Cl px 108 0.063484 4 Cl py
112 0.039220 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.356901D+00
MO Center= 7.9D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.012008 3 Cl px 71 0.595458 3 Cl pz
70 0.395651 3 Cl py 72 0.274229 3 Cl px
74 0.161353 3 Cl pz 73 0.107212 3 Cl py
75 0.036505 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356135D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.978367 4 Cl px 106 -0.653320 4 Cl pz
105 0.388883 4 Cl py 107 0.265112 4 Cl px
109 -0.177033 4 Cl pz 108 0.105377 4 Cl py
110 0.035305 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.355923D+00
MO Center= 7.9D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.153235 3 Cl py 69 -0.453295 3 Cl px
73 0.312475 3 Cl py 72 -0.122823 3 Cl px
76 0.041475 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.355100D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.152946 4 Cl py 104 -0.454019 4 Cl px
108 0.312397 4 Cl py 107 -0.123019 4 Cl px
111 0.041454 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014342D+00
MO Center= -1.6D+00, -6.4D-01, 9.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.520165 1 S pz 10 0.447019 1 S px
9 0.278266 1 S pz 7 0.239137 1 S px
11 0.178043 1 S py 8 0.095245 1 S py
15 0.040979 1 S pz 13 0.035855 1 S px
Vector 15 Occ=2.000000D+00 E=-6.012070D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.483797 1 S px 12 -0.481331 1 S pz
7 0.259003 1 S px 9 -0.257686 1 S pz
11 0.190990 1 S py 8 0.102248 1 S py
13 0.038087 1 S px 15 -0.037247 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007827D+00
MO Center= -1.6D+00, -6.4D-01, 9.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.659190 1 S py 8 0.353218 1 S py
10 -0.261297 1 S px 7 -0.140013 1 S px
14 0.049086 1 S py
Vector 17 Occ=2.000000D+00 E=-8.020336D-01
MO Center= 4.8D-01, 1.9D-01, 4.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.356614 4 Cl s 67 0.352649 3 Cl s
103 0.319604 4 Cl s 68 0.314121 3 Cl s
41 0.242947 2 C s 101 -0.241734 4 Cl s
66 -0.239005 3 Cl s 5 0.135273 1 S s
100 -0.119754 4 Cl s 65 -0.118462 3 Cl s
Vector 18 Occ=2.000000D+00 E=-7.357204D-01
MO Center= 7.2D-01, 2.8D-01, -2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.435301 3 Cl s 102 -0.432909 4 Cl s
68 0.410648 3 Cl s 103 -0.406407 4 Cl s
66 -0.292473 3 Cl s 101 0.290705 4 Cl s
65 -0.145457 3 Cl s 100 0.144535 4 Cl s
44 -0.094103 2 C pz 119 0.086275 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.606371D-01
MO Center= -1.1D+00, -4.3D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.559043 1 S s 6 0.366946 1 S s
4 -0.320483 1 S s 67 -0.174578 3 Cl s
68 -0.174178 3 Cl s 3 -0.173258 1 S s
103 -0.162354 4 Cl s 102 -0.159048 4 Cl s
66 0.116134 3 Cl s 101 0.106192 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.532714D-01
MO Center= -1.6D-02, -6.9D-03, -9.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.326792 2 C s 45 0.313446 2 C s
103 -0.245977 4 Cl s 68 -0.223610 3 Cl s
102 -0.209204 4 Cl s 5 -0.191134 1 S s
67 -0.178993 3 Cl s 115 -0.172518 4 Cl pz
80 0.161056 3 Cl pz 6 -0.159096 1 S s
Vector 21 Occ=2.000000D+00 E=-3.432442D-01
MO Center= -2.2D-01, -8.3D-02, -4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.268904 3 Cl pz 18 -0.219341 1 S pz
71 -0.167302 3 Cl pz 113 0.152948 4 Cl px
134 0.152103 5 H s 44 -0.148940 2 C pz
68 -0.144172 3 Cl s 6 -0.138574 1 S s
78 -0.136019 3 Cl px 83 0.129585 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-3.084400D-01
MO Center= 1.2D-01, 4.4D-02, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.327833 4 Cl pz 16 0.221479 1 S px
78 -0.208465 3 Cl px 106 -0.205493 4 Cl pz
118 0.166887 4 Cl pz 42 -0.155327 2 C px
112 0.151110 4 Cl pz 44 -0.142162 2 C pz
69 0.132464 3 Cl px 81 -0.116241 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.681745D-01
MO Center= 4.2D-01, 1.7D-01, -6.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.290348 3 Cl py 114 0.289980 4 Cl py
43 0.179459 2 C py 70 -0.179179 3 Cl py
105 -0.178933 4 Cl py 82 0.166440 3 Cl py
117 0.165042 4 Cl py 17 0.134217 1 S py
76 0.133210 3 Cl py 111 0.133006 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.545532D-01
MO Center= -6.9D-01, -2.7D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295108 1 S s 18 0.278311 1 S pz
80 0.248833 3 Cl pz 5 0.231028 1 S s
113 0.193755 4 Cl px 134 -0.193772 5 H s
15 0.164620 1 S pz 71 -0.155603 3 Cl pz
83 0.146995 3 Cl pz 4 -0.128191 1 S s
Vector 25 Occ=2.000000D+00 E=-2.052935D-01
MO Center= 8.1D-01, 3.2D-01, -2.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.374797 3 Cl py 114 -0.372240 4 Cl py
82 0.251031 3 Cl py 117 -0.247235 4 Cl py
70 -0.230485 3 Cl py 105 0.228824 4 Cl py
76 0.175240 3 Cl py 111 -0.173929 4 Cl py
78 -0.147589 3 Cl px 113 0.145552 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.991348D-01
MO Center= 3.1D-01, 1.2D-01, 7.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.369583 4 Cl px 116 0.261611 4 Cl px
104 -0.229023 4 Cl px 16 0.220694 1 S px
78 0.182081 3 Cl px 115 -0.182065 4 Cl pz
110 0.174617 4 Cl px 114 0.145597 4 Cl py
118 -0.134632 4 Cl pz 81 0.121871 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.888750D-01
MO Center= 4.5D-01, 1.8D-01, -5.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.371661 3 Cl px 81 0.273352 3 Cl px
80 0.230109 3 Cl pz 115 0.228827 4 Cl pz
69 -0.226464 3 Cl px 75 0.172467 3 Cl px
83 0.167963 3 Cl pz 113 -0.159545 4 Cl px
118 0.156336 4 Cl pz 18 -0.150525 1 S pz
Vector 28 Occ=2.000000D+00 E=-1.530665D-01
MO Center= -1.1D+00, -4.2D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.457515 1 S py 20 0.273790 1 S py
14 0.228222 1 S py 16 -0.180601 1 S px
114 -0.175311 4 Cl py 79 -0.166304 3 Cl py
11 -0.156894 1 S py 117 -0.133302 4 Cl py
82 -0.128937 3 Cl py 19 -0.108061 1 S px
Vector 29 Occ=2.000000D+00 E= 1.871665D-02
MO Center= -2.1D-01, -8.3D-02, 1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.559382 2 C py 47 0.457640 2 C py
43 0.327399 2 C py 24 -0.256678 1 S py
17 -0.231394 1 S py 20 -0.228854 1 S py
86 -0.229230 3 Cl py 50 -0.220820 2 C px
39 0.212811 2 C py 121 -0.210055 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.236214D-01
MO Center= -2.5D+00, -9.7D-01, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.769379 1 S s 49 -6.714067 2 C s
136 -4.784429 5 H s 25 -1.957272 1 S pz
119 1.902542 4 Cl s 84 1.694658 3 Cl s
23 1.054105 1 S px 50 0.609676 2 C px
85 -0.591303 3 Cl px 120 -0.556269 4 Cl px
Vector 31 Occ=0.000000D+00 E= 1.558034D-01
MO Center= 2.5D-01, 1.0D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.242560 1 S s 50 5.082408 2 C px
84 -5.069031 3 Cl s 119 -3.644519 4 Cl s
23 2.602549 1 S px 87 -2.086728 3 Cl pz
51 2.000285 2 C py 122 1.879395 4 Cl pz
49 1.739608 2 C s 136 -1.419362 5 H s
Vector 32 Occ=0.000000D+00 E= 1.655568D-01
MO Center= -9.7D-03, -5.1D-03, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.109590 4 Cl s 84 -3.635330 3 Cl s
52 -3.589165 2 C pz 122 -2.050543 4 Cl pz
49 -1.794109 2 C s 87 -1.418052 3 Cl pz
85 1.212334 3 Cl px 23 1.143647 1 S px
120 -1.113488 4 Cl px 22 -1.073587 1 S s
Vector 33 Occ=0.000000D+00 E= 1.711584D-01
MO Center= -9.0D-01, -3.5D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.258104 3 Cl s 49 -5.037508 2 C s
52 4.960026 2 C pz 119 -3.994456 4 Cl s
87 2.116616 3 Cl pz 23 1.875385 1 S px
136 1.614175 5 H s 85 -1.411122 3 Cl px
120 1.098862 4 Cl px 122 0.902968 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.847030D-01
MO Center= -9.2D-01, -3.6D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.769222 2 C s 22 -6.856388 1 S s
52 4.378926 2 C pz 119 -4.065245 4 Cl s
84 3.652260 3 Cl s 50 -3.050085 2 C px
23 -1.974278 1 S px 25 -1.912482 1 S pz
120 1.649946 4 Cl px 51 -1.213719 2 C py
Vector 35 Occ=0.000000D+00 E= 1.891025D-01
MO Center= -1.6D+00, -6.4D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.899088 1 S py 20 -1.057216 1 S py
51 -0.877382 2 C py 23 -0.761122 1 S px
86 0.566794 3 Cl py 121 0.478521 4 Cl py
19 0.417120 1 S px 50 0.344976 2 C px
82 -0.309320 3 Cl py 117 -0.267880 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.137968D-01
MO Center= 1.6D+00, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.758740 2 C s 119 -1.595161 4 Cl s
50 1.217858 2 C px 85 -1.070326 3 Cl px
122 1.009527 4 Cl pz 87 -0.818144 3 Cl pz
120 -0.704495 4 Cl px 45 0.689914 2 C s
52 0.574846 2 C pz 81 0.567902 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.225577D-01
MO Center= 6.9D-01, 2.7D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.282731 3 Cl py 121 1.171777 4 Cl py
24 -1.132194 1 S py 82 -0.591873 3 Cl py
117 -0.542746 4 Cl py 20 0.530782 1 S py
22 -0.530702 1 S s 51 -0.529922 2 C py
85 -0.463705 3 Cl px 120 -0.436508 4 Cl px
Vector 38 Occ=0.000000D+00 E= 2.231628D-01
MO Center= -7.6D-01, -3.0D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.018518 1 S s 50 8.164670 2 C px
119 -5.665626 4 Cl s 49 -4.719105 2 C s
136 -4.453012 5 H s 25 -3.543365 1 S pz
51 3.201255 2 C py 23 2.872423 1 S px
84 -2.706849 3 Cl s 52 1.706563 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.314004D-01
MO Center= 8.2D-01, 3.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.451478 4 Cl py 86 -1.297405 3 Cl py
117 -0.656711 4 Cl py 82 0.587845 3 Cl py
120 -0.579687 4 Cl px 85 0.500842 3 Cl px
116 0.263639 4 Cl px 81 -0.228101 3 Cl px
22 0.179442 1 S s 50 0.126688 2 C px
Vector 40 Occ=0.000000D+00 E= 2.470010D-01
MO Center= -4.4D-02, -1.7D-02, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.095858 1 S s 136 -4.520540 5 H s
50 2.648266 2 C px 85 -2.086273 3 Cl px
87 -1.602121 3 Cl pz 119 -1.601118 4 Cl s
25 -1.582687 1 S pz 52 1.573944 2 C pz
49 -1.408940 2 C s 51 1.035863 2 C py
Vector 41 Occ=0.000000D+00 E= 2.507870D-01
MO Center= -7.8D-01, -3.1D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.648762 1 S s 136 -5.915996 5 H s
25 -4.141184 1 S pz 49 -2.847025 2 C s
50 2.752091 2 C px 120 -1.863735 4 Cl px
21 1.611904 1 S pz 19 1.205502 1 S px
135 1.210041 5 H s 119 1.141185 4 Cl s
Vector 42 Occ=0.000000D+00 E= 2.678653D-01
MO Center= -4.3D-01, -1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.286121 2 C s 119 -6.260088 4 Cl s
84 -3.267246 3 Cl s 50 2.824491 2 C px
22 -2.314725 1 S s 122 2.314011 4 Cl pz
23 -2.137086 1 S px 87 -1.795314 3 Cl pz
45 -1.772504 2 C s 52 1.651705 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.888629D-01
MO Center= -5.2D-01, -2.0D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 13.190163 2 C pz 119 -10.763781 4 Cl s
84 10.682597 3 Cl s 25 -2.059645 1 S pz
85 -1.848834 3 Cl px 120 1.657579 4 Cl px
22 1.464658 1 S s 49 -1.089581 2 C s
21 -1.003251 1 S pz 50 0.923576 2 C px
Vector 44 Occ=0.000000D+00 E= 2.944523D-01
MO Center= -1.7D-03, -1.4D-02, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.492652 2 C py 50 -1.811697 2 C px
86 -1.749768 3 Cl py 121 -1.699351 4 Cl py
24 -1.358361 1 S py 85 0.693759 3 Cl px
120 0.668304 4 Cl px 47 -0.619501 2 C py
23 0.551468 1 S px 46 0.245819 2 C px
Vector 45 Occ=0.000000D+00 E= 2.962609D-01
MO Center= -1.8D-01, -5.7D-02, -2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.729746 2 C s 22 -7.286373 1 S s
84 -5.248056 3 Cl s 119 -3.385093 4 Cl s
50 2.768530 2 C px 136 1.826011 5 H s
23 -1.747803 1 S px 135 1.705904 5 H s
25 1.421737 1 S pz 52 -1.359506 2 C pz
Vector 46 Occ=0.000000D+00 E= 3.192512D-01
MO Center= -5.1D-01, -2.0D-01, 7.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.877394 2 C s 22 -8.113482 1 S s
84 -7.318317 3 Cl s 119 -4.834986 4 Cl s
136 2.544127 5 H s 23 -1.942460 1 S px
25 1.880967 1 S pz 85 1.715861 3 Cl px
52 -1.461170 2 C pz 87 -1.424565 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.258843D-01
MO Center= -1.2D-01, -4.6D-02, -4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.221401 1 S s 84 -3.625549 3 Cl s
50 3.418093 2 C px 119 -2.498999 4 Cl s
23 2.322950 1 S px 87 -1.614011 3 Cl pz
51 1.343634 2 C py 68 1.202020 3 Cl s
48 1.033825 2 C pz 83 1.028828 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.392720D-01
MO Center= -1.4D-01, -5.4D-02, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 26.748529 2 C s 22 -23.323256 1 S s
50 -8.736281 2 C px 84 -4.360511 3 Cl s
23 -3.878624 1 S px 136 3.641615 5 H s
51 -3.450924 2 C py 25 2.489797 1 S pz
119 -2.275434 4 Cl s 19 -2.036307 1 S px
Vector 49 Occ=0.000000D+00 E= 3.600889D-01
MO Center= 1.2D-01, 5.3D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.400233 1 S s 50 14.099836 2 C px
84 -13.303620 3 Cl s 119 -10.107647 4 Cl s
51 5.554905 2 C py 23 3.597630 1 S px
87 -3.370076 3 Cl pz 122 3.277955 4 Cl pz
49 2.948831 2 C s 136 -2.259542 5 H s
Vector 50 Occ=0.000000D+00 E= 3.919051D-01
MO Center= 5.7D-01, 2.3D-01, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -24.046168 4 Cl s 84 23.319980 3 Cl s
52 20.438137 2 C pz 87 4.445620 3 Cl pz
122 4.390490 4 Cl pz 120 4.071617 4 Cl px
85 -3.763702 3 Cl px 25 -1.931041 1 S pz
121 1.571663 4 Cl py 86 -1.489578 3 Cl py
Vector 51 Occ=0.000000D+00 E= 4.758459D-01
MO Center= -1.8D+00, -7.2D-01, 4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.648771 1 S s 25 -2.693349 1 S pz
21 2.664543 1 S pz 49 -2.655322 2 C s
136 -1.341276 5 H s 23 0.938265 1 S px
50 0.869613 2 C px 19 -0.864180 1 S px
6 -0.738571 1 S s 18 -0.692319 1 S pz
Vector 52 Occ=0.000000D+00 E= 5.018894D-01
MO Center= -1.7D+00, -6.7D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.512424 1 S py 24 -1.550243 1 S py
19 -0.992772 1 S px 17 -0.932483 1 S py
23 0.614130 1 S px 16 0.368482 1 S px
47 -0.308736 2 C py 82 0.162494 3 Cl py
51 -0.145663 2 C py 117 0.145389 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.134487D-01
MO Center= -1.2D+00, -4.9D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.014493 1 S s 49 -9.237627 2 C s
50 4.722385 2 C px 136 -2.862835 5 H s
19 2.717148 1 S px 25 -2.110242 1 S pz
51 1.872710 2 C py 52 -1.437755 2 C pz
119 1.369332 4 Cl s 135 -1.203944 5 H s
Vector 54 Occ=0.000000D+00 E= 5.411953D-01
MO Center= -3.0D-01, -1.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.312366 1 S s 119 -6.924079 4 Cl s
52 5.264695 2 C pz 50 4.805439 2 C px
84 2.178031 3 Cl s 25 -1.935460 1 S pz
136 -1.929109 5 H s 51 1.870713 2 C py
49 -1.733477 2 C s 19 1.523664 1 S px
Vector 55 Occ=0.000000D+00 E= 5.531668D-01
MO Center= -1.2D+00, -4.6D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.558380 1 S d -1 141 -0.309743 5 H py
34 0.216041 1 S d 1 59 0.205240 2 C d -1
49 -0.176196 2 C s 119 0.162553 4 Cl s
121 -0.140934 4 Cl py 20 0.127423 1 S py
27 0.125559 1 S d -1 140 0.119943 5 H px
Vector 56 Occ=0.000000D+00 E= 5.873107D-01
MO Center= 7.3D-01, 2.9D-01, -9.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.674305 1 S s 45 -2.566534 2 C s
19 1.557031 1 S px 49 -1.470630 2 C s
136 -1.398522 5 H s 83 1.337047 3 Cl pz
118 -1.177111 4 Cl pz 81 -1.092594 3 Cl px
25 -1.062295 1 S pz 50 1.042304 2 C px
Vector 57 Occ=0.000000D+00 E= 5.984478D-01
MO Center= -2.4D-01, -9.3D-02, 6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.552103 4 Cl py 82 0.538229 3 Cl py
31 0.353476 1 S d -2 35 -0.326806 1 S d 2
129 0.289853 4 Cl d -1 86 -0.288034 3 Cl py
121 -0.270219 4 Cl py 94 -0.267967 3 Cl d -1
58 -0.231165 2 C d -2 81 -0.219845 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.096483D-01
MO Center= -1.4D+00, -5.4D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.535183 3 Cl s 49 -5.907534 2 C s
50 -5.433755 2 C px 135 -4.248503 5 H s
22 -4.187393 1 S s 21 -3.179777 1 S pz
119 3.111444 4 Cl s 52 2.757522 2 C pz
51 -2.145629 2 C py 136 2.109213 5 H s
Vector 59 Occ=0.000000D+00 E= 6.260211D-01
MO Center= 7.7D-01, 3.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.061202 3 Cl pz 119 -1.899297 4 Cl s
52 1.645704 2 C pz 84 1.542137 3 Cl s
85 -1.344003 3 Cl px 81 1.221884 3 Cl px
136 -1.131779 5 H s 46 -1.080419 2 C px
87 -1.007107 3 Cl pz 22 0.941484 1 S s
Vector 60 Occ=0.000000D+00 E= 6.275820D-01
MO Center= 6.4D-01, 2.5D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.235687 3 Cl py 117 -0.984090 4 Cl py
86 -0.883485 3 Cl py 121 0.699827 4 Cl py
79 -0.509933 3 Cl py 116 0.416501 4 Cl px
81 -0.395132 3 Cl px 114 0.388797 4 Cl py
120 -0.270958 4 Cl px 94 -0.261084 3 Cl d -1
Vector 61 Occ=0.000000D+00 E= 6.295950D-01
MO Center= 5.8D-01, 2.2D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.599804 1 S s 119 -2.602634 4 Cl s
118 2.170690 4 Cl pz 50 1.509176 2 C px
52 1.400215 2 C pz 46 1.171112 2 C px
120 1.145707 4 Cl px 116 -0.993827 4 Cl px
19 0.889633 1 S px 49 -0.850886 2 C s
Vector 62 Occ=0.000000D+00 E= 6.372833D-01
MO Center= 9.5D-01, 3.8D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.436767 4 Cl py 82 1.297982 3 Cl py
121 -0.918323 4 Cl py 86 -0.813402 3 Cl py
114 -0.678953 4 Cl py 79 -0.623913 3 Cl py
116 -0.563997 4 Cl px 81 -0.507325 3 Cl px
20 -0.446082 1 S py 24 0.389447 1 S py
Vector 63 Occ=0.000000D+00 E= 6.634383D-01
MO Center= 9.7D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.151302 3 Cl s 119 -5.862491 4 Cl s
52 4.765879 2 C pz 48 2.423679 2 C pz
116 1.835610 4 Cl px 81 -1.471891 3 Cl px
118 1.451932 4 Cl pz 83 1.135250 3 Cl pz
103 -1.025460 4 Cl s 87 0.964354 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.776148D-01
MO Center= 2.2D-01, 8.6D-02, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.819984 2 C s 84 -4.067294 3 Cl s
22 -2.888341 1 S s 119 -2.542620 4 Cl s
46 1.903782 2 C px 23 -1.208765 1 S px
19 1.174961 1 S px 83 -1.166150 3 Cl pz
81 0.924704 3 Cl px 47 0.751106 2 C py
Vector 65 Occ=0.000000D+00 E= 6.868983D-01
MO Center= 4.2D-01, 1.7D-01, -9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.887317 3 Cl py 117 -0.890988 4 Cl py
121 0.539135 4 Cl py 86 -0.530140 3 Cl py
79 -0.467179 3 Cl py 114 0.466016 4 Cl py
81 -0.349297 3 Cl px 116 0.336699 4 Cl px
93 -0.329956 3 Cl d -2 97 0.304522 3 Cl d 2
Vector 66 Occ=0.000000D+00 E= 7.080713D-01
MO Center= 3.2D-01, 1.3D-01, 7.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.777463 1 S s 49 -7.665654 2 C s
50 2.374078 2 C px 136 -1.962061 5 H s
119 1.740659 4 Cl s 19 1.355871 1 S px
25 -1.331236 1 S pz 21 1.057594 1 S pz
23 0.968138 1 S px 46 0.950809 2 C px
Vector 67 Occ=0.000000D+00 E= 7.210590D-01
MO Center= 4.4D-02, 1.7D-02, 6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.629744 1 S py 117 -0.544446 4 Cl py
82 -0.387746 3 Cl py 121 0.357098 4 Cl py
31 0.354602 1 S d -2 93 0.350622 3 Cl d -2
128 0.351723 4 Cl d -2 35 -0.332778 1 S d 2
132 -0.326240 4 Cl d 2 97 -0.321543 3 Cl d 2
Vector 68 Occ=0.000000D+00 E= 7.319087D-01
MO Center= 8.4D-01, 3.3D-01, 3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.733526 3 Cl py 117 -0.704695 4 Cl py
129 0.466124 4 Cl d -1 94 0.444259 3 Cl d -1
79 -0.375511 3 Cl py 86 -0.373006 3 Cl py
114 0.359777 4 Cl py 121 0.356565 4 Cl py
81 -0.287355 3 Cl px 116 0.272886 4 Cl px
Vector 69 Occ=0.000000D+00 E= 7.445004D-01
MO Center= 5.5D-01, 2.2D-01, -2.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.229461 3 Cl s 119 -4.417578 4 Cl s
52 3.333482 2 C pz 48 2.066018 2 C pz
49 -1.470418 2 C s 22 1.276190 1 S s
83 1.150724 3 Cl pz 118 0.935340 4 Cl pz
87 0.854375 3 Cl pz 122 0.723526 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.761913D-01
MO Center= 1.5D-01, 5.8D-02, 8.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.425259 2 C py 47 -1.024568 2 C py
43 0.774778 2 C py 24 -0.563209 1 S py
50 -0.549014 2 C px 86 -0.462770 3 Cl py
121 -0.451515 4 Cl py 46 0.404770 2 C px
42 -0.305559 2 C px 94 -0.235511 3 Cl d -1
Vector 71 Occ=0.000000D+00 E= 8.018304D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.641356 1 S s 49 -1.952626 2 C s
135 -1.960748 5 H s 136 1.856275 5 H s
5 -1.479020 1 S s 50 1.481367 2 C px
46 0.879606 2 C px 21 -0.758527 1 S pz
25 0.733587 1 S pz 51 0.580889 2 C py
Vector 72 Occ=0.000000D+00 E= 8.480906D-01
MO Center= 1.8D-01, 7.2D-02, 5.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.261787 3 Cl s 119 -2.331146 4 Cl s
52 2.187355 2 C pz 21 -1.268357 1 S pz
48 1.155503 2 C pz 83 1.036190 3 Cl pz
120 0.990610 4 Cl px 85 -0.955205 3 Cl px
118 0.951875 4 Cl pz 81 0.679281 3 Cl px
Vector 73 Occ=0.000000D+00 E= 9.282719D-01
MO Center= -8.0D-01, -3.1D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.602266 3 Cl s 52 4.081876 2 C pz
6 -2.329781 1 S s 50 -2.339986 2 C px
119 -2.091436 4 Cl s 87 1.441259 3 Cl pz
25 -1.421411 1 S pz 49 -1.413827 2 C s
46 -1.394752 2 C px 22 -1.363264 1 S s
Vector 74 Occ=0.000000D+00 E= 9.494618D-01
MO Center= 2.4D-01, 9.4D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -6.283782 4 Cl s 22 5.886417 1 S s
45 4.070862 2 C s 50 3.856508 2 C px
6 -2.395136 1 S s 23 2.035902 1 S px
52 1.629365 2 C pz 51 1.499803 2 C py
84 -1.498756 3 Cl s 122 1.205588 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.753877D-01
MO Center= -1.3D-01, -5.2D-02, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.063653 2 C py 51 -1.304159 2 C py
46 -0.829770 2 C px 82 -0.770158 3 Cl py
117 -0.694402 4 Cl py 86 0.651239 3 Cl py
24 0.588805 1 S py 121 0.580732 4 Cl py
43 -0.559723 2 C py 20 -0.479855 1 S py
Vector 76 Occ=0.000000D+00 E= 9.822626D-01
MO Center= -3.2D-01, -1.2D-01, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.247648 4 Cl s 52 -5.729693 2 C pz
84 -5.362819 3 Cl s 6 -2.910910 1 S s
50 -2.131572 2 C px 46 -1.690370 2 C px
122 -1.637337 4 Cl pz 48 -1.480722 2 C pz
22 -1.185546 1 S s 120 -1.160958 4 Cl px
Vector 77 Occ=0.000000D+00 E= 1.039204D+00
MO Center= -8.4D-01, -3.2D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.773659 3 Cl s 22 -4.231346 1 S s
50 -4.208458 2 C px 6 -3.538887 1 S s
49 -2.374028 2 C s 52 1.877748 2 C pz
119 1.737955 4 Cl s 51 -1.675136 2 C py
87 1.634169 3 Cl pz 46 -1.522791 2 C px
Vector 78 Occ=0.000000D+00 E= 1.045686D+00
MO Center= -1.6D+00, -6.1D-01, -7.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.141501 5 H py 32 0.712968 1 S d -1
47 0.707499 2 C py 20 -0.622700 1 S py
140 -0.426421 5 H px 84 -0.399750 3 Cl s
117 -0.365030 4 Cl py 24 0.359978 1 S py
19 0.315049 1 S px 50 0.295721 2 C px
Vector 79 Occ=0.000000D+00 E= 1.068734D+00
MO Center= -2.4D-01, -9.7D-02, -7.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.917020 2 C s 22 -7.983577 1 S s
45 -3.528106 2 C s 50 -2.832168 2 C px
119 -1.995913 4 Cl s 23 -1.971591 1 S px
6 1.930597 1 S s 41 1.810441 2 C s
46 1.350317 2 C px 136 1.257443 5 H s
Vector 80 Occ=0.000000D+00 E= 1.071445D+00
MO Center= -1.1D-01, -4.3D-02, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.871903 2 C pz 52 -2.559522 2 C pz
84 -2.441958 3 Cl s 68 2.062715 3 Cl s
103 -1.777101 4 Cl s 119 1.776813 4 Cl s
49 -1.109870 2 C s 6 1.063700 1 S s
21 -1.000787 1 S pz 25 1.000729 1 S pz
Vector 81 Occ=0.000000D+00 E= 1.083167D+00
MO Center= 4.3D-01, 1.7D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.167255 2 C px 50 -2.136901 2 C px
119 2.101769 4 Cl s 6 1.977761 1 S s
22 -1.907692 1 S s 47 1.636898 2 C py
103 -1.550576 4 Cl s 16 1.288425 1 S px
52 -0.954915 2 C pz 51 -0.836338 2 C py
Vector 82 Occ=0.000000D+00 E= 1.112838D+00
MO Center= -1.3D+00, -5.0D-01, -5.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.024022 2 C s 22 -3.808162 1 S s
6 -3.778803 1 S s 84 -3.036239 3 Cl s
45 2.232799 2 C s 19 -1.787345 1 S px
50 -1.628151 2 C px 52 -1.577643 2 C pz
119 1.149657 4 Cl s 5 1.048699 1 S s
Vector 83 Occ=0.000000D+00 E= 1.263809D+00
MO Center= -9.5D-03, -3.7D-03, 5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.977404 2 C d -2 62 -0.912006 2 C d 2
31 0.478604 1 S d -2 129 0.459339 4 Cl d -1
35 -0.446487 1 S d 2 20 0.376091 1 S py
117 -0.346376 4 Cl py 94 -0.294313 3 Cl d -1
17 0.240850 1 S py 59 0.209116 2 C d -1
Vector 84 Occ=0.000000D+00 E= 1.276638D+00
MO Center= 7.2D-02, 2.8D-02, -4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.214306 2 C d -1 94 0.490624 3 Cl d -1
61 0.479755 2 C d 1 82 0.453419 3 Cl py
117 -0.345146 4 Cl py 129 0.323001 4 Cl d -1
128 0.291142 4 Cl d -2 32 -0.272418 1 S d -1
93 -0.272532 3 Cl d -2 132 -0.265879 4 Cl d 2
Vector 85 Occ=0.000000D+00 E= 1.321366D+00
MO Center= 1.0D-01, 3.8D-02, 6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.274216 1 S s 6 -2.811082 1 S s
46 -2.576020 2 C px 103 2.514651 4 Cl s
119 -2.396880 4 Cl s 84 -2.271628 3 Cl s
50 2.053798 2 C px 68 1.921703 3 Cl s
102 -1.725302 4 Cl s 45 1.511537 2 C s
Vector 86 Occ=0.000000D+00 E= 1.388676D+00
MO Center= 8.5D-01, 3.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.024416 3 Cl s 119 -4.680950 4 Cl s
68 -4.463142 3 Cl s 103 3.937622 4 Cl s
52 3.657776 2 C pz 48 -3.181847 2 C pz
67 2.196816 3 Cl s 102 -1.900600 4 Cl s
87 1.578346 3 Cl pz 83 -1.432581 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.502053D+00
MO Center= 2.8D-01, 1.1D-01, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.879289 2 C s 49 -5.102052 2 C s
103 -4.659621 4 Cl s 119 3.017494 4 Cl s
68 -2.430298 3 Cl s 84 2.183138 3 Cl s
118 1.637309 4 Cl pz 6 -1.586815 1 S s
41 -1.446035 2 C s 102 1.336452 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.514687D+00
MO Center= -1.3D+00, -5.2D-01, -8.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.821251 1 S s 142 -2.443481 5 H pz
18 -2.299253 1 S pz 135 -2.308691 5 H s
134 -2.135036 5 H s 45 -2.103016 2 C s
22 -2.071389 1 S s 68 1.571836 3 Cl s
33 1.215276 1 S d 0 50 -1.177693 2 C px
Vector 89 Occ=0.000000D+00 E= 1.545885D+00
MO Center= 2.6D-02, 1.1D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.501128 2 C px 60 2.084530 2 C d 0
16 1.977531 1 S px 49 1.945033 2 C s
68 -1.826671 3 Cl s 22 -1.500771 1 S s
6 1.214626 1 S s 134 1.083437 5 H s
33 -1.076572 1 S d 0 47 0.987788 2 C py
Vector 90 Occ=0.000000D+00 E= 1.561327D+00
MO Center= -4.0D-01, -1.6D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.898724 2 C s 45 3.687147 2 C s
68 -2.761369 3 Cl s 48 -1.955752 2 C pz
61 1.865251 2 C d 1 84 1.703795 3 Cl s
119 1.690542 4 Cl s 18 -1.449360 1 S pz
134 -1.445026 5 H s 142 -1.412614 5 H pz
Vector 91 Occ=0.000000D+00 E= 1.896749D+00
MO Center= -1.6D+00, -6.3D-01, 9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.917624 1 S py 14 -1.684335 1 S py
20 -1.187002 1 S py 16 -0.756322 1 S px
13 0.664610 1 S px 24 0.573859 1 S py
19 0.467178 1 S px 11 0.388673 1 S py
51 0.236111 2 C py 23 -0.227369 1 S px
Vector 92 Occ=0.000000D+00 E= 2.035224D+00
MO Center= -1.5D+00, -6.0D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.443919 1 S pz 6 -2.110552 1 S s
134 1.841154 5 H s 15 -1.821173 1 S pz
84 1.614622 3 Cl s 21 -1.293655 1 S pz
45 0.992643 2 C s 52 0.916362 2 C pz
142 0.887932 5 H pz 50 -0.834600 2 C px
Vector 93 Occ=0.000000D+00 E= 2.161428D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.290918 1 S s 49 -3.856534 2 C s
16 -3.211299 1 S px 50 2.885331 2 C px
45 2.629818 2 C s 6 -2.241900 1 S s
46 -1.866293 2 C px 136 -1.690322 5 H s
13 1.669910 1 S px 25 -1.312247 1 S pz
Vector 94 Occ=0.000000D+00 E= 2.386185D+00
MO Center= -1.2D+00, -4.9D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.942309 1 S d -1 32 -0.692680 1 S d -1
114 0.547191 4 Cl py 111 -0.539214 4 Cl py
79 -0.417054 3 Cl py 76 0.409557 3 Cl py
29 0.369889 1 S d 1 117 -0.332971 4 Cl py
34 -0.271286 1 S d 1 82 0.265483 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.407518D+00
MO Center= -1.3D+00, -5.3D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.976937 1 S s 134 -0.806808 5 H s
28 -0.787398 1 S d 0 33 0.790295 1 S d 0
45 -0.611043 2 C s 110 -0.454349 4 Cl px
21 -0.440383 1 S pz 29 0.410908 1 S d 1
84 -0.402440 3 Cl s 113 0.401269 4 Cl px
Vector 96 Occ=0.000000D+00 E= 2.448284D+00
MO Center= -1.3D+00, -5.0D-01, -4.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.750494 1 S d -2 30 -0.699710 1 S d 2
31 -0.633405 1 S d -2 35 0.590567 1 S d 2
79 0.564417 3 Cl py 76 -0.523907 3 Cl py
82 -0.358580 3 Cl py 114 0.336497 4 Cl py
47 0.315375 2 C py 111 -0.311987 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.456846D+00
MO Center= 4.9D-01, 1.9D-01, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.298298 3 Cl py 76 1.234036 3 Cl py
114 -1.196507 4 Cl py 111 1.138203 4 Cl py
82 0.709157 3 Cl py 117 0.652980 4 Cl py
78 0.504733 3 Cl px 70 -0.491530 3 Cl py
75 -0.479722 3 Cl px 113 0.471032 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.473960D+00
MO Center= 2.7D-01, 1.1D-01, 1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.215279 3 Cl s 78 1.058863 3 Cl px
75 -1.015531 3 Cl px 113 -0.982050 4 Cl px
110 0.938952 4 Cl px 22 -0.812074 1 S s
81 -0.804396 3 Cl px 115 0.759087 4 Cl pz
112 -0.678449 4 Cl pz 116 0.679460 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.496629D+00
MO Center= 5.6D-01, 2.2D-01, 8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.342969 4 Cl py 111 1.230577 4 Cl py
79 1.219868 3 Cl py 76 -1.117644 3 Cl py
117 0.755412 4 Cl py 82 -0.683833 3 Cl py
113 0.520476 4 Cl px 78 -0.481950 3 Cl px
105 -0.483405 4 Cl py 110 -0.477179 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523198D+00
MO Center= 1.8D-01, 7.0D-02, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.510045 5 H s 49 -1.245247 2 C s
78 1.177668 3 Cl px 113 1.123124 4 Cl px
16 1.082201 1 S px 22 1.008383 1 S s
75 -1.011643 3 Cl px 33 -0.979374 1 S d 0
46 0.948447 2 C px 110 -0.940848 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.548322D+00
MO Center= 5.8D-02, 2.3D-02, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.264843 3 Cl s 52 2.002683 2 C pz
119 -1.687000 4 Cl s 80 -1.405839 3 Cl pz
77 1.127556 3 Cl pz 45 -0.821657 2 C s
6 0.729113 1 S s 16 0.660952 1 S px
83 0.663188 3 Cl pz 115 -0.638831 4 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.551993D+00
MO Center= 1.3D-01, 5.2D-02, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.839111 4 Cl s 52 1.717717 2 C pz
84 1.681706 3 Cl s 49 -1.519532 2 C s
22 1.474922 1 S s 115 -1.333354 4 Cl pz
112 1.060207 4 Cl pz 134 -1.028192 5 H s
50 0.909237 2 C px 16 -0.846971 1 S px
Vector 103 Occ=0.000000D+00 E= 2.599546D+00
MO Center= 7.5D-01, 3.0D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.494565 3 Cl d -1 88 0.462907 3 Cl d -2
124 0.454463 4 Cl d -1 92 -0.430476 3 Cl d 2
114 -0.373694 4 Cl py 123 -0.354357 4 Cl d -2
127 0.338470 4 Cl d 2 111 0.327440 4 Cl py
94 -0.307630 3 Cl d -1 79 0.304315 3 Cl py
Vector 104 Occ=0.000000D+00 E= 2.601675D+00
MO Center= 8.6D-01, 3.4D-01, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.548537 4 Cl d -2 127 -0.496019 4 Cl d 2
88 0.452516 3 Cl d -2 92 -0.435520 3 Cl d 2
128 -0.352106 4 Cl d -2 124 -0.346833 4 Cl d -1
79 -0.333063 3 Cl py 132 0.317696 4 Cl d 2
114 -0.299078 4 Cl py 76 0.290972 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.611828D+00
MO Center= 1.3D-01, 4.8D-02, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.743247 2 C s 84 -1.279447 3 Cl s
22 -1.233525 1 S s 18 0.932320 1 S pz
52 -0.754016 2 C pz 6 -0.687628 1 S s
80 0.627006 3 Cl pz 61 -0.602667 2 C d 1
115 0.575646 4 Cl pz 34 -0.557107 1 S d 1
Vector 106 Occ=0.000000D+00 E= 2.639183D+00
MO Center= 5.1D-01, 2.1D-01, -7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.815156 4 Cl s 49 -1.600651 2 C s
22 1.228912 1 S s 52 -1.216392 2 C pz
84 -0.852258 3 Cl s 134 0.802968 5 H s
115 0.757332 4 Cl pz 78 -0.645810 3 Cl px
92 0.616781 3 Cl d 2 88 0.575595 3 Cl d -2
Vector 107 Occ=0.000000D+00 E= 2.668561D+00
MO Center= 2.5D-01, 9.6D-02, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.244782 3 Cl s 52 1.834110 2 C pz
119 -1.728810 4 Cl s 22 1.293386 1 S s
49 -1.237285 2 C s 48 -0.816511 2 C pz
25 -0.798466 1 S pz 134 0.743581 5 H s
113 -0.733609 4 Cl px 80 -0.677553 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 2.696921D+00
MO Center= 7.9D-01, 3.1D-01, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.559397 4 Cl d -1 89 0.549999 3 Cl d -1
129 -0.485857 4 Cl d -1 94 -0.477322 3 Cl d -1
59 -0.418821 2 C d -1 123 0.387399 4 Cl d -2
88 -0.363297 3 Cl d -2 127 -0.351701 4 Cl d 2
92 0.340614 3 Cl d 2 128 -0.330068 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.701990D+00
MO Center= 7.4D-01, 2.9D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.907059 2 C s 119 -2.298804 4 Cl s
84 -2.223239 3 Cl s 6 1.314036 1 S s
45 -1.280343 2 C s 50 1.041808 2 C px
16 0.978737 1 S px 80 0.879338 3 Cl pz
115 -0.845067 4 Cl pz 113 -0.702130 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.737326D+00
MO Center= 7.7D-01, 3.0D-01, -4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.677001 3 Cl d -1 124 -0.655346 4 Cl d -1
47 0.640679 2 C py 94 -0.583921 3 Cl d -1
129 0.563223 4 Cl d -1 91 0.267407 3 Cl d 1
46 -0.255979 2 C px 126 -0.254128 4 Cl d 1
123 -0.250133 4 Cl d -2 117 -0.239919 4 Cl py
Vector 111 Occ=0.000000D+00 E= 2.768638D+00
MO Center= 6.0D-01, 2.3D-01, 7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.439776 5 H s 84 1.398382 3 Cl s
18 1.072827 1 S pz 6 -0.982867 1 S s
52 0.816434 2 C pz 125 0.789420 4 Cl d 0
130 -0.775895 4 Cl d 0 90 -0.683216 3 Cl d 0
119 -0.678766 4 Cl s 95 0.671059 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.803140D+00
MO Center= -1.1D+00, -4.5D-01, -9.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.220995 5 H s 119 2.309749 4 Cl s
49 -1.704495 2 C s 6 -1.490956 1 S s
133 -1.442584 5 H s 135 -1.325177 5 H s
18 1.132106 1 S pz 50 -1.042174 2 C px
142 0.975197 5 H pz 52 -0.954606 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.901767D+00
MO Center= 1.7D-01, 6.7D-02, 9.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.373060 1 S s 46 2.522461 2 C px
45 -2.343613 2 C s 16 1.817347 1 S px
47 0.998005 2 C py 49 0.898852 2 C s
19 0.865997 1 S px 13 -0.764175 1 S px
17 0.715597 1 S py 113 -0.654302 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.955167D+00
MO Center= 3.1D-01, 1.2D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.833726 2 C pz 84 2.223443 3 Cl s
119 -2.057543 4 Cl s 68 1.863534 3 Cl s
103 -1.828804 4 Cl s 52 1.440786 2 C pz
6 1.129132 1 S s 18 -1.010383 1 S pz
134 -0.983231 5 H s 80 0.889104 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.036887D+00
MO Center= 2.6D-02, 1.1D-02, 7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.536621 2 C py 39 -1.233635 2 C py
47 -0.993975 2 C py 51 0.787626 2 C py
42 -0.605550 2 C px 38 0.486653 2 C px
46 0.395849 2 C px 24 -0.344055 1 S py
86 -0.340715 3 Cl py 121 -0.334022 4 Cl py
Vector 116 Occ=0.000000D+00 E= 3.117011D+00
MO Center= 4.0D-01, 1.6D-01, 1.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.698224 2 C s 49 -2.702973 2 C s
103 -2.374348 4 Cl s 68 -2.340347 3 Cl s
22 2.045285 1 S s 80 -1.565410 3 Cl pz
115 1.483304 4 Cl pz 6 -1.451396 1 S s
16 -1.413088 1 S px 77 0.945622 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.489609D+00
MO Center= -3.2D-02, -1.1D-02, -8.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.086429 3 Cl s 42 2.023962 2 C px
45 1.591593 2 C s 80 -1.496734 3 Cl pz
49 -1.344107 2 C s 38 -1.173136 2 C px
103 -1.072768 4 Cl s 16 1.045550 1 S px
60 1.027640 2 C d 0 46 0.812093 2 C px
Vector 118 Occ=0.000000D+00 E= 3.555117D+00
MO Center= 1.2D-01, 4.8D-02, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.290974 2 C pz 103 -2.270535 4 Cl s
115 1.654153 4 Cl pz 68 1.483432 3 Cl s
40 -1.302972 2 C pz 48 1.181927 2 C pz
61 -1.119348 2 C d 1 80 1.090593 3 Cl pz
113 0.963523 4 Cl px 119 0.935070 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.573558D+00
MO Center= -1.8D-02, -6.6D-03, -2.0D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.971420 2 C d -1 59 -0.687192 2 C d -1
56 0.379312 2 C d 1 53 0.368977 2 C d -2
57 -0.344316 2 C d 2 58 -0.260933 2 C d -2
61 -0.250998 2 C d 1 62 0.244870 2 C d 2
117 0.212613 4 Cl py 32 0.150214 1 S d -1
Vector 120 Occ=0.000000D+00 E= 3.582311D+00
MO Center= 3.2D-02, 1.4D-02, 3.0D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.765184 2 C d -2 57 -0.716533 2 C d 2
58 -0.551854 2 C d -2 62 0.515785 2 C d 2
54 -0.470748 2 C d -1 59 0.336945 2 C d -1
56 -0.190252 2 C d 1 82 0.176092 3 Cl py
94 0.174012 3 Cl d -1 17 -0.161715 1 S py
Vector 121 Occ=0.000000D+00 E= 3.608655D+00
MO Center= -2.4D-03, 3.9D-04, -6.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.140371 2 C s 22 2.008965 1 S s
50 0.781910 2 C px 57 0.726662 2 C d 2
53 0.680233 2 C d -2 55 0.491304 2 C d 0
62 -0.484695 2 C d 2 68 -0.467477 3 Cl s
80 -0.461229 3 Cl pz 58 -0.453640 2 C d -2
Vector 122 Occ=0.000000D+00 E= 3.838979D+00
MO Center= -1.8D-01, -6.9D-02, -1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.152387 2 C s 61 -1.011187 2 C d 1
56 0.931866 2 C d 1 84 -0.906548 3 Cl s
22 -0.760380 1 S s 18 0.663149 1 S pz
45 -0.611306 2 C s 60 0.581078 2 C d 0
16 0.516219 1 S px 52 -0.481565 2 C pz
Vector 123 Occ=0.000000D+00 E= 3.842941D+00
MO Center= 1.3D-02, 6.7D-03, -4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.208938 2 C d 0 22 -1.090706 1 S s
55 -1.001772 2 C d 0 6 0.833707 1 S s
84 0.767528 3 Cl s 45 -0.596123 2 C s
50 -0.553806 2 C px 62 -0.524292 2 C d 2
58 -0.484670 2 C d -2 61 0.481955 2 C d 1
Vector 124 Occ=0.000000D+00 E= 3.912230D+00
MO Center= -1.8D+00, -7.2D-01, -1.2D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.156347 5 H py 141 -0.754981 5 H py
137 -0.456367 5 H px 140 0.297670 5 H px
20 0.245848 1 S py 32 -0.133962 1 S d -1
19 -0.095872 1 S px 24 -0.087028 1 S py
54 0.085349 2 C d -1 59 -0.076392 2 C d -1
Vector 125 Occ=0.000000D+00 E= 4.003172D+00
MO Center= -1.8D+00, -7.0D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.438001 1 S s 142 -1.045827 5 H pz
139 0.993473 5 H pz 119 -0.850072 4 Cl s
52 0.810640 2 C pz 135 -0.794877 5 H s
137 -0.711441 5 H px 18 -0.707257 1 S pz
84 0.705804 3 Cl s 22 -0.538224 1 S s
Vector 126 Occ=0.000000D+00 E= 4.121108D+00
MO Center= -1.5D+00, -6.1D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.026747 4 Cl s 49 1.891265 2 C s
135 1.091551 5 H s 6 -0.934529 1 S s
142 0.938460 5 H pz 52 0.861578 2 C pz
137 -0.844645 5 H px 139 -0.814453 5 H pz
140 0.696359 5 H px 61 0.648646 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.286806D+00
MO Center= -1.6D+00, -6.3D-01, 7.8D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.024761 1 S s 3 -2.563291 1 S s
5 -1.900393 1 S s 50 1.095317 2 C px
22 0.987400 1 S s 6 0.869990 1 S s
84 -0.642750 3 Cl s 49 -0.487513 2 C s
2 0.456268 1 S s 18 0.434591 1 S pz
Vector 128 Occ=0.000000D+00 E= 1.012101D+01
MO Center= 8.2D-01, 3.2D-01, -3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.267605 3 Cl s 101 2.236367 4 Cl s
49 2.069338 2 C s 65 -1.907077 3 Cl s
100 -1.880863 4 Cl s 84 -1.835875 3 Cl s
119 -1.578216 4 Cl s 67 -1.477398 3 Cl s
102 -1.458399 4 Cl s 68 1.379648 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.019166D+01
MO Center= 8.4D-01, 3.3D-01, 6.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.284323 4 Cl s 66 2.252857 3 Cl s
119 2.186177 4 Cl s 84 -2.151671 3 Cl s
100 1.912578 4 Cl s 65 -1.886207 3 Cl s
52 -1.597477 2 C pz 102 1.482878 4 Cl s
67 -1.462298 3 Cl s 103 -1.260972 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767509D+01
MO Center= -1.6D+00, -6.4D-01, 9.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.280017 1 S py 8 -1.127986 1 S py
14 -0.880566 1 S py 17 0.553237 1 S py
10 -0.504822 1 S px 7 0.444862 1 S px
13 0.347279 1 S px 20 -0.317329 1 S py
16 -0.218118 1 S px 24 0.159686 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783646D+01
MO Center= -1.6D+00, -6.3D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386272 1 S pz 9 -1.207861 1 S pz
15 -1.032438 1 S pz 18 0.985729 1 S pz
6 -0.500649 1 S s 22 -0.452250 1 S s
134 0.413062 5 H s 21 -0.346724 1 S pz
50 -0.332339 2 C px 84 0.258901 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.798482D+01
MO Center= -1.6D+00, -6.3D-01, 9.7D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.783389 1 S s 49 -1.335723 2 C s
10 -1.307250 1 S px 16 -1.145020 1 S px
7 1.125953 1 S px 13 1.054310 1 S px
45 1.043440 2 C s 6 -0.978599 1 S s
50 0.734275 2 C px 46 -0.664935 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371836D+01
MO Center= 1.3D-02, 6.4D-03, 9.2D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174809 2 C s 36 2.019876 2 C s
49 1.084060 2 C s 22 -1.049421 1 S s
45 -0.669018 2 C s 41 0.550211 2 C s
50 -0.431976 2 C px 23 -0.313846 1 S px
74 0.182121 3 Cl pz 109 -0.182443 4 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609899D+01
MO Center= 8.3D-01, 3.3D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.335603 3 Cl py 70 2.311294 3 Cl py
108 2.190727 4 Cl py 105 2.167906 4 Cl py
76 -1.637877 3 Cl py 111 -1.536125 4 Cl py
72 -0.916620 3 Cl px 69 -0.907080 3 Cl px
107 -0.859130 4 Cl px 79 0.848732 3 Cl py
Vector 135 Occ=0.000000D+00 E= 2.614522D+01
MO Center= 8.2D-01, 3.2D-01, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.334395 4 Cl py 105 -2.311109 4 Cl py
73 2.187484 3 Cl py 70 2.165687 3 Cl py
111 1.643525 4 Cl py 76 -1.540295 3 Cl py
107 0.928039 4 Cl px 104 0.918781 4 Cl px
72 -0.875851 3 Cl px 69 -0.867123 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620706D+01
MO Center= 8.2D-01, 3.2D-01, 9.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.831437 4 Cl px 104 -1.813984 4 Cl px
72 1.753693 3 Cl px 69 1.737026 3 Cl px
109 1.576405 4 Cl pz 106 1.561927 4 Cl pz
74 1.394926 3 Cl pz 71 1.382132 3 Cl pz
110 1.291276 4 Cl px 75 -1.237214 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.634625D+01
MO Center= 8.4D-01, 3.3D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.128484 3 Cl px 69 2.111421 3 Cl px
107 1.942789 4 Cl px 104 1.927260 4 Cl px
75 -1.525765 3 Cl px 110 -1.393511 4 Cl px
74 1.100380 3 Cl pz 71 1.091212 3 Cl pz
109 -1.094018 4 Cl pz 106 -1.084923 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710778D+01
MO Center= 8.0D-01, 3.2D-01, 3.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.006983 3 Cl pz 74 2.008180 3 Cl pz
106 1.958776 4 Cl pz 109 1.959936 4 Cl pz
77 -1.541071 3 Cl pz 112 -1.504301 4 Cl pz
104 1.467538 4 Cl px 107 1.468776 4 Cl px
69 -1.361000 3 Cl px 72 -1.362156 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.755801D+01
MO Center= 8.1D-01, 3.2D-01, -3.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.295567 3 Cl pz 74 2.288957 3 Cl pz
106 -2.213443 4 Cl pz 109 -2.207074 4 Cl pz
49 2.060808 2 C s 45 -1.866330 2 C s
77 -1.797441 3 Cl pz 112 1.732815 4 Cl pz
80 1.327500 3 Cl pz 115 -1.275495 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895864D+02
MO Center= -1.6D+00, -6.4D-01, 9.8D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880890 1 S s 1 -1.538842 1 S s
3 -1.366597 1 S s 4 0.914201 1 S s
5 -0.417726 1 S s 50 0.239536 2 C px
22 0.207238 1 S s 6 0.200471 1 S s
84 -0.134072 3 Cl s 49 -0.104555 2 C s
Vector 141 Occ=0.000000D+00 E= 2.162274D+02
MO Center= 8.2D-01, 3.2D-01, -3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.365702 3 Cl s 99 1.347052 4 Cl s
63 -1.098196 3 Cl s 98 -1.083202 4 Cl s
65 -1.036137 3 Cl s 100 -1.021964 4 Cl s
66 0.708620 3 Cl s 101 0.698905 4 Cl s
49 0.487246 2 C s 84 -0.433671 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162990D+02
MO Center= 8.2D-01, 3.2D-01, 6.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.366272 4 Cl s 64 1.347625 3 Cl s
98 1.098319 4 Cl s 63 -1.083326 3 Cl s
100 1.038982 4 Cl s 65 -1.024824 3 Cl s
101 -0.713676 4 Cl s 66 0.703967 3 Cl s
119 0.521930 4 Cl s 84 -0.514021 3 Cl s
center of mass
--------------
x = 0.06991693 y = 0.02782539 z = 0.01685494
moments of inertia (a.u.)
------------------
636.001954790730 -188.468707494217 1.033890390321
-188.468707494217 1040.656951927851 2.855167255560
1.033890390321 2.855167255560 553.035764619659
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.068022 -0.345182 -0.345182 0.758387
1 0 1 0 0.027281 -0.142930 -0.142930 0.313141
1 0 0 1 -0.309014 -0.082970 -0.082970 -0.143073
2 2 0 0 -42.552064 -142.958909 -142.958909 243.365753
2 1 1 0 -0.980021 -48.388794 -48.388794 95.797567
2 1 0 1 1.653205 -0.844206 -0.844206 3.341617
2 0 2 0 -40.449453 -39.082107 -39.082107 37.714760
2 0 1 1 0.671814 0.269967 0.269967 0.131880
2 0 0 2 -40.755561 -158.303212 -158.303212 275.850864
Line search:
step= 1.00 grad=-2.9D-03 hess= 1.1D-03 energy= -1357.225915 mode=downhill
new step= 1.36 predicted energy= -1357.226049
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 S 16.0000 -1.62326073 -0.63868662 0.10171427
2 C 6.0000 0.01170291 0.00637354 0.00286382
3 Cl 17.0000 0.80819463 0.32491497 -1.50922893
4 Cl 17.0000 0.85521913 0.32978476 1.47770382
5 H 1.0000 -1.83211770 -0.72452016 -1.21102719
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 250.3652985818
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.0279391821 0.4244902216 -0.1933998030
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 32.8
Time prior to 1st pass: 32.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2260253741 -1.61D+03 2.90D-04 4.67D-04 34.1
d= 0,ls=0.0,diis 2 -1357.2261076964 -8.23D-05 1.96D-04 4.92D-05 35.4
d= 0,ls=0.0,diis 3 -1357.2261096952 -2.00D-06 7.73D-05 5.80D-05 36.6
d= 0,ls=0.0,diis 4 -1357.2261169098 -7.21D-06 3.03D-05 9.48D-07 37.9
d= 0,ls=0.0,diis 5 -1357.2261172119 -3.02D-07 9.05D-06 1.31D-07 39.2
Total DFT energy = -1357.226117211898
One electron energy = -2382.967481706047
Coulomb energy = 863.512558028978
Exchange-Corr. energy = -88.136492116659
Nuclear repulsion energy = 250.365298581830
Numeric. integr. density = 57.999998376946
Total iterative time = 6.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024975D+02
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024959D+02
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972954D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038803D+01
MO Center= 1.2D-02, 6.4D-03, 2.9D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564297 2 C s 37 0.463992 2 C s
Vector 5 Occ=2.000000D+00 E=-9.637637D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615894 3 Cl s 65 0.496441 3 Cl s
64 -0.327307 3 Cl s 63 -0.121984 3 Cl s
67 0.050627 3 Cl s 84 0.035358 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.636097D+00
MO Center= 8.5D-01, 3.3D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615900 4 Cl s 100 0.496430 4 Cl s
99 -0.327304 4 Cl s 98 -0.121984 4 Cl s
102 0.050643 4 Cl s 119 0.033097 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093157D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597944 1 S s 3 0.516039 1 S s
2 -0.320424 1 S s 1 -0.119727 1 S s
5 0.046321 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362552D+00
MO Center= 8.1D-01, 3.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.078623 3 Cl pz 69 -0.564675 3 Cl px
74 0.292399 3 Cl pz 70 -0.225668 3 Cl py
72 -0.153076 3 Cl px 73 -0.061175 3 Cl py
77 0.040205 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.361038D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.055053 4 Cl pz 104 0.605153 4 Cl px
109 0.286009 4 Cl pz 105 0.232037 4 Cl py
107 0.164048 4 Cl px 108 0.062902 4 Cl py
112 0.039334 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357040D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.005373 3 Cl px 71 0.608491 3 Cl pz
70 0.392741 3 Cl py 72 0.272431 3 Cl px
74 0.164885 3 Cl pz 73 0.106423 3 Cl py
75 0.036263 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356054D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.153343 3 Cl py 69 -0.453042 3 Cl px
73 0.312504 3 Cl py 72 -0.122754 3 Cl px
76 0.041466 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355521D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.981175 4 Cl px 106 -0.648515 4 Cl pz
105 0.389853 4 Cl py 107 0.265873 4 Cl px
109 -0.175730 4 Cl pz 108 0.105640 4 Cl py
110 0.035405 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354487D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.153056 4 Cl py 104 -0.453742 4 Cl px
108 0.312426 4 Cl py 107 -0.122944 4 Cl px
111 0.041455 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014969D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.517426 1 S pz 10 0.449612 1 S px
9 0.276806 1 S pz 7 0.240522 1 S px
11 0.179503 1 S py 8 0.096026 1 S py
15 0.040742 1 S pz 13 0.036042 1 S px
Vector 15 Occ=2.000000D+00 E=-6.012725D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.484276 1 S pz 10 0.481307 1 S px
9 -0.259262 1 S pz 7 0.257663 1 S px
11 0.189861 1 S py 8 0.101641 1 S py
13 0.037880 1 S px 15 -0.037462 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008451D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.659124 1 S py 8 0.353189 1 S py
10 -0.261469 1 S px 7 -0.140107 1 S px
14 0.049062 1 S py
Vector 17 Occ=2.000000D+00 E=-7.998716D-01
MO Center= 4.9D-01, 1.9D-01, 3.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.359325 4 Cl s 67 0.353569 3 Cl s
103 0.322517 4 Cl s 68 0.315191 3 Cl s
101 -0.243534 4 Cl s 41 0.240871 2 C s
66 -0.239538 3 Cl s 5 0.132356 1 S s
100 -0.120651 4 Cl s 65 -0.118744 3 Cl s
Vector 18 Occ=2.000000D+00 E=-7.346616D-01
MO Center= 7.3D-01, 2.9D-01, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.438110 3 Cl s 102 -0.430973 4 Cl s
68 0.412918 3 Cl s 103 -0.404209 4 Cl s
66 -0.294269 3 Cl s 101 0.289380 4 Cl s
65 -0.146360 3 Cl s 100 0.143885 4 Cl s
44 -0.093009 2 C pz 119 0.085795 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.597742D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.561357 1 S s 6 0.368310 1 S s
4 -0.321734 1 S s 3 -0.173956 1 S s
67 -0.167466 3 Cl s 68 -0.167427 3 Cl s
103 -0.162115 4 Cl s 102 -0.159173 4 Cl s
66 0.111390 3 Cl s 101 0.106271 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.528680D-01
MO Center= -3.5D-03, -1.8D-03, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.328670 2 C s 45 0.316096 2 C s
103 -0.245963 4 Cl s 68 -0.223871 3 Cl s
102 -0.209233 4 Cl s 5 -0.188185 1 S s
67 -0.179269 3 Cl s 115 -0.172707 4 Cl pz
80 0.160188 3 Cl pz 6 -0.156214 1 S s
Vector 21 Occ=2.000000D+00 E=-3.421138D-01
MO Center= -2.3D-01, -8.9D-02, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.266487 3 Cl pz 18 -0.220639 1 S pz
71 -0.165615 3 Cl pz 134 0.154066 5 H s
113 0.152393 4 Cl px 44 -0.147017 2 C pz
6 -0.141599 1 S s 68 -0.141450 3 Cl s
78 -0.136220 3 Cl px 15 -0.128498 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.065994D-01
MO Center= 1.3D-01, 5.0D-02, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.328633 4 Cl pz 16 0.219545 1 S px
78 -0.211097 3 Cl px 106 -0.205948 4 Cl pz
118 0.167344 4 Cl pz 42 -0.153516 2 C px
112 0.151444 4 Cl pz 44 -0.143341 2 C pz
69 0.134093 3 Cl px 81 -0.117800 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.666403D-01
MO Center= 4.3D-01, 1.7D-01, -1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.291929 3 Cl py 114 0.291244 4 Cl py
70 -0.180095 3 Cl py 105 -0.179688 4 Cl py
43 0.178044 2 C py 82 0.167860 3 Cl py
117 0.166240 4 Cl py 76 0.133959 3 Cl py
111 0.133600 4 Cl py 17 0.132505 1 S py
Vector 24 Occ=2.000000D+00 E=-2.545500D-01
MO Center= -7.1D-01, -2.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.296042 1 S s 18 0.280649 1 S pz
80 0.249928 3 Cl pz 5 0.232070 1 S s
134 -0.193972 5 H s 113 0.192045 4 Cl px
15 0.165854 1 S pz 71 -0.156178 3 Cl pz
83 0.147373 3 Cl pz 4 -0.128587 1 S s
Vector 25 Occ=2.000000D+00 E=-2.048766D-01
MO Center= 8.2D-01, 3.2D-01, -3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.376050 3 Cl py 114 -0.371164 4 Cl py
82 0.251944 3 Cl py 117 -0.246453 4 Cl py
70 -0.231202 3 Cl py 105 0.228125 4 Cl py
76 0.175817 3 Cl py 111 -0.173368 4 Cl py
78 -0.147947 3 Cl px 113 0.144868 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.988670D-01
MO Center= 2.8D-01, 1.1D-01, 6.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.363529 4 Cl px 116 0.256784 4 Cl px
16 0.227031 1 S px 104 -0.225475 4 Cl px
78 0.202850 3 Cl px 110 0.171913 4 Cl px
115 -0.165312 4 Cl pz 114 0.142979 4 Cl py
81 0.136767 3 Cl px 69 -0.128852 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.891247D-01
MO Center= 5.1D-01, 2.0D-01, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.359479 3 Cl px 81 0.264561 3 Cl px
80 0.241318 3 Cl pz 115 0.239523 4 Cl pz
69 -0.218646 3 Cl px 113 -0.178092 4 Cl px
83 0.174786 3 Cl pz 75 0.166405 3 Cl px
118 0.163839 4 Cl pz 71 -0.151500 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.530355D-01
MO Center= -1.1D+00, -4.2D-01, 6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.459382 1 S py 20 0.275224 1 S py
14 0.228987 1 S py 16 -0.181465 1 S px
114 -0.175756 4 Cl py 79 -0.161021 3 Cl py
11 -0.157403 1 S py 117 -0.133381 4 Cl py
82 -0.124891 3 Cl py 19 -0.108683 1 S px
Vector 29 Occ=2.000000D+00 E= 1.802705D-02
MO Center= -2.0D-01, -7.8D-02, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.550908 2 C py 47 0.457884 2 C py
43 0.328135 2 C py 24 -0.249681 1 S py
17 -0.229272 1 S py 20 -0.226373 1 S py
86 -0.225412 3 Cl py 50 -0.217494 2 C px
39 0.213698 2 C py 121 -0.206370 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.234031D-01
MO Center= -2.5D+00, -9.8D-01, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.651832 1 S s 49 -6.567026 2 C s
136 -4.753129 5 H s 25 -1.936549 1 S pz
119 1.931496 4 Cl s 84 1.603300 3 Cl s
23 1.041245 1 S px 50 0.580686 2 C px
85 -0.572810 3 Cl px 122 -0.558807 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.557768D-01
MO Center= 2.5D-01, 1.0D-01, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.020550 1 S s 84 -5.267198 3 Cl s
50 5.013178 2 C px 119 -3.382321 4 Cl s
23 2.585202 1 S px 87 -2.143848 3 Cl pz
51 1.972383 2 C py 49 1.849575 2 C s
122 1.805085 4 Cl pz 136 -1.358779 5 H s
Vector 32 Occ=0.000000D+00 E= 1.654358D-01
MO Center= -2.7D-01, -1.1D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.761729 4 Cl s 52 -3.120193 2 C pz
84 -2.997646 3 Cl s 49 -2.285453 2 C s
122 -2.004701 4 Cl pz 23 1.235653 1 S px
87 -1.212219 3 Cl pz 136 1.174497 5 H s
85 1.073655 3 Cl px 120 -1.034262 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.704906D-01
MO Center= -5.8D-01, -2.3D-01, -8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.212387 3 Cl s 52 4.993847 2 C pz
49 -4.926553 2 C s 119 -4.264484 4 Cl s
87 2.127734 3 Cl pz 23 1.850311 1 S px
136 1.549939 5 H s 85 -1.493270 3 Cl px
120 1.133170 4 Cl px 122 1.065044 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.843532D-01
MO Center= -9.8D-01, -3.8D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.329475 2 C s 22 -6.605614 1 S s
52 4.520372 2 C pz 119 -4.145094 4 Cl s
84 3.848615 3 Cl s 50 -2.995756 2 C px
25 -1.941052 1 S pz 23 -1.845371 1 S px
120 1.643895 4 Cl px 51 -1.191590 2 C py
Vector 35 Occ=0.000000D+00 E= 1.887266D-01
MO Center= -1.6D+00, -6.5D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.904974 1 S py 20 -1.058686 1 S py
51 -0.881679 2 C py 23 -0.764621 1 S px
86 0.570769 3 Cl py 121 0.471101 4 Cl py
19 0.416912 1 S px 50 0.345398 2 C px
82 -0.307850 3 Cl py 117 -0.261582 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.137033D-01
MO Center= 1.6D+00, 6.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.789128 4 Cl s 50 -1.568073 2 C px
49 -1.266435 2 C s 85 1.137197 3 Cl px
122 -1.017321 4 Cl pz 87 0.819506 3 Cl pz
22 -0.799124 1 S s 120 0.736735 4 Cl px
45 -0.725638 2 C s 52 -0.685611 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.224707D-01
MO Center= 7.1D-01, 2.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.302421 3 Cl py 121 1.147819 4 Cl py
24 -1.113753 1 S py 82 -0.602984 3 Cl py
117 -0.532134 4 Cl py 20 0.528785 1 S py
51 -0.521521 2 C py 85 -0.478567 3 Cl px
22 -0.455577 1 S s 120 -0.431338 4 Cl px
Vector 38 Occ=0.000000D+00 E= 2.233051D-01
MO Center= -7.6D-01, -3.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.837997 1 S s 50 8.030652 2 C px
119 -5.333369 4 Cl s 49 -4.863669 2 C s
136 -4.346928 5 H s 25 -3.448598 1 S pz
51 3.151755 2 C py 23 2.899126 1 S px
84 -2.778968 3 Cl s 52 1.486315 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.314036D-01
MO Center= 8.2D-01, 3.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.474585 4 Cl py 86 -1.271119 3 Cl py
117 -0.668205 4 Cl py 120 -0.588928 4 Cl px
82 0.576897 3 Cl py 85 0.489880 3 Cl px
116 0.268177 4 Cl px 81 -0.223519 3 Cl px
22 0.196347 1 S s 50 0.139298 2 C px
Vector 40 Occ=0.000000D+00 E= 2.470245D-01
MO Center= 7.4D-02, 2.9D-02, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.677777 1 S s 136 -4.277416 5 H s
50 2.596274 2 C px 85 -2.080661 3 Cl px
119 -1.725140 4 Cl s 87 -1.629818 3 Cl pz
52 1.563723 2 C pz 25 -1.444079 1 S pz
120 1.105701 4 Cl px 51 1.014941 2 C py
Vector 41 Occ=0.000000D+00 E= 2.508401D-01
MO Center= -8.7D-01, -3.5D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.883066 1 S s 136 -6.127692 5 H s
25 -4.249067 1 S pz 50 3.041278 2 C px
49 -2.236568 2 C s 120 -1.812354 4 Cl px
21 1.617474 1 S pz 19 1.279631 1 S px
51 1.200852 2 C py 135 1.198344 5 H s
Vector 42 Occ=0.000000D+00 E= 2.664579D-01
MO Center= -4.9D-01, -1.9D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.077495 2 C s 119 -6.381274 4 Cl s
84 -3.111378 3 Cl s 50 2.707513 2 C px
22 -2.556686 1 S s 122 2.288041 4 Cl pz
23 -1.984271 1 S px 52 1.819314 2 C pz
87 -1.712408 3 Cl pz 45 -1.687522 2 C s
Vector 43 Occ=0.000000D+00 E= 2.889067D-01
MO Center= -5.2D-01, -2.0D-01, -8.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.852671 2 C pz 119 -10.447083 4 Cl s
84 10.355958 3 Cl s 25 -1.912695 1 S pz
85 -1.804996 3 Cl px 120 1.636643 4 Cl px
22 1.338522 1 S s 49 -1.102890 2 C s
21 -1.008534 1 S pz 50 0.802858 2 C px
Vector 44 Occ=0.000000D+00 E= 2.946777D-01
MO Center= -2.0D-03, -2.1D-02, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.445055 2 C py 50 -1.811977 2 C px
86 -1.742347 3 Cl py 121 -1.672048 4 Cl py
24 -1.339849 1 S py 85 0.690329 3 Cl px
120 0.661608 4 Cl px 47 -0.619464 2 C py
23 0.554955 1 S px 46 0.247036 2 C px
Vector 45 Occ=0.000000D+00 E= 2.962577D-01
MO Center= -1.8D-01, -5.1D-02, -7.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.454481 2 C s 22 -7.046448 1 S s
84 -5.054995 3 Cl s 119 -3.447211 4 Cl s
50 2.816159 2 C px 136 1.748828 5 H s
23 -1.721882 1 S px 135 1.711425 5 H s
25 1.337342 1 S pz 51 1.178646 2 C py
Vector 46 Occ=0.000000D+00 E= 3.182554D-01
MO Center= -5.0D-01, -2.0D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.241220 2 C s 84 -7.323075 3 Cl s
22 -6.695179 1 S s 119 -4.493535 4 Cl s
136 2.369234 5 H s 25 1.820200 1 S pz
52 -1.704001 2 C pz 23 -1.649809 1 S px
85 1.650233 3 Cl px 87 -1.379569 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.248197D-01
MO Center= -1.4D-01, -5.2D-02, -4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.653484 1 S s 50 3.423505 2 C px
84 -3.238328 3 Cl s 23 2.410775 1 S px
119 -2.068523 4 Cl s 49 -1.824551 2 C s
87 -1.497138 3 Cl pz 51 1.345385 2 C py
68 1.161062 3 Cl s 48 1.042278 2 C pz
Vector 48 Occ=0.000000D+00 E= 3.385553D-01
MO Center= -7.1D-02, -2.4D-02, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.343619 2 C s 22 -22.766458 1 S s
50 -8.203887 2 C px 84 -4.918793 3 Cl s
23 -3.799719 1 S px 136 3.674162 5 H s
51 -3.243714 2 C py 119 -3.091754 4 Cl s
25 2.534223 1 S pz 85 1.988518 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.600424D-01
MO Center= 1.2D-01, 5.2D-02, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.957921 1 S s 50 14.380113 2 C px
84 -13.442684 3 Cl s 119 -9.748526 4 Cl s
51 5.663810 2 C py 23 3.725237 1 S px
87 -3.417233 3 Cl pz 122 3.205442 4 Cl pz
136 -2.343864 5 H s 52 -2.312707 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.918791D-01
MO Center= 5.8D-01, 2.4D-01, 6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -23.679113 4 Cl s 84 22.903546 3 Cl s
52 20.070408 2 C pz 87 4.367656 3 Cl pz
122 4.380145 4 Cl pz 120 4.010770 4 Cl px
85 -3.763931 3 Cl px 25 -1.829164 1 S pz
121 1.543679 4 Cl py 86 -1.486798 3 Cl py
Vector 51 Occ=0.000000D+00 E= 4.754490D-01
MO Center= -1.9D+00, -7.3D-01, 4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.346491 1 S s 21 2.674648 1 S pz
25 -2.641088 1 S pz 49 -2.413328 2 C s
136 -1.291642 5 H s 19 -0.890858 1 S px
23 0.894183 1 S px 6 -0.748121 1 S s
50 0.731600 2 C px 18 -0.693021 1 S pz
Vector 52 Occ=0.000000D+00 E= 5.017684D-01
MO Center= -1.7D+00, -6.8D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.510327 1 S py 24 -1.551326 1 S py
19 -0.994526 1 S px 17 -0.933095 1 S py
23 0.615015 1 S px 16 0.369406 1 S px
47 -0.309065 2 C py 82 0.165006 3 Cl py
117 0.145429 4 Cl py 121 0.136458 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.122113D-01
MO Center= -1.3D+00, -5.2D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.149641 1 S s 49 -9.117458 2 C s
50 4.854126 2 C px 136 -2.925826 5 H s
19 2.782810 1 S px 25 -2.176810 1 S pz
51 1.924650 2 C py 52 -1.413989 2 C pz
119 1.260327 4 Cl s 84 -1.223893 3 Cl s
Vector 54 Occ=0.000000D+00 E= 5.411933D-01
MO Center= -3.0D-01, -1.2D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.076442 1 S s 119 -6.949859 4 Cl s
52 5.307110 2 C pz 50 4.703746 2 C px
84 2.233162 3 Cl s 25 -1.909410 1 S pz
136 -1.854133 5 H s 51 1.829857 2 C py
49 -1.596492 2 C s 19 1.494404 1 S px
Vector 55 Occ=0.000000D+00 E= 5.536897D-01
MO Center= -1.2D+00, -4.7D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.560000 1 S d -1 141 -0.311112 5 H py
34 0.215580 1 S d 1 119 0.205851 4 Cl s
59 0.203266 2 C d -1 49 -0.188438 2 C s
121 -0.152657 4 Cl py 52 -0.148544 2 C pz
27 0.125996 1 S d -1 140 0.119702 5 H px
Vector 56 Occ=0.000000D+00 E= 5.868230D-01
MO Center= 7.9D-01, 3.1D-01, -7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.221764 1 S s 45 -2.521128 2 C s
19 1.457873 1 S px 83 1.325623 3 Cl pz
136 -1.276018 5 H s 49 -1.247694 2 C s
118 -1.209699 4 Cl pz 81 -1.093275 3 Cl px
116 -0.980369 4 Cl px 25 -0.965781 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.986355D-01
MO Center= -2.6D-01, -1.0D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.538147 4 Cl py 82 0.527161 3 Cl py
31 0.356598 1 S d -2 35 -0.329290 1 S d 2
129 0.287861 4 Cl d -1 86 -0.279200 3 Cl py
94 -0.270202 3 Cl d -1 121 -0.254597 4 Cl py
58 -0.230799 2 C d -2 62 0.217073 2 C d 2
Vector 58 Occ=0.000000D+00 E= 6.095871D-01
MO Center= -1.4D+00, -5.5D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.475081 3 Cl s 49 -5.816379 2 C s
50 -5.447962 2 C px 135 -4.242352 5 H s
22 -4.217362 1 S s 21 -3.167390 1 S pz
119 3.097678 4 Cl s 52 2.723195 2 C pz
51 -2.149387 2 C py 136 2.113123 5 H s
Vector 59 Occ=0.000000D+00 E= 6.257511D-01
MO Center= 7.4D-01, 3.0D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.084438 3 Cl pz 119 -2.062740 4 Cl s
52 1.707500 2 C pz 84 1.570830 3 Cl s
85 -1.349336 3 Cl px 81 1.180569 3 Cl px
136 -1.089604 5 H s 87 -1.016158 3 Cl pz
46 -0.979548 2 C px 22 0.904362 1 S s
Vector 60 Occ=0.000000D+00 E= 6.280315D-01
MO Center= 6.5D-01, 2.5D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.209704 3 Cl py 117 -0.993340 4 Cl py
86 -0.865596 3 Cl py 121 0.701095 4 Cl py
79 -0.498413 3 Cl py 81 -0.408752 3 Cl px
116 0.403824 4 Cl px 114 0.393484 4 Cl py
85 0.266129 3 Cl px 120 -0.265708 4 Cl px
Vector 61 Occ=0.000000D+00 E= 6.297953D-01
MO Center= 6.2D-01, 2.4D-01, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.360169 1 S s 119 -2.361293 4 Cl s
118 2.182390 4 Cl pz 50 1.338573 2 C px
52 1.262554 2 C pz 46 1.219953 2 C px
120 1.135371 4 Cl px 116 -1.027071 4 Cl px
49 -0.932150 2 C s 19 0.844084 1 S px
Vector 62 Occ=0.000000D+00 E= 6.376044D-01
MO Center= 9.6D-01, 3.8D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.431279 4 Cl py 82 1.314171 3 Cl py
121 -0.915291 4 Cl py 86 -0.822894 3 Cl py
114 -0.676089 4 Cl py 79 -0.632179 3 Cl py
116 -0.560797 4 Cl px 81 -0.512777 3 Cl px
20 -0.447227 1 S py 24 0.385918 1 S py
Vector 63 Occ=0.000000D+00 E= 6.632701D-01
MO Center= 9.8D-01, 3.9D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.961330 3 Cl s 119 -5.468881 4 Cl s
52 4.486546 2 C pz 48 2.404488 2 C pz
116 1.819351 4 Cl px 81 -1.491033 3 Cl px
118 1.425298 4 Cl pz 83 1.087388 3 Cl pz
103 -1.018359 4 Cl s 87 0.973698 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.778124D-01
MO Center= 2.2D-01, 8.6D-02, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.504608 2 C s 84 -3.921707 3 Cl s
22 -2.655029 1 S s 119 -2.569799 4 Cl s
46 1.902339 2 C px 19 1.194550 1 S px
23 -1.178555 1 S px 83 -1.147265 3 Cl pz
81 0.945604 3 Cl px 47 0.750293 2 C py
Vector 65 Occ=0.000000D+00 E= 6.861221D-01
MO Center= 4.3D-01, 1.7D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.908520 3 Cl py 117 -0.896389 4 Cl py
86 -0.544577 3 Cl py 121 0.542572 4 Cl py
79 -0.477137 3 Cl py 114 0.468800 4 Cl py
81 -0.358659 3 Cl px 93 -0.340273 3 Cl d -2
116 0.336071 4 Cl px 97 0.313883 3 Cl d 2
Vector 66 Occ=0.000000D+00 E= 7.078801D-01
MO Center= 3.4D-01, 1.3D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.672047 2 C s 22 7.528364 1 S s
50 2.270498 2 C px 119 1.968298 4 Cl s
136 -1.884608 5 H s 19 1.313659 1 S px
25 -1.259284 1 S pz 52 -1.062096 2 C pz
21 0.984268 1 S pz 23 0.948530 1 S px
Vector 67 Occ=0.000000D+00 E= 7.198684D-01
MO Center= 5.8D-02, 2.2D-02, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.614795 1 S py 117 -0.555710 4 Cl py
82 -0.366186 3 Cl py 121 0.366581 4 Cl py
128 0.365592 4 Cl d -2 31 0.351719 1 S d -2
132 -0.338324 4 Cl d 2 93 0.335271 3 Cl d -2
35 -0.330401 1 S d 2 51 -0.320769 2 C py
Vector 68 Occ=0.000000D+00 E= 7.319579D-01
MO Center= 8.6D-01, 3.4D-01, 2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.716846 3 Cl py 117 -0.706118 4 Cl py
129 0.462808 4 Cl d -1 94 0.448302 3 Cl d -1
79 -0.368089 3 Cl py 86 -0.362331 3 Cl py
114 0.359901 4 Cl py 121 0.358328 4 Cl py
81 -0.280782 3 Cl px 116 0.273221 4 Cl px
Vector 69 Occ=0.000000D+00 E= 7.437712D-01
MO Center= 5.5D-01, 2.2D-01, 3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.824292 3 Cl s 119 -4.217979 4 Cl s
52 3.083118 2 C pz 48 1.968164 2 C pz
49 -1.399562 2 C s 22 1.385578 1 S s
83 1.068678 3 Cl pz 118 0.907095 4 Cl pz
87 0.791508 3 Cl pz 122 0.717754 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.749385D-01
MO Center= 1.6D-01, 6.5D-02, 6.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.406850 2 C py 47 -1.006983 2 C py
43 0.766914 2 C py 24 -0.554854 1 S py
50 -0.541594 2 C px 86 -0.455602 3 Cl py
121 -0.438660 4 Cl py 46 0.397424 2 C px
42 -0.302375 2 C px 129 0.234725 4 Cl d -1
Vector 71 Occ=0.000000D+00 E= 8.006847D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.582308 1 S s 135 -1.962100 5 H s
136 1.936403 5 H s 49 -1.702151 2 C s
5 -1.476434 1 S s 50 1.331207 2 C px
25 0.824090 1 S pz 46 0.810613 2 C px
21 -0.799649 1 S pz 83 -0.535736 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.459569D-01
MO Center= 1.9D-01, 7.6D-02, 1.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.536827 3 Cl s 119 -2.447333 4 Cl s
52 2.338324 2 C pz 21 -1.261292 1 S pz
48 1.214913 2 C pz 83 1.089150 3 Cl pz
120 1.012714 4 Cl px 85 -0.986334 3 Cl px
118 0.957638 4 Cl pz 22 -0.673533 1 S s
Vector 73 Occ=0.000000D+00 E= 9.268092D-01
MO Center= -7.6D-01, -3.0D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.683801 3 Cl s 52 4.222481 2 C pz
119 -2.382071 4 Cl s 6 -2.207389 1 S s
50 -2.203499 2 C px 49 -1.512217 2 C s
87 1.456077 3 Cl pz 25 -1.422724 1 S pz
46 -1.323482 2 C px 45 -1.311815 2 C s
Vector 74 Occ=0.000000D+00 E= 9.493976D-01
MO Center= 2.5D-01, 9.8D-02, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.979657 4 Cl s 22 5.622395 1 S s
45 3.916433 2 C s 50 3.705436 2 C px
6 -2.355147 1 S s 23 1.968180 1 S px
84 -1.589480 3 Cl s 52 1.465396 2 C pz
51 1.438729 2 C py 122 1.148378 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.748816D-01
MO Center= -1.3D-01, -5.1D-02, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.057971 2 C py 51 -1.302357 2 C py
46 -0.830638 2 C px 82 -0.771416 3 Cl py
117 -0.686397 4 Cl py 86 0.652336 3 Cl py
24 0.587982 1 S py 121 0.573880 4 Cl py
43 -0.568599 2 C py 20 -0.482738 1 S py
Vector 76 Occ=0.000000D+00 E= 9.815937D-01
MO Center= -3.3D-01, -1.2D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.166033 4 Cl s 52 -5.596106 2 C pz
84 -5.153011 3 Cl s 6 -2.805606 1 S s
50 -2.231910 2 C px 122 -1.634891 4 Cl pz
46 -1.596103 2 C px 48 -1.403160 2 C pz
22 -1.344255 1 S s 134 1.166669 5 H s
Vector 77 Occ=0.000000D+00 E= 1.036613D+00
MO Center= -8.9D-01, -3.5D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.684968 3 Cl s 22 -4.861518 1 S s
50 -4.536085 2 C px 6 -3.347021 1 S s
119 1.819403 4 Cl s 51 -1.800043 2 C py
52 1.799611 2 C pz 49 -1.752414 2 C s
87 1.625438 3 Cl pz 48 1.609981 2 C pz
Vector 78 Occ=0.000000D+00 E= 1.046249D+00
MO Center= -1.6D+00, -6.2D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.144060 5 H py 32 0.716463 1 S d -1
47 0.682741 2 C py 20 -0.624717 1 S py
140 -0.433112 5 H px 24 0.360075 1 S py
117 -0.355902 4 Cl py 84 -0.318698 3 Cl s
19 0.294350 1 S px 50 0.269000 2 C px
Vector 79 Occ=0.000000D+00 E= 1.067014D+00
MO Center= -1.9D-01, -8.1D-02, -2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.143790 2 C s 22 -7.802675 1 S s
45 -3.467974 2 C s 50 -2.623547 2 C px
119 -2.204138 4 Cl s 6 1.976192 1 S s
23 -1.950643 1 S px 41 1.806735 2 C s
46 1.309032 2 C px 136 1.251463 5 H s
Vector 80 Occ=0.000000D+00 E= 1.070939D+00
MO Center= -1.3D-01, -5.3D-02, 1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.800599 2 C pz 52 -2.397662 2 C pz
84 -2.307931 3 Cl s 68 1.995126 3 Cl s
103 -1.687319 4 Cl s 119 1.506969 4 Cl s
6 1.260249 1 S s 21 -1.011924 1 S pz
25 0.973782 1 S pz 49 -0.977707 2 C s
Vector 81 Occ=0.000000D+00 E= 1.082612D+00
MO Center= 4.4D-01, 1.8D-01, 3.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.259140 2 C px 6 2.299583 1 S s
50 -1.931208 2 C px 119 1.868230 4 Cl s
22 -1.776323 1 S s 47 1.672883 2 C py
103 -1.512686 4 Cl s 16 1.311617 1 S px
52 -0.941845 2 C pz 51 -0.755257 2 C py
Vector 82 Occ=0.000000D+00 E= 1.109082D+00
MO Center= -1.3D+00, -5.1D-01, -5.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.680594 2 C s 6 -3.686990 1 S s
22 -3.378858 1 S s 84 -2.926753 3 Cl s
45 2.331454 2 C s 19 -1.766482 1 S px
52 -1.450202 2 C pz 50 -1.427734 2 C px
5 1.056641 1 S s 135 1.018031 5 H s
Vector 83 Occ=0.000000D+00 E= 1.260137D+00
MO Center= 2.4D-04, 8.2D-05, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.938984 2 C d -2 62 -0.876415 2 C d 2
129 0.495765 4 Cl d -1 31 0.448286 1 S d -2
35 -0.417497 1 S d 2 117 -0.391628 4 Cl py
20 0.370939 1 S py 59 0.354583 2 C d -1
94 -0.236870 3 Cl d -1 17 0.220548 1 S py
Vector 84 Occ=0.000000D+00 E= 1.274075D+00
MO Center= 7.5D-02, 2.9D-02, -7.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.173208 2 C d -1 94 0.513764 3 Cl d -1
82 0.467139 3 Cl py 61 0.464376 2 C d 1
117 -0.304881 4 Cl py 58 -0.300626 2 C d -2
128 0.278845 4 Cl d -2 62 0.277360 2 C d 2
129 0.268315 4 Cl d -1 93 -0.265235 3 Cl d -2
Vector 85 Occ=0.000000D+00 E= 1.318709D+00
MO Center= 9.2D-02, 3.5D-02, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.213271 1 S s 6 -2.783737 1 S s
46 -2.544907 2 C px 103 2.434423 4 Cl s
84 -2.366959 3 Cl s 119 -2.315815 4 Cl s
50 2.041970 2 C px 68 1.963668 3 Cl s
102 -1.707012 4 Cl s 45 1.487675 2 C s
Vector 86 Occ=0.000000D+00 E= 1.387446D+00
MO Center= 8.6D-01, 3.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.066798 3 Cl s 119 -4.615297 4 Cl s
68 -4.413137 3 Cl s 103 3.856786 4 Cl s
52 3.632218 2 C pz 48 -3.099489 2 C pz
67 2.208004 3 Cl s 102 -1.896708 4 Cl s
87 1.587550 3 Cl pz 83 -1.407281 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.500295D+00
MO Center= 2.7D-01, 1.1D-01, 5.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.536546 2 C s 49 -4.891410 2 C s
103 -4.715480 4 Cl s 119 3.011459 4 Cl s
68 -2.117731 3 Cl s 84 2.037493 3 Cl s
118 1.662308 4 Cl pz 6 -1.544205 1 S s
48 1.516348 2 C pz 41 -1.392353 2 C s
Vector 88 Occ=0.000000D+00 E= 1.514986D+00
MO Center= -1.3D+00, -5.1D-01, -8.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.831477 1 S s 142 -2.430729 5 H pz
18 -2.307187 1 S pz 135 -2.287346 5 H s
45 -2.157822 2 C s 134 -2.138799 5 H s
22 -2.083273 1 S s 68 1.619342 3 Cl s
33 1.198212 1 S d 0 50 -1.173707 2 C px
Vector 89 Occ=0.000000D+00 E= 1.542508D+00
MO Center= 2.9D-02, 1.3D-02, 3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.465256 2 C px 60 2.086903 2 C d 0
68 -2.058913 3 Cl s 16 1.848624 1 S px
49 1.509674 2 C s 22 -1.463395 1 S s
6 1.125604 1 S s 50 -1.025172 2 C px
134 1.013430 5 H s 33 -1.001077 1 S d 0
Vector 90 Occ=0.000000D+00 E= 1.562457D+00
MO Center= -4.0D-01, -1.6D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.228190 2 C s 45 4.047192 2 C s
68 -2.797313 3 Cl s 48 -1.854771 2 C pz
84 1.855209 3 Cl s 61 1.770357 2 C d 1
119 1.767432 4 Cl s 134 -1.515639 5 H s
18 -1.490569 1 S pz 142 -1.485694 5 H pz
Vector 91 Occ=0.000000D+00 E= 1.895866D+00
MO Center= -1.6D+00, -6.3D-01, 9.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.913856 1 S py 14 -1.683840 1 S py
20 -1.187824 1 S py 16 -0.754731 1 S px
13 0.664388 1 S px 24 0.575421 1 S py
19 0.467323 1 S px 11 0.388677 1 S py
23 -0.228395 1 S px 51 0.229404 2 C py
Vector 92 Occ=0.000000D+00 E= 2.030908D+00
MO Center= -1.5D+00, -6.0D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.425871 1 S pz 6 -2.078868 1 S s
134 1.835664 5 H s 15 -1.820006 1 S pz
84 1.654537 3 Cl s 21 -1.299276 1 S pz
52 0.962760 2 C pz 45 0.931321 2 C s
142 0.876480 5 H pz 49 -0.822851 2 C s
Vector 93 Occ=0.000000D+00 E= 2.159001D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.255063 1 S s 49 -3.789645 2 C s
16 -3.192941 1 S px 50 2.904343 2 C px
45 2.582794 2 C s 6 -2.185881 1 S s
46 -1.845782 2 C px 136 -1.681053 5 H s
13 1.669776 1 S px 25 -1.316436 1 S pz
Vector 94 Occ=0.000000D+00 E= 2.385507D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.943591 1 S d -1 32 -0.693791 1 S d -1
114 0.537278 4 Cl py 111 -0.529714 4 Cl py
79 -0.409868 3 Cl py 76 0.402152 3 Cl py
29 0.370196 1 S d 1 117 -0.327033 4 Cl py
34 -0.271487 1 S d 1 82 0.261437 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.405323D+00
MO Center= -1.4D+00, -5.4D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.946681 1 S s 28 -0.789478 1 S d 0
33 0.787515 1 S d 0 134 -0.788131 5 H s
45 -0.585836 2 C s 21 -0.447356 1 S pz
110 -0.439043 4 Cl px 29 0.410578 1 S d 1
30 -0.399273 1 S d 2 34 -0.393772 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.447638D+00
MO Center= -1.4D+00, -5.6D-01, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.773184 1 S d -2 30 -0.720625 1 S d 2
31 -0.646921 1 S d -2 35 0.602881 1 S d 2
79 0.408913 3 Cl py 76 -0.375472 3 Cl py
47 0.319746 2 C py 82 -0.272497 3 Cl py
58 -0.241760 2 C d -2 114 0.242197 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.456558D+00
MO Center= 6.2D-01, 2.5D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.361697 3 Cl py 76 1.293024 3 Cl py
114 -1.209364 4 Cl py 111 1.150074 4 Cl py
82 0.748566 3 Cl py 117 0.664069 4 Cl py
78 0.530092 3 Cl px 70 -0.514916 3 Cl py
75 -0.503378 3 Cl px 113 0.474199 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.471393D+00
MO Center= 2.6D-01, 1.0D-01, -9.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.215771 3 Cl s 78 1.069955 3 Cl px
75 -1.021410 3 Cl px 113 -0.967491 4 Cl px
110 0.928089 4 Cl px 81 -0.803189 3 Cl px
22 -0.792314 1 S s 115 0.742074 4 Cl pz
116 0.669650 4 Cl px 112 -0.664590 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.495856D+00
MO Center= 5.8D-01, 2.3D-01, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.357051 4 Cl py 111 1.245216 4 Cl py
79 1.215699 3 Cl py 76 -1.114622 3 Cl py
117 0.762977 4 Cl py 82 -0.684190 3 Cl py
113 0.525341 4 Cl px 105 -0.489405 4 Cl py
110 -0.482310 4 Cl px 78 -0.479691 3 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523460D+00
MO Center= 2.3D-01, 9.1D-02, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.469763 5 H s 49 -1.277263 2 C s
78 1.163082 3 Cl px 113 1.139122 4 Cl px
22 1.058297 1 S s 16 1.020975 1 S px
75 -0.999970 3 Cl px 110 -0.958130 4 Cl px
33 -0.950828 1 S d 0 46 0.908739 2 C px
Vector 101 Occ=0.000000D+00 E= 2.547368D+00
MO Center= 1.0D-01, 4.1D-02, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.378612 3 Cl s 52 2.103840 2 C pz
119 -1.761272 4 Cl s 80 -1.435931 3 Cl pz
77 1.138461 3 Cl pz 115 -0.822817 4 Cl pz
45 -0.680803 2 C s 83 0.674492 3 Cl pz
6 0.642982 1 S s 112 0.610011 4 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.552375D+00
MO Center= 5.3D-02, 2.0D-02, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.554532 4 Cl s 49 1.439806 2 C s
52 -1.400388 2 C pz 22 -1.376387 1 S s
84 -1.330812 3 Cl s 115 1.238729 4 Cl pz
134 1.094437 5 H s 112 -0.988506 4 Cl pz
16 0.937965 1 S px 50 -0.905749 2 C px
Vector 103 Occ=0.000000D+00 E= 2.599588D+00
MO Center= 7.6D-01, 3.0D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.524413 3 Cl d -1 88 0.510115 3 Cl d -2
92 -0.474272 3 Cl d 2 124 0.407838 4 Cl d -1
114 -0.402900 4 Cl py 111 0.353227 4 Cl py
93 -0.331764 3 Cl d -2 94 -0.329707 3 Cl d -1
97 0.308744 3 Cl d 2 123 -0.291866 4 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.601676D+00
MO Center= 8.6D-01, 3.4D-01, 5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586171 4 Cl d -2 127 -0.531082 4 Cl d 2
88 0.394895 3 Cl d -2 124 -0.396011 4 Cl d -1
92 -0.381973 3 Cl d 2 128 -0.376699 4 Cl d -2
79 -0.366512 3 Cl py 132 0.340494 4 Cl d 2
76 0.320538 3 Cl py 129 0.272725 4 Cl d -1
Vector 105 Occ=0.000000D+00 E= 2.611530D+00
MO Center= 1.0D-01, 3.9D-02, 3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.692837 2 C s 22 -1.230403 1 S s
84 -1.103430 3 Cl s 18 0.896463 1 S pz
6 -0.680702 1 S s 52 -0.616657 2 C pz
80 0.587854 3 Cl pz 61 -0.573590 2 C d 1
34 -0.562869 1 S d 1 115 0.537525 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.635331D+00
MO Center= 5.6D-01, 2.3D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.923335 4 Cl s 49 -1.453154 2 C s
52 -1.354258 2 C pz 22 1.104754 1 S s
84 -1.024511 3 Cl s 115 0.779475 4 Cl pz
134 0.771325 5 H s 78 -0.685756 3 Cl px
92 0.629742 3 Cl d 2 88 0.587207 3 Cl d -2
Vector 107 Occ=0.000000D+00 E= 2.666463D+00
MO Center= 2.8D-01, 1.1D-01, 3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.270922 3 Cl s 52 1.748670 2 C pz
119 -1.511782 4 Cl s 49 -1.465345 2 C s
22 1.342093 1 S s 25 -0.801341 1 S pz
48 -0.785868 2 C pz 134 0.772463 5 H s
80 -0.728539 3 Cl pz 113 -0.701423 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.696564D+00
MO Center= 8.0D-01, 3.1D-01, 4.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.556074 4 Cl d -1 89 0.552830 3 Cl d -1
129 -0.481231 4 Cl d -1 94 -0.477403 3 Cl d -1
59 -0.414307 2 C d -1 123 0.385518 4 Cl d -2
88 -0.367330 3 Cl d -2 127 -0.348294 4 Cl d 2
92 0.343871 3 Cl d 2 128 -0.327087 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.701906D+00
MO Center= 7.3D-01, 2.9D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.837673 2 C s 119 -2.338666 4 Cl s
84 -2.133774 3 Cl s 6 1.250846 1 S s
45 -1.248448 2 C s 50 1.042673 2 C px
16 0.978344 1 S px 80 0.864240 3 Cl pz
115 -0.845546 4 Cl pz 113 -0.714214 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.736341D+00
MO Center= 7.8D-01, 3.1D-01, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.669203 3 Cl d -1 124 -0.661734 4 Cl d -1
47 0.636125 2 C py 94 -0.575401 3 Cl d -1
129 0.567510 4 Cl d -1 91 0.264107 3 Cl d 1
126 -0.256105 4 Cl d 1 46 -0.254744 2 C px
123 -0.251301 4 Cl d -2 117 -0.238914 4 Cl py
Vector 111 Occ=0.000000D+00 E= 2.768377D+00
MO Center= 6.0D-01, 2.3D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.446861 5 H s 84 1.348140 3 Cl s
18 1.078839 1 S pz 6 -0.998223 1 S s
125 0.788918 4 Cl d 0 52 0.779471 2 C pz
130 -0.772681 4 Cl d 0 90 -0.681474 3 Cl d 0
95 0.664557 3 Cl d 0 119 -0.650391 4 Cl s
Vector 112 Occ=0.000000D+00 E= 2.805076D+00
MO Center= -1.2D+00, -4.6D-01, -9.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.262815 5 H s 119 2.298470 4 Cl s
49 -1.674929 2 C s 6 -1.571509 1 S s
133 -1.452112 5 H s 135 -1.313461 5 H s
18 1.166915 1 S pz 50 -1.023512 2 C px
142 0.993113 5 H pz 52 -0.966492 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.897957D+00
MO Center= 1.9D-01, 7.5D-02, 6.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.277380 1 S s 46 2.494040 2 C px
45 -2.240002 2 C s 16 1.764504 1 S px
47 0.986649 2 C py 19 0.844210 1 S px
49 0.820228 2 C s 13 -0.749612 1 S px
17 0.694616 1 S py 113 -0.630796 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.949503D+00
MO Center= 3.3D-01, 1.3D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.792624 2 C pz 84 2.209156 3 Cl s
119 -1.976200 4 Cl s 68 1.837961 3 Cl s
103 -1.786646 4 Cl s 52 1.400271 2 C pz
6 1.005245 1 S s 18 -0.966871 1 S pz
134 -0.930008 5 H s 80 0.874613 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.036565D+00
MO Center= 2.9D-02, 1.3D-02, 1.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.535744 2 C py 39 -1.233151 2 C py
47 -0.992872 2 C py 51 0.784571 2 C py
42 -0.605324 2 C px 38 0.486678 2 C px
46 0.396242 2 C px 24 -0.341817 1 S py
86 -0.340549 3 Cl py 121 -0.331833 4 Cl py
Vector 116 Occ=0.000000D+00 E= 3.111590D+00
MO Center= 4.0D-01, 1.6D-01, 9.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.586201 2 C s 49 -2.596436 2 C s
103 -2.360990 4 Cl s 68 -2.268862 3 Cl s
22 1.946897 1 S s 80 -1.521909 3 Cl pz
115 1.470459 4 Cl pz 6 -1.401330 1 S s
16 -1.401242 1 S px 77 0.923552 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.482660D+00
MO Center= -2.6D-02, -8.3D-03, -9.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.056626 3 Cl s 42 2.026077 2 C px
45 1.569649 2 C s 80 -1.474149 3 Cl pz
49 -1.357635 2 C s 38 -1.179450 2 C px
103 -1.104805 4 Cl s 16 1.062908 1 S px
60 1.025223 2 C d 0 6 0.854173 1 S s
Vector 118 Occ=0.000000D+00 E= 3.550500D+00
MO Center= 1.2D-01, 4.9D-02, 9.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.289251 2 C pz 103 -2.241807 4 Cl s
115 1.638344 4 Cl pz 68 1.504186 3 Cl s
40 -1.308731 2 C pz 48 1.177342 2 C pz
61 -1.127087 2 C d 1 80 1.108367 3 Cl pz
113 0.948893 4 Cl px 119 0.924363 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.572455D+00
MO Center= -1.5D-02, -5.2D-03, -2.7D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.958829 2 C d -1 59 -0.672654 2 C d -1
53 0.388054 2 C d -2 56 0.374002 2 C d 1
57 -0.361423 2 C d 2 58 -0.271377 2 C d -2
62 0.254339 2 C d 2 61 -0.246407 2 C d 1
117 0.213396 4 Cl py 32 0.146963 1 S d -1
Vector 120 Occ=0.000000D+00 E= 3.583943D+00
MO Center= 3.2D-02, 1.4D-02, 2.5D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.755813 2 C d -2 57 -0.707581 2 C d 2
58 -0.543682 2 C d -2 62 0.507834 2 C d 2
54 -0.494997 2 C d -1 59 0.354661 2 C d -1
56 -0.199829 2 C d 1 82 0.177982 3 Cl py
94 0.176054 3 Cl d -1 17 -0.158026 1 S py
Vector 121 Occ=0.000000D+00 E= 3.609835D+00
MO Center= -3.9D-03, 7.2D-05, -6.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.118537 2 C s 22 1.985072 1 S s
50 0.772894 2 C px 57 0.725252 2 C d 2
53 0.678531 2 C d -2 55 0.499491 2 C d 0
62 -0.471639 2 C d 2 58 -0.441401 2 C d -2
23 0.430286 1 S px 80 -0.414426 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.838575D+00
MO Center= -2.2D-01, -8.4D-02, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.094428 2 C d 1 84 -1.067691 3 Cl s
49 1.024060 2 C s 56 1.022962 2 C d 1
18 0.740433 1 S pz 52 -0.515796 2 C pz
45 -0.475611 2 C s 59 0.429735 2 C d -1
54 -0.401152 2 C d -1 137 -0.402283 5 H px
Vector 123 Occ=0.000000D+00 E= 3.843919D+00
MO Center= 5.3D-02, 2.3D-02, -1.3D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.307274 2 C d 0 22 1.248686 1 S s
55 1.077913 2 C d 0 6 -0.853265 1 S s
45 0.735274 2 C s 62 0.612610 2 C d 2
49 -0.579360 2 C s 50 0.572018 2 C px
58 0.568858 2 C d -2 46 -0.555952 2 C px
Vector 124 Occ=0.000000D+00 E= 3.911509D+00
MO Center= -1.8D+00, -7.2D-01, -1.2D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.156140 5 H py 141 -0.755348 5 H py
137 -0.456655 5 H px 140 0.298086 5 H px
20 0.244838 1 S py 32 -0.134491 1 S d -1
19 -0.095515 1 S px 24 -0.087801 1 S py
54 0.086225 2 C d -1 59 -0.077468 2 C d -1
Vector 125 Occ=0.000000D+00 E= 4.004087D+00
MO Center= -1.8D+00, -7.0D-01, -1.2D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.433609 1 S s 142 -1.051146 5 H pz
139 0.993273 5 H pz 119 -0.871661 4 Cl s
52 0.829470 2 C pz 135 -0.797633 5 H s
84 0.731420 3 Cl s 18 -0.724340 1 S pz
137 -0.708930 5 H px 136 0.535486 5 H s
Vector 126 Occ=0.000000D+00 E= 4.120618D+00
MO Center= -1.6D+00, -6.2D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.027268 4 Cl s 49 -1.839914 2 C s
135 -1.095206 5 H s 6 0.945956 1 S s
142 -0.942331 5 H pz 52 -0.888416 2 C pz
137 0.843059 5 H px 139 0.816324 5 H pz
140 -0.695263 5 H px 61 -0.636809 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.283776D+00
MO Center= -1.6D+00, -6.3D-01, 8.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.023837 1 S s 3 -2.563105 1 S s
5 -1.899315 1 S s 50 1.065904 2 C px
22 0.909250 1 S s 6 0.892538 1 S s
84 -0.673853 3 Cl s 2 0.456288 1 S s
18 0.444189 1 S pz 134 0.439332 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011990D+01
MO Center= 8.3D-01, 3.3D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.275730 3 Cl s 101 2.227666 4 Cl s
49 2.072962 2 C s 65 -1.914013 3 Cl s
100 -1.873772 4 Cl s 84 -1.853644 3 Cl s
119 -1.556646 4 Cl s 67 -1.482972 3 Cl s
102 -1.452350 4 Cl s 68 1.386841 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018928D+01
MO Center= 8.4D-01, 3.3D-01, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.291711 4 Cl s 66 2.243795 3 Cl s
119 2.164733 4 Cl s 84 -2.124181 3 Cl s
100 1.919208 4 Cl s 65 -1.879013 3 Cl s
52 -1.575797 2 C pz 102 1.486959 4 Cl s
67 -1.454669 3 Cl s 103 -1.267021 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767397D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.279962 1 S py 8 -1.127973 1 S py
14 -0.880284 1 S py 17 0.552309 1 S py
10 -0.504807 1 S px 7 0.444864 1 S px
13 0.347171 1 S px 20 -0.317442 1 S py
16 -0.217742 1 S px 24 0.160190 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783377D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.385478 1 S pz 9 -1.207377 1 S pz
15 -1.030081 1 S pz 18 0.978625 1 S pz
6 -0.497697 1 S s 22 -0.420156 1 S s
134 0.410631 5 H s 21 -0.348167 1 S pz
50 -0.315791 2 C px 84 0.274562 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.798135D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.766902 1 S s 10 -1.306427 1 S px
49 -1.302214 2 C s 16 -1.135218 1 S px
7 1.125484 1 S px 13 1.052147 1 S px
45 1.008028 2 C s 6 -0.948993 1 S s
50 0.738623 2 C px 46 -0.653281 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371440D+01
MO Center= 1.5D-02, 7.6D-03, 3.3D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174705 2 C s 36 2.020016 2 C s
49 1.082742 2 C s 22 -1.044756 1 S s
45 -0.682827 2 C s 41 0.550666 2 C s
50 -0.432757 2 C px 23 -0.314506 1 S px
109 -0.180747 4 Cl pz 74 0.179098 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609848D+01
MO Center= 8.3D-01, 3.3D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.357920 3 Cl py 70 2.333370 3 Cl py
108 2.167318 4 Cl py 105 2.144717 4 Cl py
76 -1.653470 3 Cl py 111 -1.519564 4 Cl py
72 -0.924493 3 Cl px 69 -0.914867 3 Cl px
79 0.856760 3 Cl py 107 -0.848739 4 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614375D+01
MO Center= 8.3D-01, 3.3D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.355760 4 Cl py 105 2.332213 4 Cl py
73 -2.162785 3 Cl py 70 -2.141206 3 Cl py
111 -1.658264 4 Cl py 76 1.522730 3 Cl py
107 -0.938041 4 Cl px 104 -0.928664 4 Cl px
114 0.873828 4 Cl py 72 0.868574 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620396D+01
MO Center= 8.3D-01, 3.3D-01, 4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.801515 4 Cl px 72 1.783656 3 Cl px
104 -1.784281 4 Cl px 69 1.766661 3 Cl px
109 1.547086 4 Cl pz 106 1.532827 4 Cl pz
74 1.424960 3 Cl pz 71 1.411834 3 Cl pz
110 1.269773 4 Cl px 75 -1.258165 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.634322D+01
MO Center= 8.5D-01, 3.3D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.092028 3 Cl px 69 2.075204 3 Cl px
107 1.979325 4 Cl px 104 1.963418 4 Cl px
75 -1.499328 3 Cl px 110 -1.418937 4 Cl px
109 -1.114797 4 Cl pz 106 -1.105509 4 Cl pz
74 1.085215 3 Cl pz 71 1.076129 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.709933D+01
MO Center= 8.1D-01, 3.2D-01, -2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.021762 3 Cl pz 74 2.023145 3 Cl pz
106 1.942528 4 Cl pz 109 1.943825 4 Cl pz
77 -1.551077 3 Cl pz 112 -1.491101 4 Cl pz
104 1.450079 4 Cl px 107 1.451423 4 Cl px
69 -1.378546 3 Cl px 72 -1.379823 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.754380D+01
MO Center= 8.2D-01, 3.2D-01, -4.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.268292 3 Cl pz 74 2.262067 3 Cl pz
106 -2.237488 4 Cl pz 109 -2.231363 4 Cl pz
49 2.007305 2 C s 45 -1.813119 2 C s
77 -1.774027 3 Cl pz 112 1.749514 4 Cl pz
80 1.303680 3 Cl pz 115 -1.280924 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895829D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880856 1 S s 1 -1.538834 1 S s
3 -1.366416 1 S s 4 0.913855 1 S s
5 -0.417387 1 S s 50 0.233115 2 C px
6 0.204687 1 S s 22 0.190290 1 S s
84 -0.142143 3 Cl s 18 0.092935 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162263D+02
MO Center= 8.3D-01, 3.3D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.370687 3 Cl s 99 1.341959 4 Cl s
63 -1.102209 3 Cl s 98 -1.079115 4 Cl s
65 -1.039892 3 Cl s 100 -1.018044 4 Cl s
66 0.711154 3 Cl s 101 0.696148 4 Cl s
49 0.488137 2 C s 84 -0.437861 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162961D+02
MO Center= 8.3D-01, 3.3D-01, 1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.371237 4 Cl s 64 1.342522 3 Cl s
98 1.102327 4 Cl s 63 -1.079236 3 Cl s
100 1.042632 4 Cl s 65 -1.020846 3 Cl s
101 -0.716007 4 Cl s 66 0.701084 3 Cl s
119 0.516888 4 Cl s 84 -0.507183 3 Cl s
center of mass
--------------
x = 0.07502891 y = 0.02993263 z = 0.01584366
moments of inertia (a.u.)
------------------
638.676847716180 -190.904810707908 5.505298093272
-190.904810707908 1048.737124871449 4.693547776382
5.505298093272 4.693547776382 560.313179419780
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.042466 -0.492737 -0.492737 1.027939
1 0 1 0 0.016985 -0.203752 -0.203752 0.424490
1 0 0 1 -0.311892 -0.059246 -0.059246 -0.193400
2 2 0 0 -42.488520 -144.544032 -144.544032 246.599543
2 1 1 0 -0.961794 -49.002178 -49.002178 97.042563
2 1 0 1 1.674330 0.256202 0.256202 1.161926
2 0 2 0 -40.422976 -39.308601 -39.308601 38.194225
2 0 1 1 0.682024 0.722563 0.722563 -0.763102
2 0 0 2 -40.746709 -158.708597 -158.708597 276.670485
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.067518 -1.206943 0.192212 0.003238 0.001151 -0.001690
2 C 0.022115 0.012044 0.005412 -0.002706 -0.001407 0.003290
3 Cl 1.527266 0.614000 -2.852029 0.000699 0.000300 -0.000412
4 Cl 1.616130 0.623203 2.792455 -0.000951 -0.000152 -0.002385
5 H -3.462200 -1.369145 -2.288510 -0.000280 0.000108 0.001197
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.78 |
----------------------------------------
| WALL | 0.00 | 5.78 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1357.22611721 -2.0D-03 0.00324 0.00140 0.04723 0.12568 47.5
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 1.76039 -0.00324
2 Stretch 1 5 1.33202 -0.00114
3 Stretch 2 3 1.73847 0.00073
4 Stretch 2 4 1.72953 -0.00253
5 Bend 1 2 3 122.78536 0.00027
6 Bend 1 2 4 118.26833 0.00025
7 Bend 2 1 5 96.54005 0.00056
8 Bend 3 2 4 118.94609 -0.00052
9 Torsion 3 2 1 5 0.29472 0.00003
10 Torsion 4 2 1 5 -179.53325 -0.00030
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 47.5
Time prior to 1st pass: 47.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2261415229 -1.61D+03 2.24D-04 1.27D-04 48.9
d= 0,ls=0.0,diis 2 -1357.2261656335 -2.41D-05 1.00D-04 1.31D-05 50.2
d= 0,ls=0.0,diis 3 -1357.2261664978 -8.64D-07 4.90D-05 1.45D-05 51.5
d= 0,ls=0.0,diis 4 -1357.2261684085 -1.91D-06 4.03D-05 4.06D-07 52.8
d= 0,ls=0.0,diis 5 -1357.2261685490 -1.41D-07 2.72D-05 5.76D-08 54.1
d= 0,ls=0.0,diis 6 -1357.2261685865 -3.75D-08 2.39D-05 5.74D-09 55.4
d= 0,ls=0.0,diis 7 -1357.2261685993 -1.28D-08 1.50D-05 2.11D-09 56.8
d= 0,ls=0.0,diis 8 -1357.2261686035 -4.24D-09 6.61D-06 2.75D-10 58.1
Total DFT energy = -1357.226168603515
One electron energy = -2382.093462633405
Coulomb energy = 863.074150155318
Exchange-Corr. energy = -88.132397537036
Nuclear repulsion energy = 249.925541411607
Numeric. integr. density = 57.999998524500
Total iterative time = 10.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024978D+02
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024958D+02
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972982D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038853D+01
MO Center= 1.3D-02, 9.8D-03, 1.5D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564301 2 C s 37 0.463994 2 C s
Vector 5 Occ=2.000000D+00 E=-9.637829D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615896 3 Cl s 65 0.496444 3 Cl s
64 -0.327309 3 Cl s 63 -0.121985 3 Cl s
67 0.050626 3 Cl s 84 0.035381 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635965D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615905 4 Cl s 100 0.496435 4 Cl s
99 -0.327307 4 Cl s 98 -0.121984 4 Cl s
102 0.050634 4 Cl s 119 0.033019 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093343D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597956 1 S s 3 0.516041 1 S s
2 -0.320425 1 S s 1 -0.119728 1 S s
5 0.046284 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362750D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.080046 3 Cl pz 69 -0.563026 3 Cl px
74 0.292784 3 Cl pz 70 -0.222963 3 Cl py
72 -0.152629 3 Cl px 73 -0.060442 3 Cl py
77 0.040260 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.360905D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.056870 4 Cl pz 104 0.603471 4 Cl px
109 0.286501 4 Cl pz 105 0.228127 4 Cl py
107 0.163592 4 Cl px 108 0.061842 4 Cl py
112 0.039402 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357236D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.007205 3 Cl px 71 0.605962 3 Cl pz
70 0.391957 3 Cl py 72 0.272927 3 Cl px
74 0.164200 3 Cl pz 73 0.106210 3 Cl py
75 0.036328 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356239D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.154138 3 Cl py 69 -0.451026 3 Cl px
73 0.312720 3 Cl py 72 -0.122208 3 Cl px
76 0.041491 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355389D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.983179 4 Cl px 106 -0.645523 4 Cl pz
105 0.389775 4 Cl py 107 0.266416 4 Cl px
109 -0.174920 4 Cl pz 108 0.105619 4 Cl py
110 0.035474 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354358D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.153866 4 Cl py 104 -0.451648 4 Cl px
108 0.312646 4 Cl py 107 -0.122376 4 Cl px
111 0.041480 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015146D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.518349 1 S pz 10 0.448005 1 S px
9 0.277300 1 S pz 7 0.239662 1 S px
11 0.180875 1 S py 8 0.096759 1 S py
15 0.040802 1 S pz 13 0.035898 1 S px
Vector 15 Occ=2.000000D+00 E=-6.012915D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.482209 1 S px 12 -0.483285 1 S pz
7 0.258145 1 S px 9 -0.258732 1 S pz
11 0.190100 1 S py 8 0.101769 1 S py
13 0.037947 1 S px 15 -0.037385 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008628D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.658681 1 S py 8 0.352955 1 S py
10 -0.262574 1 S px 7 -0.140700 1 S px
14 0.049018 1 S py
Vector 17 Occ=2.000000D+00 E=-7.989344D-01
MO Center= 4.9D-01, 1.9D-01, -1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.358053 3 Cl s 102 0.356547 4 Cl s
68 0.319418 3 Cl s 103 0.320021 4 Cl s
66 -0.242531 3 Cl s 101 -0.241634 4 Cl s
41 0.239975 2 C s 5 0.131049 1 S s
65 -0.120235 3 Cl s 100 -0.119719 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.344916D-01
MO Center= 7.3D-01, 2.9D-01, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.434959 3 Cl s 102 -0.434315 4 Cl s
68 0.410050 3 Cl s 103 -0.407233 4 Cl s
66 -0.292120 3 Cl s 101 0.291622 4 Cl s
65 -0.145292 3 Cl s 100 0.145005 4 Cl s
44 -0.092694 2 C pz 119 0.086332 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.589040D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562309 1 S s 6 0.369124 1 S s
4 -0.322235 1 S s 3 -0.174230 1 S s
67 -0.166019 3 Cl s 68 -0.166000 3 Cl s
103 -0.161064 4 Cl s 102 -0.158201 4 Cl s
66 0.110406 3 Cl s 101 0.105616 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.524675D-01
MO Center= 4.5D-03, 1.1D-03, -1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.329618 2 C s 45 0.317380 2 C s
103 -0.244647 4 Cl s 68 -0.225117 3 Cl s
102 -0.208232 4 Cl s 5 -0.187870 1 S s
67 -0.180278 3 Cl s 115 -0.172535 4 Cl pz
80 0.161835 3 Cl pz 6 -0.156114 1 S s
Vector 21 Occ=2.000000D+00 E=-3.413775D-01
MO Center= -2.3D-01, -8.8D-02, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.265943 3 Cl pz 18 -0.221260 1 S pz
71 -0.165225 3 Cl pz 113 0.153955 4 Cl px
134 0.153968 5 H s 44 -0.148625 2 C pz
6 -0.141680 1 S s 68 -0.140559 3 Cl s
78 -0.137763 3 Cl px 15 -0.128622 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.057072D-01
MO Center= 1.3D-01, 4.8D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.328972 4 Cl pz 16 0.220277 1 S px
78 -0.211413 3 Cl px 106 -0.205951 4 Cl pz
118 0.167796 4 Cl pz 42 -0.154657 2 C px
112 0.151398 4 Cl pz 44 -0.140976 2 C pz
69 0.134326 3 Cl px 81 -0.118261 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.660088D-01
MO Center= 4.3D-01, 1.7D-01, -2.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.294780 3 Cl py 114 0.290619 4 Cl py
70 -0.181828 3 Cl py 105 -0.179261 4 Cl py
43 0.177584 2 C py 82 0.169748 3 Cl py
117 0.166162 4 Cl py 76 0.135286 3 Cl py
111 0.133290 4 Cl py 17 0.131075 1 S py
Vector 24 Occ=2.000000D+00 E=-2.547919D-01
MO Center= -7.2D-01, -2.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295739 1 S s 18 0.281049 1 S pz
80 0.250347 3 Cl pz 5 0.231938 1 S s
134 -0.194229 5 H s 113 0.191049 4 Cl px
15 0.165948 1 S pz 71 -0.156388 3 Cl pz
83 0.147324 3 Cl pz 4 -0.128454 1 S s
Vector 25 Occ=2.000000D+00 E=-2.048697D-01
MO Center= 8.2D-01, 3.2D-01, -2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.374478 3 Cl py 114 -0.373791 4 Cl py
82 0.250806 3 Cl py 117 -0.248110 4 Cl py
70 -0.230237 3 Cl py 105 0.229747 4 Cl py
76 0.175102 3 Cl py 111 -0.174595 4 Cl py
78 -0.146847 3 Cl px 113 0.143059 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.985892D-01
MO Center= 2.9D-01, 1.1D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.368166 4 Cl px 116 0.260029 4 Cl px
104 -0.228270 4 Cl px 16 0.226200 1 S px
78 0.198012 3 Cl px 110 0.174027 4 Cl px
115 -0.165514 4 Cl pz 114 0.142612 4 Cl py
81 0.133505 3 Cl px 69 -0.125864 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.893139D-01
MO Center= 5.0D-01, 2.0D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.362174 3 Cl px 81 0.266348 3 Cl px
80 0.239139 3 Cl pz 115 0.238318 4 Cl pz
69 -0.220334 3 Cl px 113 -0.174361 4 Cl px
83 0.173185 3 Cl pz 75 0.167693 3 Cl px
118 0.162620 4 Cl pz 71 -0.150116 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.528297D-01
MO Center= -1.1D+00, -4.3D-01, 6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.459955 1 S py 20 0.275893 1 S py
14 0.229142 1 S py 16 -0.182798 1 S px
114 -0.175051 4 Cl py 79 -0.160187 3 Cl py
11 -0.157506 1 S py 117 -0.132869 4 Cl py
82 -0.124318 3 Cl py 19 -0.109481 1 S px
Vector 29 Occ=2.000000D+00 E= 1.772029D-02
MO Center= -1.9D-01, -7.4D-02, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.547187 2 C py 47 0.458237 2 C py
43 0.328602 2 C py 24 -0.245967 1 S py
17 -0.228401 1 S py 20 -0.225185 1 S py
86 -0.224606 3 Cl py 50 -0.215743 2 C px
39 0.214196 2 C py 121 -0.204023 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.233878D-01
MO Center= -2.5D+00, -9.8D-01, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.584090 1 S s 49 -6.516015 2 C s
136 -4.733454 5 H s 25 -1.926837 1 S pz
119 1.928087 4 Cl s 84 1.603787 3 Cl s
23 1.043648 1 S px 85 -0.570465 3 Cl px
50 0.560696 2 C px 122 -0.561710 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.557940D-01
MO Center= 2.4D-01, 9.8D-02, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.913060 1 S s 84 -5.267915 3 Cl s
50 4.971816 2 C px 119 -3.340479 4 Cl s
23 2.573453 1 S px 87 -2.149782 3 Cl pz
51 1.943667 2 C py 49 1.906505 2 C s
122 1.795215 4 Cl pz 136 -1.346447 5 H s
Vector 32 Occ=0.000000D+00 E= 1.653231D-01
MO Center= -3.3D-01, -1.3D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.668420 4 Cl s 52 -3.027773 2 C pz
84 -2.877465 3 Cl s 49 -2.374786 2 C s
122 -1.988689 4 Cl pz 23 1.258332 1 S px
136 1.198967 5 H s 87 -1.168170 3 Cl pz
85 1.043074 3 Cl px 120 -1.016683 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.703233D-01
MO Center= -5.0D-01, -2.0D-01, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.214935 3 Cl s 52 4.990663 2 C pz
49 -4.954548 2 C s 119 -4.291181 4 Cl s
87 2.142347 3 Cl pz 23 1.834684 1 S px
136 1.539710 5 H s 85 -1.509982 3 Cl px
120 1.132645 4 Cl px 122 1.094620 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.840887D-01
MO Center= -1.0D+00, -3.8D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.055206 2 C s 22 -6.395455 1 S s
52 4.580086 2 C pz 119 -4.180173 4 Cl s
84 3.922857 3 Cl s 50 -2.920560 2 C px
25 -1.964556 1 S pz 23 -1.759752 1 S px
120 1.637229 4 Cl px 51 -1.161809 2 C py
Vector 35 Occ=0.000000D+00 E= 1.886032D-01
MO Center= -1.6D+00, -6.6D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.902102 1 S py 20 -1.059595 1 S py
51 -0.883866 2 C py 23 -0.773080 1 S px
86 0.569811 3 Cl py 121 0.474785 4 Cl py
19 0.414487 1 S px 50 0.345759 2 C px
82 -0.306705 3 Cl py 117 -0.260433 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.135028D-01
MO Center= 1.6D+00, 6.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.780378 4 Cl s 50 1.655982 2 C px
85 -1.153769 3 Cl px 49 1.090007 2 C s
22 1.017778 1 S s 122 1.000840 4 Cl pz
87 -0.819884 3 Cl pz 120 -0.756811 4 Cl px
45 0.734655 2 C s 52 0.667258 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.224263D-01
MO Center= 7.1D-01, 2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.313885 3 Cl py 121 1.152963 4 Cl py
24 -1.136097 1 S py 22 -0.831167 1 S s
82 -0.604897 3 Cl py 51 -0.594357 2 C py
117 -0.532629 4 Cl py 20 0.525397 1 S py
85 -0.456105 3 Cl px 120 -0.413727 4 Cl px
Vector 38 Occ=0.000000D+00 E= 2.235371D-01
MO Center= -7.4D-01, -2.9D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.655979 1 S s 50 7.935568 2 C px
119 -5.152219 4 Cl s 49 -4.891718 2 C s
136 -4.266128 5 H s 25 -3.377767 1 S pz
51 3.107542 2 C py 23 2.926231 1 S px
84 -2.806627 3 Cl s 52 1.366216 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.313389D-01
MO Center= 8.2D-01, 3.2D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.475204 4 Cl py 86 -1.268754 3 Cl py
117 -0.668713 4 Cl py 120 -0.589224 4 Cl px
82 0.576228 3 Cl py 85 0.482595 3 Cl px
22 0.273908 1 S s 116 0.270319 4 Cl px
81 -0.222221 3 Cl px 50 0.182547 2 C px
Vector 40 Occ=0.000000D+00 E= 2.470411D-01
MO Center= 9.5D-02, 3.6D-02, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.626889 1 S s 136 -4.238965 5 H s
50 2.595198 2 C px 85 -2.088059 3 Cl px
119 -1.771536 4 Cl s 87 -1.622924 3 Cl pz
52 1.576437 2 C pz 25 -1.422079 1 S pz
120 1.120150 4 Cl px 51 1.014057 2 C py
Vector 41 Occ=0.000000D+00 E= 2.506860D-01
MO Center= -9.0D-01, -3.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.909383 1 S s 136 -6.177745 5 H s
25 -4.278979 1 S pz 50 3.110464 2 C px
49 -2.016349 2 C s 120 -1.791098 4 Cl px
21 1.620371 1 S pz 19 1.293460 1 S px
51 1.229601 2 C py 84 -1.214794 3 Cl s
Vector 42 Occ=0.000000D+00 E= 2.657213D-01
MO Center= -4.9D-01, -1.9D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.871275 2 C s 119 -6.366532 4 Cl s
84 -3.050948 3 Cl s 50 2.696987 2 C px
22 -2.451591 1 S s 122 2.278025 4 Cl pz
23 -1.922814 1 S px 52 1.861626 2 C pz
87 -1.705826 3 Cl pz 45 -1.659423 2 C s
Vector 43 Occ=0.000000D+00 E= 2.889091D-01
MO Center= -5.2D-01, -1.9D-01, -7.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.820571 2 C pz 84 10.420465 3 Cl s
119 -10.325094 4 Cl s 25 -1.914717 1 S pz
85 -1.804135 3 Cl px 120 1.636905 4 Cl px
22 1.483320 1 S s 49 -1.393108 2 C s
21 -1.013373 1 S pz 50 0.783964 2 C px
Vector 44 Occ=0.000000D+00 E= 2.947954D-01
MO Center= 9.0D-03, -4.4D-02, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.394522 2 C py 50 -1.887363 2 C px
86 -1.741876 3 Cl py 121 -1.658152 4 Cl py
24 -1.315187 1 S py 85 0.689716 3 Cl px
120 0.669321 4 Cl px 47 -0.617471 2 C py
49 -0.596463 2 C s 23 0.584707 1 S px
Vector 45 Occ=0.000000D+00 E= 2.962381D-01
MO Center= -1.8D-01, -2.1D-02, -6.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.384827 2 C s 22 -6.973708 1 S s
84 -4.837003 3 Cl s 119 -3.612624 4 Cl s
50 2.800065 2 C px 23 -1.734895 1 S px
136 1.709728 5 H s 135 1.698224 5 H s
25 1.268897 1 S pz 51 1.265325 2 C py
Vector 46 Occ=0.000000D+00 E= 3.177927D-01
MO Center= -5.5D-01, -2.1D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.583179 2 C s 84 -7.019387 3 Cl s
22 -6.423010 1 S s 119 -4.274363 4 Cl s
136 2.284602 5 H s 25 1.741123 1 S pz
23 -1.654261 1 S px 52 -1.639132 2 C pz
85 1.584474 3 Cl px 87 -1.283437 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.249186D-01
MO Center= -9.0D-02, -3.2D-02, -4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.011910 1 S s 84 -3.452050 3 Cl s
50 3.257761 2 C px 23 2.253914 1 S px
119 -2.241342 4 Cl s 87 -1.541591 3 Cl pz
51 1.270990 2 C py 68 1.173143 3 Cl s
48 1.066882 2 C pz 83 1.017191 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.378794D-01
MO Center= -6.1D-02, -1.4D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.574275 2 C s 22 -22.719785 1 S s
50 -8.108848 2 C px 84 -5.061854 3 Cl s
23 -3.834778 1 S px 136 3.700378 5 H s
119 -3.298310 4 Cl s 51 -3.233629 2 C py
25 2.542310 1 S pz 85 2.006058 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.600332D-01
MO Center= 1.2D-01, 6.5D-02, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.889666 1 S s 50 14.402865 2 C px
84 -13.520150 3 Cl s 119 -9.761200 4 Cl s
51 5.651027 2 C py 23 3.727408 1 S px
87 -3.447493 3 Cl pz 122 3.212595 4 Cl pz
49 2.403863 2 C s 52 -2.335177 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.917945D-01
MO Center= 5.7D-01, 2.5D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -23.560830 4 Cl s 84 22.900218 3 Cl s
52 20.038283 2 C pz 87 4.372357 3 Cl pz
122 4.378876 4 Cl pz 120 4.000184 4 Cl px
85 -3.765692 3 Cl px 25 -1.804881 1 S pz
121 1.505342 4 Cl py 86 -1.460698 3 Cl py
Vector 51 Occ=0.000000D+00 E= 4.752890D-01
MO Center= -1.9D+00, -7.3D-01, 4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.279630 1 S s 21 2.669492 1 S pz
25 -2.628494 1 S pz 49 -2.377903 2 C s
136 -1.273851 5 H s 19 -0.903145 1 S px
23 0.894921 1 S px 6 -0.746104 1 S s
50 0.703903 2 C px 18 -0.692735 1 S pz
Vector 52 Occ=0.000000D+00 E= 5.017944D-01
MO Center= -1.7D+00, -6.8D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.505557 1 S py 24 -1.550630 1 S py
19 -1.004321 1 S px 17 -0.932571 1 S py
23 0.617966 1 S px 16 0.372985 1 S px
47 -0.308773 2 C py 82 0.165421 3 Cl py
117 0.144952 4 Cl py 121 0.135289 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.117779D-01
MO Center= -1.3D+00, -5.3D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.182243 1 S s 49 -9.032830 2 C s
50 4.917736 2 C px 136 -2.943153 5 H s
19 2.804621 1 S px 25 -2.198655 1 S pz
51 1.957159 2 C py 52 -1.376391 2 C pz
84 -1.239327 3 Cl s 135 -1.177964 5 H s
Vector 54 Occ=0.000000D+00 E= 5.410291D-01
MO Center= -3.0D-01, -1.2D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.889824 1 S s 119 -6.898075 4 Cl s
52 5.294701 2 C pz 50 4.610864 2 C px
84 2.247510 3 Cl s 25 -1.875915 1 S pz
136 -1.811194 5 H s 51 1.791001 2 C py
49 -1.500500 2 C s 19 1.469382 1 S px
Vector 55 Occ=0.000000D+00 E= 5.539297D-01
MO Center= -1.2D+00, -4.6D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.572741 4 Cl s 32 0.563664 1 S d -1
52 -0.448932 2 C pz 141 -0.314093 5 H py
84 -0.286269 3 Cl s 49 -0.252897 2 C s
34 0.207260 1 S d 1 59 0.201004 2 C d -1
121 -0.166651 4 Cl py 27 0.126978 1 S d -1
Vector 56 Occ=0.000000D+00 E= 5.864822D-01
MO Center= 8.0D-01, 3.1D-01, -4.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.055028 1 S s 45 -2.503317 2 C s
19 1.428388 1 S px 83 1.319688 3 Cl pz
136 -1.245648 5 H s 118 -1.237340 4 Cl pz
49 -1.114082 2 C s 81 -1.078141 3 Cl px
116 -0.986340 4 Cl px 25 -0.936985 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.985893D-01
MO Center= -2.7D-01, -1.0D-01, 4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.527426 3 Cl py 117 0.528623 4 Cl py
84 0.448007 3 Cl s 31 0.360608 1 S d -2
49 -0.352561 2 C s 35 -0.327656 1 S d 2
86 -0.290568 3 Cl py 129 0.284660 4 Cl d -1
94 -0.271708 3 Cl d -1 52 0.248870 2 C pz
Vector 58 Occ=0.000000D+00 E= 6.091435D-01
MO Center= -1.4D+00, -5.5D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.466853 3 Cl s 49 -5.923098 2 C s
50 -5.411884 2 C px 135 -4.238826 5 H s
22 -4.117488 1 S s 21 -3.153502 1 S pz
119 3.126086 4 Cl s 52 2.688483 2 C pz
51 -2.124504 2 C py 136 2.098323 5 H s
Vector 59 Occ=0.000000D+00 E= 6.256927D-01
MO Center= 7.5D-01, 3.0D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.067916 3 Cl pz 119 -1.977685 4 Cl s
52 1.649662 2 C pz 84 1.521485 3 Cl s
85 -1.345506 3 Cl px 81 1.202541 3 Cl px
136 -1.090866 5 H s 87 -1.013738 3 Cl pz
46 -0.990381 2 C px 22 0.871353 1 S s
Vector 60 Occ=0.000000D+00 E= 6.280903D-01
MO Center= 6.5D-01, 2.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.233408 3 Cl py 117 -0.961473 4 Cl py
86 -0.877398 3 Cl py 121 0.677629 4 Cl py
79 -0.510693 3 Cl py 116 0.420155 4 Cl px
114 0.377793 4 Cl py 81 -0.373572 3 Cl px
120 -0.283685 4 Cl px 129 -0.264242 4 Cl d -1
Vector 61 Occ=0.000000D+00 E= 6.298568D-01
MO Center= 6.2D-01, 2.3D-01, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.360408 4 Cl s 22 2.286990 1 S s
118 2.166498 4 Cl pz 52 1.328387 2 C pz
50 1.278089 2 C px 46 1.179828 2 C px
120 1.146645 4 Cl px 116 -1.026232 4 Cl px
49 -0.954504 2 C s 19 0.813781 1 S px
Vector 62 Occ=0.000000D+00 E= 6.378716D-01
MO Center= 9.5D-01, 3.8D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.451159 4 Cl py 82 1.300015 3 Cl py
121 -0.928352 4 Cl py 86 -0.811114 3 Cl py
114 -0.685246 4 Cl py 79 -0.626492 3 Cl py
116 -0.557006 4 Cl px 81 -0.500583 3 Cl px
20 -0.454705 1 S py 24 0.381206 1 S py
Vector 63 Occ=0.000000D+00 E= 6.630406D-01
MO Center= 9.9D-01, 3.9D-01, 8.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.024385 3 Cl s 119 -5.387918 4 Cl s
52 4.486813 2 C pz 48 2.402727 2 C pz
116 1.804923 4 Cl px 81 -1.512776 3 Cl px
118 1.403766 4 Cl pz 83 1.118233 3 Cl pz
103 -0.994205 4 Cl s 87 0.978175 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.780484D-01
MO Center= 2.2D-01, 8.6D-02, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.436118 2 C s 84 -3.823453 3 Cl s
22 -2.657066 1 S s 119 -2.611620 4 Cl s
46 1.905554 2 C px 19 1.181560 1 S px
23 -1.168765 1 S px 83 -1.136495 3 Cl pz
81 0.920111 3 Cl px 47 0.749311 2 C py
Vector 65 Occ=0.000000D+00 E= 6.860408D-01
MO Center= 4.3D-01, 1.7D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.917171 3 Cl py 117 -0.899504 4 Cl py
86 -0.552150 3 Cl py 121 0.539606 4 Cl py
79 -0.480449 3 Cl py 114 0.469927 4 Cl py
81 -0.360622 3 Cl px 93 -0.341595 3 Cl d -2
116 0.328975 4 Cl px 97 0.312940 3 Cl d 2
Vector 66 Occ=0.000000D+00 E= 7.080748D-01
MO Center= 3.3D-01, 1.3D-01, 8.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.537816 2 C s 22 7.410695 1 S s
50 2.250760 2 C px 119 1.997371 4 Cl s
136 -1.857147 5 H s 19 1.300491 1 S px
25 -1.236214 1 S pz 52 -1.111952 2 C pz
21 0.974032 1 S pz 23 0.937142 1 S px
Vector 67 Occ=0.000000D+00 E= 7.195522D-01
MO Center= 6.1D-02, 2.2D-02, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.598040 1 S py 117 -0.558720 4 Cl py
121 0.370892 4 Cl py 128 0.370710 4 Cl d -2
82 -0.361442 3 Cl py 31 0.349083 1 S d -2
51 -0.349151 2 C py 93 0.338292 3 Cl d -2
132 -0.335059 4 Cl d 2 35 -0.331260 1 S d 2
Vector 68 Occ=0.000000D+00 E= 7.313272D-01
MO Center= 8.6D-01, 3.3D-01, 3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.716301 3 Cl py 117 -0.702154 4 Cl py
129 0.464791 4 Cl d -1 94 0.446624 3 Cl d -1
79 -0.367313 3 Cl py 86 -0.364711 3 Cl py
114 0.359271 4 Cl py 121 0.351744 4 Cl py
81 -0.277559 3 Cl px 116 0.268915 4 Cl px
Vector 69 Occ=0.000000D+00 E= 7.433435D-01
MO Center= 5.5D-01, 2.2D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.773611 3 Cl s 119 -4.122532 4 Cl s
52 3.030125 2 C pz 48 1.950867 2 C pz
49 -1.493939 2 C s 22 1.458079 1 S s
83 1.065537 3 Cl pz 118 0.899164 4 Cl pz
87 0.779450 3 Cl pz 122 0.703190 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.743804D-01
MO Center= 1.7D-01, 6.9D-02, -6.4D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.401721 2 C py 47 -1.000052 2 C py
43 0.763622 2 C py 24 -0.547239 1 S py
50 -0.530446 2 C px 86 -0.452436 3 Cl py
121 -0.435579 4 Cl py 46 0.393568 2 C px
42 -0.300841 2 C px 94 -0.236258 3 Cl d -1
Vector 71 Occ=0.000000D+00 E= 7.998964D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.541037 1 S s 135 -1.963999 5 H s
136 1.966504 5 H s 49 -1.601047 2 C s
5 -1.471479 1 S s 50 1.235470 2 C px
25 0.850322 1 S pz 21 -0.812254 1 S pz
46 0.781996 2 C px 83 -0.524671 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.449305D-01
MO Center= 1.9D-01, 7.6D-02, 3.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.495792 3 Cl s 119 -2.384769 4 Cl s
52 2.300501 2 C pz 21 -1.242820 1 S pz
48 1.200638 2 C pz 83 1.089156 3 Cl pz
120 1.001334 4 Cl px 85 -0.982193 3 Cl px
118 0.948070 4 Cl pz 116 -0.653179 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.258392D-01
MO Center= -7.7D-01, -3.0D-01, -4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.625550 3 Cl s 52 4.239722 2 C pz
119 -2.510740 4 Cl s 6 -2.194042 1 S s
50 -2.073456 2 C px 49 -1.586759 2 C s
87 1.443682 3 Cl pz 25 -1.422115 1 S pz
46 -1.295796 2 C px 134 1.269131 5 H s
Vector 74 Occ=0.000000D+00 E= 9.488179D-01
MO Center= 2.7D-01, 1.1D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.934502 4 Cl s 22 5.589991 1 S s
45 3.868120 2 C s 50 3.744388 2 C px
6 -2.266762 1 S s 23 1.954607 1 S px
84 -1.740810 3 Cl s 51 1.434240 2 C py
52 1.387932 2 C pz 122 1.144362 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.746933D-01
MO Center= -1.4D-01, -4.6D-02, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.051675 2 C py 51 -1.305983 2 C py
46 -0.834674 2 C px 82 -0.772770 3 Cl py
117 -0.684591 4 Cl py 86 0.650678 3 Cl py
24 0.584830 1 S py 43 -0.572629 2 C py
121 0.572327 4 Cl py 20 -0.478537 1 S py
Vector 76 Occ=0.000000D+00 E= 9.819472D-01
MO Center= -3.3D-01, -1.2D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.105029 4 Cl s 52 -5.582441 2 C pz
84 -5.176710 3 Cl s 6 -2.771488 1 S s
50 -2.200707 2 C px 122 -1.628039 4 Cl pz
46 -1.567876 2 C px 48 -1.416217 2 C pz
22 -1.293794 1 S s 134 1.167308 5 H s
Vector 77 Occ=0.000000D+00 E= 1.034710D+00
MO Center= -9.2D-01, -3.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.732978 3 Cl s 22 -5.065754 1 S s
50 -4.623907 2 C px 6 -3.321524 1 S s
52 1.863656 2 C pz 51 -1.828906 2 C py
119 1.725382 4 Cl s 87 1.633722 3 Cl pz
48 1.607307 2 C pz 49 -1.492329 2 C s
Vector 78 Occ=0.000000D+00 E= 1.045984D+00
MO Center= -1.6D+00, -6.1D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.144639 5 H py 32 0.718263 1 S d -1
47 0.680275 2 C py 20 -0.618492 1 S py
22 0.435417 1 S s 140 -0.424993 5 H px
84 -0.414426 3 Cl s 24 0.376522 1 S py
50 0.369787 2 C px 117 -0.352656 4 Cl py
Vector 79 Occ=0.000000D+00 E= 1.066053D+00
MO Center= -1.5D-01, -7.6D-02, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.228769 2 C s 22 -7.608104 1 S s
45 -3.405081 2 C s 50 -2.489045 2 C px
119 -2.461233 4 Cl s 23 -1.941581 1 S px
41 1.820155 2 C s 6 1.784805 1 S s
46 1.158034 2 C px 136 1.152475 5 H s
Vector 80 Occ=0.000000D+00 E= 1.070717D+00
MO Center= -1.4D-01, -5.0D-02, 7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.837883 2 C pz 52 -2.292668 2 C pz
84 -2.269021 3 Cl s 68 2.012941 3 Cl s
103 -1.644311 4 Cl s 6 1.509263 1 S s
119 1.253481 4 Cl s 21 -1.089985 1 S pz
25 1.086648 1 S pz 44 -0.832051 2 C pz
Vector 81 Occ=0.000000D+00 E= 1.082018D+00
MO Center= 4.3D-01, 1.8D-01, -6.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.272373 2 C px 6 2.289233 1 S s
22 -2.118032 1 S s 50 -2.046594 2 C px
119 1.727396 4 Cl s 47 1.676791 2 C py
103 -1.458454 4 Cl s 16 1.312147 1 S px
52 -0.883849 2 C pz 51 -0.800407 2 C py
Vector 82 Occ=0.000000D+00 E= 1.108346D+00
MO Center= -1.3D+00, -5.1D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.545666 2 C s 6 -3.697390 1 S s
22 -3.150252 1 S s 84 -2.966900 3 Cl s
45 2.358743 2 C s 19 -1.763900 1 S px
52 -1.446231 2 C pz 50 -1.303863 2 C px
5 1.054330 1 S s 135 1.023988 5 H s
Vector 83 Occ=0.000000D+00 E= 1.257671D+00
MO Center= 1.4D-03, 2.1D-04, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.932904 2 C d -2 62 -0.873023 2 C d 2
129 0.493085 4 Cl d -1 31 0.443816 1 S d -2
35 -0.414757 1 S d 2 117 -0.390048 4 Cl py
20 0.370512 1 S py 59 0.352798 2 C d -1
94 -0.235296 3 Cl d -1 17 0.212264 1 S py
Vector 84 Occ=0.000000D+00 E= 1.273682D+00
MO Center= 7.9D-02, 3.0D-02, -7.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.172596 2 C d -1 94 0.515699 3 Cl d -1
82 0.468799 3 Cl py 61 0.463722 2 C d 1
117 -0.306106 4 Cl py 58 -0.300999 2 C d -2
128 0.279577 4 Cl d -2 62 0.276071 2 C d 2
129 0.269694 4 Cl d -1 93 -0.266046 3 Cl d -2
Vector 85 Occ=0.000000D+00 E= 1.318790D+00
MO Center= 9.1D-02, 3.4D-02, 6.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.232084 1 S s 6 -2.778253 1 S s
46 -2.543468 2 C px 103 2.456643 4 Cl s
119 -2.367797 4 Cl s 84 -2.341901 3 Cl s
50 2.068218 2 C px 68 1.936950 3 Cl s
102 -1.717189 4 Cl s 45 1.472613 2 C s
Vector 86 Occ=0.000000D+00 E= 1.386945D+00
MO Center= 8.6D-01, 3.4D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.100006 3 Cl s 119 -4.588147 4 Cl s
68 -4.422742 3 Cl s 103 3.802503 4 Cl s
52 3.637289 2 C pz 48 -3.079465 2 C pz
67 2.220320 3 Cl s 102 -1.881541 4 Cl s
87 1.598417 3 Cl pz 83 -1.410714 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.499944D+00
MO Center= 2.7D-01, 1.1D-01, 6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.495596 2 C s 49 -4.850428 2 C s
103 -4.664951 4 Cl s 119 2.962764 4 Cl s
68 -2.039218 3 Cl s 84 1.958041 3 Cl s
6 -1.727139 1 S s 118 1.656275 4 Cl pz
48 1.548789 2 C pz 41 -1.399869 2 C s
Vector 88 Occ=0.000000D+00 E= 1.513453D+00
MO Center= -1.3D+00, -5.1D-01, -8.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.710053 1 S s 142 -2.420835 5 H pz
18 -2.286165 1 S pz 135 -2.292126 5 H s
134 -2.105715 5 H s 22 -1.984964 1 S s
45 -1.921878 2 C s 68 1.650060 3 Cl s
33 1.204184 1 S d 0 50 -1.164247 2 C px
Vector 89 Occ=0.000000D+00 E= 1.541161D+00
MO Center= 4.8D-02, 2.4D-02, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.489943 2 C px 60 2.115618 2 C d 0
68 -2.115668 3 Cl s 16 1.803558 1 S px
22 -1.497453 1 S s 49 1.310885 2 C s
6 1.172644 1 S s 50 -1.094238 2 C px
47 0.980250 2 C py 33 -0.949015 1 S d 0
Vector 90 Occ=0.000000D+00 E= 1.561494D+00
MO Center= -4.2D-01, -1.6D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.284586 2 C s 45 4.131754 2 C s
68 -2.803161 3 Cl s 84 1.904590 3 Cl s
48 -1.816057 2 C pz 119 1.777946 4 Cl s
61 1.728019 2 C d 1 134 -1.531060 5 H s
142 -1.519857 5 H pz 18 -1.505001 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.895475D+00
MO Center= -1.6D+00, -6.3D-01, 9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.911307 1 S py 14 -1.683053 1 S py
20 -1.188228 1 S py 16 -0.754666 1 S px
13 0.665533 1 S px 24 0.575117 1 S py
19 0.467512 1 S px 11 0.388561 1 S py
23 -0.232175 1 S px 51 0.222241 2 C py
Vector 92 Occ=0.000000D+00 E= 2.030682D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.420462 1 S pz 6 -2.071217 1 S s
134 1.832618 5 H s 15 -1.820262 1 S pz
84 1.649256 3 Cl s 21 -1.295321 1 S pz
52 0.960926 2 C pz 45 0.907542 2 C s
142 0.881063 5 H pz 49 -0.847548 2 C s
Vector 93 Occ=0.000000D+00 E= 2.157275D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.216078 1 S s 49 -3.743158 2 C s
16 -3.173476 1 S px 50 2.898998 2 C px
45 2.565058 2 C s 6 -2.171400 1 S s
46 -1.832086 2 C px 13 1.668225 1 S px
136 -1.675671 5 H s 25 -1.313363 1 S pz
Vector 94 Occ=0.000000D+00 E= 2.385294D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.943366 1 S d -1 32 -0.693219 1 S d -1
114 0.532943 4 Cl py 111 -0.525421 4 Cl py
79 -0.405177 3 Cl py 76 0.397558 3 Cl py
29 0.372188 1 S d 1 117 -0.323764 4 Cl py
34 -0.272649 1 S d 1 82 0.258186 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.404987D+00
MO Center= -1.4D+00, -5.4D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.937491 1 S s 134 -0.793945 5 H s
28 -0.787423 1 S d 0 33 0.787429 1 S d 0
45 -0.566887 2 C s 21 -0.443049 1 S pz
110 -0.444838 4 Cl px 29 0.413364 1 S d 1
30 -0.399045 1 S d 2 34 -0.393833 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.447363D+00
MO Center= -1.4D+00, -5.6D-01, 4.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.774319 1 S d -2 30 -0.724093 1 S d 2
31 -0.645509 1 S d -2 35 0.604226 1 S d 2
79 0.387034 3 Cl py 76 -0.354521 3 Cl py
47 0.319864 2 C py 82 -0.260059 3 Cl py
58 -0.240477 2 C d -2 62 0.225086 2 C d 2
Vector 97 Occ=0.000000D+00 E= 2.456335D+00
MO Center= 6.4D-01, 2.5D-01, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.370883 3 Cl py 76 1.301519 3 Cl py
114 -1.216597 4 Cl py 111 1.156991 4 Cl py
82 0.754619 3 Cl py 117 0.669433 4 Cl py
78 0.527428 3 Cl px 70 -0.518282 3 Cl py
75 -0.500832 3 Cl px 113 0.469252 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.470865D+00
MO Center= 2.5D-01, 9.6D-02, 1.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.229842 3 Cl s 78 1.065168 3 Cl px
75 -1.016881 3 Cl px 113 -0.971068 4 Cl px
110 0.931085 4 Cl px 81 -0.800562 3 Cl px
22 -0.796517 1 S s 115 0.739775 4 Cl pz
116 0.670625 4 Cl px 112 -0.663209 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.495624D+00
MO Center= 5.9D-01, 2.3D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.360900 4 Cl py 111 1.249247 4 Cl py
79 1.216891 3 Cl py 76 -1.115758 3 Cl py
117 0.765284 4 Cl py 82 -0.684850 3 Cl py
113 0.520813 4 Cl px 105 -0.491058 4 Cl py
78 -0.481395 3 Cl px 110 -0.478906 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523317D+00
MO Center= 2.8D-01, 1.1D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.426965 5 H s 49 -1.290963 2 C s
78 1.169699 3 Cl px 113 1.132636 4 Cl px
22 1.063938 1 S s 75 -1.007348 3 Cl px
16 0.971430 1 S px 110 -0.954175 4 Cl px
33 -0.919994 1 S d 0 46 0.878914 2 C px
Vector 101 Occ=0.000000D+00 E= 2.547402D+00
MO Center= 1.4D-01, 5.4D-02, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.462102 3 Cl s 52 2.183240 2 C pz
119 -1.836771 4 Cl s 80 -1.435201 3 Cl pz
77 1.130426 3 Cl pz 115 -0.913151 4 Cl pz
112 0.686644 4 Cl pz 83 0.674805 3 Cl pz
6 0.613419 1 S s 45 -0.613173 2 C s
Vector 102 Occ=0.000000D+00 E= 2.552029D+00
MO Center= -1.9D-02, -8.5D-03, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.449787 4 Cl s 49 1.320324 2 C s
22 -1.311096 1 S s 52 -1.242062 2 C pz
115 1.176566 4 Cl pz 134 1.165029 5 H s
84 -1.119968 3 Cl s 16 0.993157 1 S px
112 -0.939429 4 Cl pz 45 -0.925055 2 C s
Vector 103 Occ=0.000000D+00 E= 2.599108D+00
MO Center= 7.6D-01, 3.0D-01, -4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.522898 3 Cl d -1 88 0.509250 3 Cl d -2
92 -0.463773 3 Cl d 2 124 0.414902 4 Cl d -1
114 -0.397910 4 Cl py 111 0.349211 4 Cl py
93 -0.330862 3 Cl d -2 94 -0.328537 3 Cl d -1
97 0.301756 3 Cl d 2 123 -0.302352 4 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.601681D+00
MO Center= 8.6D-01, 3.3D-01, 4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.585988 4 Cl d -2 127 -0.523761 4 Cl d 2
88 0.400850 3 Cl d -2 92 -0.391782 3 Cl d 2
124 -0.389750 4 Cl d -1 128 -0.376750 4 Cl d -2
79 -0.360572 3 Cl py 132 0.335406 4 Cl d 2
76 0.315578 3 Cl py 129 0.268370 4 Cl d -1
Vector 105 Occ=0.000000D+00 E= 2.611767D+00
MO Center= 8.4D-02, 3.3D-02, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.713330 2 C s 22 -1.242257 1 S s
84 -1.086351 3 Cl s 18 0.898292 1 S pz
6 -0.690405 1 S s 52 -0.596539 2 C pz
80 0.589727 3 Cl pz 34 -0.567962 1 S d 1
61 -0.570043 2 C d 1 115 0.532056 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.634788D+00
MO Center= 5.7D-01, 2.3D-01, -8.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.908113 4 Cl s 49 -1.428148 2 C s
52 -1.361920 2 C pz 22 1.109166 1 S s
84 -1.047065 3 Cl s 115 0.781808 4 Cl pz
134 0.755056 5 H s 78 -0.677040 3 Cl px
92 0.635680 3 Cl d 2 88 0.589285 3 Cl d -2
Vector 107 Occ=0.000000D+00 E= 2.665357D+00
MO Center= 2.9D-01, 1.1D-01, 3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.278572 3 Cl s 52 1.745774 2 C pz
119 -1.496366 4 Cl s 49 -1.485484 2 C s
22 1.340101 1 S s 25 -0.797615 1 S pz
48 -0.783759 2 C pz 134 0.771977 5 H s
80 -0.733548 3 Cl pz 113 -0.702062 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.696422D+00
MO Center= 8.0D-01, 3.1D-01, 1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.559098 4 Cl d -1 89 0.550038 3 Cl d -1
129 -0.483059 4 Cl d -1 94 -0.475426 3 Cl d -1
59 -0.414996 2 C d -1 123 0.391307 4 Cl d -2
88 -0.368748 3 Cl d -2 127 -0.344058 4 Cl d 2
92 0.340640 3 Cl d 2 128 -0.331139 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.701964D+00
MO Center= 7.3D-01, 2.8D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.813839 2 C s 119 -2.317823 4 Cl s
84 -2.131616 3 Cl s 6 1.238906 1 S s
45 -1.235392 2 C s 50 1.038935 2 C px
16 0.972868 1 S px 80 0.860810 3 Cl pz
115 -0.842949 4 Cl pz 113 -0.712387 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.735972D+00
MO Center= 7.8D-01, 3.1D-01, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.673603 3 Cl d -1 124 -0.661232 4 Cl d -1
47 0.633203 2 C py 94 -0.578866 3 Cl d -1
129 0.565412 4 Cl d -1 91 0.263819 3 Cl d 1
46 -0.255942 2 C px 126 -0.252644 4 Cl d 1
123 -0.249929 4 Cl d -2 117 -0.239937 4 Cl py
Vector 111 Occ=0.000000D+00 E= 2.766788D+00
MO Center= 6.1D-01, 2.4D-01, 9.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.410606 5 H s 84 1.338439 3 Cl s
18 1.065135 1 S pz 6 -0.974554 1 S s
125 0.790902 4 Cl d 0 52 0.785792 2 C pz
130 -0.771291 4 Cl d 0 90 -0.683396 3 Cl d 0
119 -0.676816 4 Cl s 95 0.665794 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.804802D+00
MO Center= -1.2D+00, -4.7D-01, -9.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.265213 5 H s 119 2.272012 4 Cl s
49 -1.681258 2 C s 6 -1.567831 1 S s
133 -1.457822 5 H s 135 -1.316492 5 H s
18 1.167043 1 S pz 50 -1.009017 2 C px
142 0.994258 5 H pz 52 -0.957146 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.896951D+00
MO Center= 2.0D-01, 7.8D-02, 5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.234874 1 S s 46 2.469133 2 C px
45 -2.205539 2 C s 16 1.738485 1 S px
47 0.979907 2 C py 19 0.832637 1 S px
49 0.827872 2 C s 13 -0.741317 1 S px
17 0.684053 1 S py 113 -0.625751 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.948078D+00
MO Center= 3.3D-01, 1.3D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.782862 2 C pz 84 2.217990 3 Cl s
119 -1.960741 4 Cl s 68 1.816325 3 Cl s
103 -1.787601 4 Cl s 52 1.400767 2 C pz
6 0.965275 1 S s 18 -0.956196 1 S pz
134 -0.919675 5 H s 80 0.861922 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.036454D+00
MO Center= 3.0D-02, 1.5D-02, -2.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.534927 2 C py 39 -1.232099 2 C py
47 -0.988658 2 C py 51 0.783769 2 C py
42 -0.606103 2 C px 38 0.488640 2 C px
46 0.406240 2 C px 86 -0.341782 3 Cl py
24 -0.339589 1 S py 121 -0.331133 4 Cl py
Vector 116 Occ=0.000000D+00 E= 3.109231D+00
MO Center= 4.0D-01, 1.6D-01, -7.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.548428 2 C s 49 -2.533343 2 C s
103 -2.306805 4 Cl s 68 -2.282630 3 Cl s
22 1.906202 1 S s 80 -1.529682 3 Cl pz
115 1.439243 4 Cl pz 6 -1.406019 1 S s
16 -1.396032 1 S px 77 0.928193 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.478279D+00
MO Center= -2.5D-02, -5.4D-03, -8.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.041422 3 Cl s 42 2.028117 2 C px
45 1.572566 2 C s 80 -1.464863 3 Cl pz
49 -1.374144 2 C s 38 -1.183791 2 C px
103 -1.123635 4 Cl s 16 1.063379 1 S px
60 1.030258 2 C d 0 6 0.883028 1 S s
Vector 118 Occ=0.000000D+00 E= 3.549570D+00
MO Center= 1.2D-01, 5.3D-02, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.287842 2 C pz 103 -2.218517 4 Cl s
115 1.628577 4 Cl pz 68 1.524423 3 Cl s
40 -1.310343 2 C pz 48 1.179197 2 C pz
61 -1.129996 2 C d 1 80 1.124312 3 Cl pz
113 0.939778 4 Cl px 119 0.910514 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.572667D+00
MO Center= -1.4D-02, -2.5D-03, -2.9D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.954677 2 C d -1 59 -0.670873 2 C d -1
53 0.393521 2 C d -2 56 0.371189 2 C d 1
57 -0.368233 2 C d 2 58 -0.273641 2 C d -2
62 0.258172 2 C d 2 61 -0.238708 2 C d 1
117 0.212839 4 Cl py 32 0.145005 1 S d -1
Vector 120 Occ=0.000000D+00 E= 3.583876D+00
MO Center= 3.2D-02, 1.7D-02, 2.4D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.750485 2 C d -2 57 -0.706163 2 C d 2
58 -0.539155 2 C d -2 54 -0.503111 2 C d -1
62 0.503892 2 C d 2 59 0.360385 2 C d -1
56 -0.203455 2 C d 1 82 0.179007 3 Cl py
94 0.175365 3 Cl d -1 17 -0.152930 1 S py
Vector 121 Occ=0.000000D+00 E= 3.610707D+00
MO Center= -5.1D-03, 2.3D-03, -6.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.094117 2 C s 22 1.959666 1 S s
50 0.759643 2 C px 57 0.723777 2 C d 2
53 0.682086 2 C d -2 55 0.498291 2 C d 0
62 -0.467123 2 C d 2 58 -0.441704 2 C d -2
23 0.426908 1 S px 80 -0.411615 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.838165D+00
MO Center= -2.2D-01, -8.2D-02, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.112662 3 Cl s 61 -1.100182 2 C d 1
56 1.035576 2 C d 1 49 0.936793 2 C s
18 0.760670 1 S pz 52 -0.530832 2 C pz
59 0.432347 2 C d -1 54 -0.405425 2 C d -1
137 -0.396313 5 H px 45 -0.372174 2 C s
Vector 123 Occ=0.000000D+00 E= 3.844704D+00
MO Center= 5.6D-02, 2.7D-02, -7.1D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.311469 2 C d 0 22 1.278753 1 S s
55 1.081693 2 C d 0 6 -0.839670 1 S s
45 0.766742 2 C s 49 -0.675215 2 C s
62 0.630937 2 C d 2 46 -0.582743 2 C px
58 0.584963 2 C d -2 50 0.567005 2 C px
Vector 124 Occ=0.000000D+00 E= 3.911716D+00
MO Center= -1.8D+00, -7.2D-01, -1.2D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.154856 5 H py 141 -0.753975 5 H py
137 -0.459548 5 H px 140 0.299939 5 H px
20 0.243712 1 S py 32 -0.133980 1 S d -1
19 -0.095719 1 S px 24 -0.087730 1 S py
54 0.086231 2 C d -1 59 -0.077128 2 C d -1
Vector 125 Occ=0.000000D+00 E= 4.003283D+00
MO Center= -1.8D+00, -7.0D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.434036 1 S s 142 -1.055566 5 H pz
139 0.997182 5 H pz 119 -0.841852 4 Cl s
52 0.809359 2 C pz 135 -0.802018 5 H s
18 -0.719440 1 S pz 84 0.715275 3 Cl s
137 -0.706868 5 H px 136 0.536740 5 H s
Vector 126 Occ=0.000000D+00 E= 4.120585D+00
MO Center= -1.6D+00, -6.2D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.021656 4 Cl s 49 -1.827467 2 C s
135 -1.088410 5 H s 142 -0.937391 5 H pz
6 0.929755 1 S s 52 -0.892089 2 C pz
137 0.845618 5 H px 139 0.811249 5 H pz
140 -0.696448 5 H px 61 -0.632826 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.280697D+00
MO Center= -1.6D+00, -6.3D-01, 8.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.022384 1 S s 3 -2.562691 1 S s
5 -1.896117 1 S s 50 1.047466 2 C px
6 0.904444 1 S s 22 0.861899 1 S s
84 -0.677170 3 Cl s 2 0.456283 1 S s
18 0.442826 1 S pz 134 0.437460 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012021D+01
MO Center= 8.3D-01, 3.3D-01, -3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.268073 3 Cl s 101 2.235688 4 Cl s
49 2.073404 2 C s 65 -1.907503 3 Cl s
100 -1.880481 4 Cl s 84 -1.847327 3 Cl s
119 -1.561343 4 Cl s 67 -1.478156 3 Cl s
102 -1.457613 4 Cl s 68 1.381331 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018777D+01
MO Center= 8.4D-01, 3.3D-01, 6.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.283364 4 Cl s 66 2.251429 3 Cl s
119 2.155625 4 Cl s 84 -2.132734 3 Cl s
100 1.912489 4 Cl s 65 -1.885602 3 Cl s
52 -1.578089 2 C pz 102 1.480823 4 Cl s
67 -1.459283 3 Cl s 103 -1.263617 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767356D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.279638 1 S py 8 -1.127702 1 S py
14 -0.879946 1 S py 17 0.551743 1 S py
10 -0.505550 1 S px 7 0.445524 1 S px
13 0.347619 1 S px 20 -0.317501 1 S py
16 -0.217727 1 S px 24 0.160205 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783273D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386029 1 S pz 9 -1.207921 1 S pz
15 -1.030292 1 S pz 18 0.977046 1 S pz
6 -0.491385 1 S s 22 -0.414605 1 S s
134 0.408983 5 H s 21 -0.349039 1 S pz
50 -0.312251 2 C px 84 0.275220 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.797950D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.753277 1 S s 10 -1.306444 1 S px
49 -1.284260 2 C s 7 1.125638 1 S px
16 -1.128716 1 S px 13 1.051183 1 S px
45 0.995779 2 C s 6 -0.940998 1 S s
50 0.736158 2 C px 46 -0.646533 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371254D+01
MO Center= 1.6D-02, 1.1D-02, 1.7D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174602 2 C s 36 2.020035 2 C s
49 1.077195 2 C s 22 -1.037863 1 S s
45 -0.689365 2 C s 41 0.550852 2 C s
50 -0.431090 2 C px 23 -0.314000 1 S px
74 0.179686 3 Cl pz 109 -0.180105 4 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609765D+01
MO Center= 8.4D-01, 3.3D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.344202 3 Cl py 70 2.319779 3 Cl py
108 2.189013 4 Cl py 105 2.166166 4 Cl py
76 -1.643753 3 Cl py 111 -1.534658 4 Cl py
72 -0.909516 3 Cl px 69 -0.900039 3 Cl px
79 0.851555 3 Cl py 107 -0.846899 4 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614350D+01
MO Center= 8.3D-01, 3.3D-01, 8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.332424 4 Cl py 105 -2.309103 4 Cl py
73 2.174095 3 Cl py 70 2.152401 3 Cl py
111 1.641796 4 Cl py 76 -1.530683 3 Cl py
107 0.946492 4 Cl px 104 0.937026 4 Cl px
72 -0.892859 3 Cl px 69 -0.883948 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620374D+01
MO Center= 8.3D-01, 3.3D-01, 5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.805464 4 Cl px 104 -1.788187 4 Cl px
72 1.769015 3 Cl px 69 1.752158 3 Cl px
109 1.546537 4 Cl pz 106 1.532289 4 Cl pz
74 1.413649 3 Cl pz 71 1.400640 3 Cl pz
110 1.272553 4 Cl px 75 -1.247804 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.634038D+01
MO Center= 8.5D-01, 3.3D-01, -8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.102347 3 Cl px 69 2.085384 3 Cl px
107 1.974036 4 Cl px 104 1.958117 4 Cl px
75 -1.506349 3 Cl px 110 -1.414799 4 Cl px
109 -1.107216 4 Cl pz 74 1.093078 3 Cl pz
106 -1.097946 4 Cl pz 71 1.083896 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.709744D+01
MO Center= 8.1D-01, 3.2D-01, -5.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.010006 3 Cl pz 74 2.011388 3 Cl pz
106 1.962763 4 Cl pz 109 1.964124 4 Cl pz
77 -1.542226 3 Cl pz 112 -1.506140 4 Cl pz
104 1.452856 4 Cl px 107 1.454241 4 Cl px
69 -1.367762 3 Cl px 72 -1.369051 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.753487D+01
MO Center= 8.2D-01, 3.2D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.281664 3 Cl pz 74 2.275578 3 Cl pz
106 -2.222493 4 Cl pz 109 -2.216618 4 Cl pz
49 1.980319 2 C s 45 -1.789220 2 C s
77 -1.783474 3 Cl pz 112 1.736260 4 Cl pz
80 1.308579 3 Cl pz 115 -1.266338 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895791D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880812 1 S s 1 -1.538825 1 S s
3 -1.366186 1 S s 4 0.913405 1 S s
5 -0.416663 1 S s 50 0.228966 2 C px
6 0.207090 1 S s 22 0.179835 1 S s
84 -0.142780 3 Cl s 18 0.092530 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162266D+02
MO Center= 8.3D-01, 3.3D-01, -3.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.365071 3 Cl s 99 1.347678 4 Cl s
63 -1.097690 3 Cl s 98 -1.083712 4 Cl s
65 -1.035650 3 Cl s 100 -1.022390 4 Cl s
66 0.708278 3 Cl s 101 0.699130 4 Cl s
49 0.488277 2 C s 84 -0.435965 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162943D+02
MO Center= 8.3D-01, 3.3D-01, 4.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.365599 4 Cl s 64 1.348229 3 Cl s
98 1.097804 4 Cl s 63 -1.083831 3 Cl s
100 1.038279 4 Cl s 65 -1.025131 3 Cl s
101 -0.712919 4 Cl s 66 0.703952 3 Cl s
119 0.514322 4 Cl s 84 -0.509466 3 Cl s
center of mass
--------------
x = 0.07379574 y = 0.02936746 z = 0.01692828
moments of inertia (a.u.)
------------------
641.057461322272 -191.114218118808 5.152172883908
-191.114218118808 1052.861668095336 4.868888415396
5.152172883908 4.868888415396 561.882931902428
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.036662 -0.460635 -0.460635 0.957933
1 0 1 0 0.015946 -0.188275 -0.188275 0.392496
1 0 0 1 -0.313992 -0.090388 -0.090388 -0.133216
2 2 0 0 -42.463502 -144.932499 -144.932499 247.401496
2 1 1 0 -0.957613 -49.051964 -49.051964 97.146314
2 1 0 1 1.654000 0.160913 0.160913 1.332174
2 0 2 0 -40.417013 -39.285512 -39.285512 38.154011
2 0 1 1 0.681381 0.762805 0.762805 -0.844229
2 0 0 2 -40.744502 -159.311029 -159.311029 277.877556
Line search:
step= 1.00 grad=-7.3D-05 hess= 2.2D-05 energy= -1357.226169 mode=downhill
new step= 1.67 predicted energy= -1357.226179
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.62969173 -0.63923372 0.10386649
2 C 6.0000 0.01293784 0.01203077 0.00057039
3 Cl 17.0000 0.80682469 0.32402120 -1.51367695
4 Cl 17.0000 0.85834078 0.32764409 1.48417183
5 H 1.0000 -1.82867334 -0.72659585 -1.21290596
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 249.6308822638
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.9102791824 0.3706870892 -0.0929877826
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 58.4
Time prior to 1st pass: 58.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2261654859 -1.61D+03 1.50D-04 5.70D-05 59.7
d= 0,ls=0.0,diis 2 -1357.2261763883 -1.09D-05 6.61D-05 5.79D-06 61.1
d= 0,ls=0.0,diis 3 -1357.2261768488 -4.60D-07 3.25D-05 6.36D-06 62.4
d= 0,ls=0.0,diis 4 -1357.2261776717 -8.23D-07 2.64D-05 1.88D-07 63.6
d= 0,ls=0.0,diis 5 -1357.2261777566 -8.49D-08 1.79D-05 2.58D-08 64.9
d= 0,ls=0.0,diis 6 -1357.2261777724 -1.59D-08 1.57D-05 2.45D-09 66.3
d= 0,ls=0.0,diis 7 -1357.2261777782 -5.78D-09 9.73D-06 9.18D-10 67.7
Total DFT energy = -1357.226177778191
One electron energy = -2381.508038703390
Coulomb energy = 862.780659499811
Exchange-Corr. energy = -88.129680838452
Nuclear repulsion energy = 249.630882263841
Numeric. integr. density = 57.999998569000
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024979D+02
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024958D+02
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.973003D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038888D+01
MO Center= 1.3D-02, 1.2D-02, 5.7D-04, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564304 2 C s 37 0.463996 2 C s
Vector 5 Occ=2.000000D+00 E=-9.637973D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615898 3 Cl s 65 0.496446 3 Cl s
64 -0.327309 3 Cl s 63 -0.121985 3 Cl s
67 0.050626 3 Cl s 84 0.035396 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635870D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615908 4 Cl s 100 0.496437 4 Cl s
99 -0.327308 4 Cl s 98 -0.121985 4 Cl s
102 0.050628 4 Cl s 119 0.032964 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093490D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597964 1 S s 3 0.516043 1 S s
2 -0.320426 1 S s 1 -0.119728 1 S s
5 0.046260 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362898D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.081035 3 Cl pz 69 -0.561843 3 Cl px
74 0.293052 3 Cl pz 70 -0.221143 3 Cl py
72 -0.152308 3 Cl px 73 -0.059949 3 Cl py
77 0.040298 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.360808D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.058067 4 Cl pz 104 0.602355 4 Cl px
109 0.286826 4 Cl pz 105 0.225519 4 Cl py
107 0.163289 4 Cl px 108 0.061135 4 Cl py
112 0.039448 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357382D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.008473 3 Cl px 71 0.604195 3 Cl pz
70 0.391425 3 Cl py 72 0.273271 3 Cl px
74 0.163721 3 Cl pz 73 0.106066 3 Cl py
75 0.036373 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356377D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.154671 3 Cl py 69 -0.449669 3 Cl px
73 0.312864 3 Cl py 72 -0.121840 3 Cl px
76 0.041508 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355293D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.984540 4 Cl px 106 -0.643538 4 Cl pz
105 0.389627 4 Cl py 107 0.266785 4 Cl px
109 -0.174382 4 Cl pz 108 0.105579 4 Cl py
110 0.035521 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354265D+00
MO Center= 8.6D-01, 3.3D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.154431 4 Cl py 104 -0.450178 4 Cl px
108 0.312799 4 Cl py 107 -0.121978 4 Cl px
111 0.041498 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015288D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.518995 1 S pz 10 0.446908 1 S px
9 0.277647 1 S pz 7 0.239074 1 S px
11 0.181748 1 S py 8 0.097226 1 S py
15 0.040844 1 S pz 13 0.035801 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013064D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.482853 1 S px 12 -0.482586 1 S pz
7 0.258489 1 S px 9 -0.258358 1 S pz
11 0.190243 1 S py 8 0.101845 1 S py
13 0.037995 1 S px 15 -0.037332 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008770D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.658400 1 S py 8 0.352807 1 S py
10 -0.263266 1 S px 7 -0.141072 1 S px
14 0.048990 1 S py
Vector 17 Occ=2.000000D+00 E=-7.983258D-01
MO Center= 5.0D-01, 2.0D-01, -3.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.361118 3 Cl s 102 0.354583 4 Cl s
68 0.322301 3 Cl s 103 0.318247 4 Cl s
66 -0.244576 3 Cl s 41 0.239374 2 C s
101 -0.240292 4 Cl s 5 0.130171 1 S s
65 -0.121253 3 Cl s 100 -0.119059 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.343812D-01
MO Center= 7.3D-01, 2.9D-01, -9.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.436610 4 Cl s 67 0.432755 3 Cl s
68 0.408043 3 Cl s 103 -0.409304 4 Cl s
101 0.293162 4 Cl s 66 -0.290618 3 Cl s
100 0.145774 4 Cl s 65 -0.144544 3 Cl s
44 -0.092478 2 C pz 119 0.086676 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.583347D-01
MO Center= -1.1D+00, -4.5D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562947 1 S s 6 0.369665 1 S s
4 -0.322569 1 S s 3 -0.174414 1 S s
67 -0.165055 3 Cl s 68 -0.165050 3 Cl s
103 -0.160356 4 Cl s 102 -0.157553 4 Cl s
66 0.109750 3 Cl s 101 0.105179 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.522112D-01
MO Center= 9.9D-03, 3.1D-03, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.330254 2 C s 45 0.318232 2 C s
103 -0.243757 4 Cl s 68 -0.225951 3 Cl s
102 -0.207555 4 Cl s 5 -0.187658 1 S s
67 -0.180957 3 Cl s 115 -0.172399 4 Cl pz
80 0.162947 3 Cl pz 6 -0.156043 1 S s
Vector 21 Occ=2.000000D+00 E=-3.408983D-01
MO Center= -2.3D-01, -8.8D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.265539 3 Cl pz 18 -0.221666 1 S pz
71 -0.164940 3 Cl pz 113 0.154960 4 Cl px
134 0.153903 5 H s 44 -0.149679 2 C pz
6 -0.141704 1 S s 68 -0.139945 3 Cl s
78 -0.138790 3 Cl px 15 -0.128698 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.051130D-01
MO Center= 1.2D-01, 4.7D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.329124 4 Cl pz 16 0.220730 1 S px
78 -0.211651 3 Cl px 106 -0.205907 4 Cl pz
118 0.168059 4 Cl pz 42 -0.155401 2 C px
112 0.151333 4 Cl pz 44 -0.139380 2 C pz
69 0.134496 3 Cl px 81 -0.118582 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.656009D-01
MO Center= 4.4D-01, 1.7D-01, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.296734 3 Cl py 114 0.290163 4 Cl py
70 -0.183015 3 Cl py 105 -0.178955 4 Cl py
43 0.177286 2 C py 82 0.171043 3 Cl py
117 0.166087 4 Cl py 76 0.136194 3 Cl py
111 0.133067 4 Cl py 17 0.130092 1 S py
Vector 24 Occ=2.000000D+00 E=-2.549662D-01
MO Center= -7.2D-01, -2.9D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295512 1 S s 18 0.281299 1 S pz
80 0.250614 3 Cl pz 5 0.231834 1 S s
134 -0.194388 5 H s 113 0.190429 4 Cl px
15 0.165998 1 S pz 71 -0.156518 3 Cl pz
83 0.147276 3 Cl pz 4 -0.128355 1 S s
Vector 25 Occ=2.000000D+00 E=-2.048708D-01
MO Center= 8.2D-01, 3.2D-01, -1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.375539 4 Cl py 79 0.373417 3 Cl py
82 0.250044 3 Cl py 117 -0.249215 4 Cl py
105 0.230828 4 Cl py 70 -0.229584 3 Cl py
76 0.174619 3 Cl py 111 -0.175413 4 Cl py
78 -0.146023 3 Cl px 113 0.141913 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.984057D-01
MO Center= 3.0D-01, 1.1D-01, 6.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.371254 4 Cl px 116 0.262195 4 Cl px
104 -0.230131 4 Cl px 16 0.225579 1 S px
78 0.194666 3 Cl px 110 0.175435 4 Cl px
115 -0.165699 4 Cl pz 114 0.142424 4 Cl py
81 0.131239 3 Cl px 69 -0.123795 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.894478D-01
MO Center= 5.0D-01, 2.0D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.364010 3 Cl px 81 0.267562 3 Cl px
80 0.237640 3 Cl pz 115 0.237490 4 Cl pz
69 -0.221482 3 Cl px 83 0.172082 3 Cl pz
113 -0.171715 4 Cl px 75 0.168568 3 Cl px
118 0.161785 4 Cl pz 71 -0.149163 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.527037D-01
MO Center= -1.1D+00, -4.3D-01, 6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.460329 1 S py 20 0.276323 1 S py
14 0.229244 1 S py 16 -0.183701 1 S px
114 -0.174594 4 Cl py 79 -0.159615 3 Cl py
11 -0.157572 1 S py 117 -0.132539 4 Cl py
82 -0.123923 3 Cl py 19 -0.110010 1 S px
Vector 29 Occ=2.000000D+00 E= 1.750536D-02
MO Center= -1.9D-01, -7.1D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.544674 2 C py 47 0.458455 2 C py
43 0.328909 2 C py 24 -0.243588 1 S py
17 -0.227810 1 S py 20 -0.224329 1 S py
86 -0.224078 3 Cl py 39 0.214525 2 C py
50 -0.214586 2 C px 121 -0.202466 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.233675D-01
MO Center= -2.5D+00, -9.7D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.540996 1 S s 49 -6.483176 2 C s
136 -4.720350 5 H s 25 -1.920423 1 S pz
119 1.924823 4 Cl s 84 1.604052 3 Cl s
23 1.046354 1 S px 85 -0.569060 3 Cl px
122 -0.563430 4 Cl pz 50 0.548432 2 C px
Vector 31 Occ=0.000000D+00 E= 1.557951D-01
MO Center= 2.3D-01, 9.5D-02, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.839902 1 S s 84 -5.267329 3 Cl s
50 4.943184 2 C px 119 -3.312229 4 Cl s
23 2.566589 1 S px 87 -2.153483 3 Cl pz
49 1.942670 2 C s 51 1.924244 2 C py
122 1.788100 4 Cl pz 136 -1.336436 5 H s
Vector 32 Occ=0.000000D+00 E= 1.652353D-01
MO Center= -3.8D-01, -1.5D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.599389 4 Cl s 52 -2.956834 2 C pz
84 -2.784025 3 Cl s 49 -2.446223 2 C s
122 -1.976407 4 Cl pz 23 1.276169 1 S px
136 1.219774 5 H s 87 -1.133616 3 Cl pz
85 1.019478 3 Cl px 120 -1.003221 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.701975D-01
MO Center= -4.4D-01, -1.8D-01, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.219836 3 Cl s 52 4.991534 2 C pz
49 -4.965989 2 C s 119 -4.314451 4 Cl s
87 2.154012 3 Cl pz 23 1.820634 1 S px
136 1.531570 5 H s 85 -1.522118 3 Cl px
120 1.133724 4 Cl px 22 1.123825 1 S s
Vector 34 Occ=0.000000D+00 E= 1.839045D-01
MO Center= -1.0D+00, -3.8D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.868266 2 C s 22 6.255767 1 S s
52 -4.619307 2 C pz 119 4.201651 4 Cl s
84 -3.973472 3 Cl s 50 2.870519 2 C px
25 1.979695 1 S pz 23 1.701884 1 S px
120 -1.632156 4 Cl px 51 1.142157 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885184D-01
MO Center= -1.6D+00, -6.7D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.900730 1 S py 20 -1.060129 1 S py
51 -0.884545 2 C py 23 -0.776967 1 S px
86 0.569182 3 Cl py 121 0.476763 4 Cl py
19 0.412848 1 S px 50 0.347870 2 C px
82 -0.305959 3 Cl py 117 -0.259554 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.133542D-01
MO Center= 1.6D+00, 6.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.769229 4 Cl s 50 1.709130 2 C px
85 -1.164072 3 Cl px 22 1.152226 1 S s
122 0.988644 4 Cl pz 49 0.975445 2 C s
87 -0.819652 3 Cl pz 120 -0.770145 4 Cl px
45 0.740153 2 C s 51 0.663850 2 C py
Vector 37 Occ=0.000000D+00 E= 2.223943D-01
MO Center= 7.1D-01, 2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.319938 3 Cl py 121 1.154262 4 Cl py
24 -1.144745 1 S py 22 -0.984937 1 S s
51 -0.624761 2 C py 82 -0.606094 3 Cl py
117 -0.532290 4 Cl py 20 0.523914 1 S py
85 -0.447226 3 Cl px 120 -0.405730 4 Cl px
Vector 38 Occ=0.000000D+00 E= 2.236886D-01
MO Center= -7.4D-01, -2.8D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.529334 1 S s 50 7.867954 2 C px
119 -5.029715 4 Cl s 49 -4.909614 2 C s
136 -4.210741 5 H s 25 -3.329609 1 S pz
51 3.079778 2 C py 23 2.941415 1 S px
84 -2.823626 3 Cl s 52 1.285800 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.312965D-01
MO Center= 8.2D-01, 3.2D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.475992 4 Cl py 86 -1.266395 3 Cl py
117 -0.669296 4 Cl py 120 -0.589838 4 Cl px
82 0.575439 3 Cl py 85 0.477408 3 Cl px
22 0.326697 1 S s 116 0.271807 4 Cl px
81 -0.221175 3 Cl px 50 0.211912 2 C px
Vector 40 Occ=0.000000D+00 E= 2.470430D-01
MO Center= 1.1D-01, 3.9D-02, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.610050 1 S s 136 -4.224707 5 H s
50 2.600233 2 C px 85 -2.092109 3 Cl px
119 -1.800708 4 Cl s 87 -1.619496 3 Cl pz
52 1.583058 2 C pz 25 -1.415546 1 S pz
120 1.126296 4 Cl px 51 1.015731 2 C py
Vector 41 Occ=0.000000D+00 E= 2.505726D-01
MO Center= -9.2D-01, -3.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.914923 1 S s 136 -6.202976 5 H s
25 -4.296639 1 S pz 50 3.155090 2 C px
49 -1.858926 2 C s 120 -1.778509 4 Cl px
21 1.620673 1 S pz 19 1.301264 1 S px
84 -1.261794 3 Cl s 51 1.247795 2 C py
Vector 42 Occ=0.000000D+00 E= 2.652156D-01
MO Center= -4.9D-01, -2.0D-01, 5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.739160 2 C s 119 -6.356176 4 Cl s
84 -3.012841 3 Cl s 50 2.687603 2 C px
22 -2.391974 1 S s 122 2.270173 4 Cl pz
23 -1.881037 1 S px 52 1.887883 2 C pz
87 -1.700887 3 Cl pz 45 -1.639612 2 C s
Vector 43 Occ=0.000000D+00 E= 2.889028D-01
MO Center= -5.3D-01, -1.8D-01, -7.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.796389 2 C pz 84 10.461138 3 Cl s
119 -10.242227 4 Cl s 25 -1.915237 1 S pz
85 -1.802675 3 Cl px 120 1.637183 4 Cl px
22 1.579561 1 S s 49 -1.586088 2 C s
21 -1.016546 1 S pz 50 0.770429 2 C px
Vector 44 Occ=0.000000D+00 E= 2.948653D-01
MO Center= 1.7D-02, -6.1D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.358503 2 C py 50 -1.940932 2 C px
86 -1.740043 3 Cl py 121 -1.648388 4 Cl py
24 -1.297649 1 S py 49 -0.841826 2 C s
85 0.691596 3 Cl px 120 0.673583 4 Cl px
47 -0.615810 2 C py 23 0.606492 1 S px
Vector 45 Occ=0.000000D+00 E= 2.962229D-01
MO Center= -1.9D-01, 2.4D-04, -6.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.322750 2 C s 22 -6.917828 1 S s
84 -4.688326 3 Cl s 119 -3.717246 4 Cl s
50 2.786578 2 C px 23 -1.740656 1 S px
135 1.688258 5 H s 136 1.683452 5 H s
51 1.326625 2 C py 25 1.223443 1 S pz
Vector 46 Occ=0.000000D+00 E= 3.174447D-01
MO Center= -5.7D-01, -2.3D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.094193 2 C s 84 -6.815091 3 Cl s
22 -6.197840 1 S s 119 -4.120943 4 Cl s
136 2.224392 5 H s 25 1.687028 1 S pz
23 -1.643940 1 S px 52 -1.599930 2 C pz
85 1.539641 3 Cl px 87 -1.220519 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.249838D-01
MO Center= -5.9D-02, -2.0D-02, -4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.612789 1 S s 84 -3.567870 3 Cl s
50 3.149968 2 C px 119 -2.341214 4 Cl s
23 2.153912 1 S px 87 -1.565438 3 Cl pz
51 1.221315 2 C py 68 1.179232 3 Cl s
48 1.081586 2 C pz 83 1.013720 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.374356D-01
MO Center= -5.5D-02, -8.0D-03, 8.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.724533 2 C s 22 -22.691698 1 S s
50 -8.047911 2 C px 84 -5.153355 3 Cl s
23 -3.858921 1 S px 136 3.719706 5 H s
119 -3.433981 4 Cl s 51 -3.228764 2 C py
25 2.548589 1 S pz 85 2.017750 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.600188D-01
MO Center= 1.2D-01, 7.4D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.831181 1 S s 50 14.413059 2 C px
84 -13.572343 3 Cl s 119 -9.771439 4 Cl s
51 5.639765 2 C py 23 3.726309 1 S px
87 -3.467998 3 Cl pz 122 3.217861 4 Cl pz
49 2.512690 2 C s 52 -2.349441 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.917131D-01
MO Center= 5.7D-01, 2.7D-01, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -23.478299 4 Cl s 84 22.896278 3 Cl s
52 20.014203 2 C pz 87 4.375324 3 Cl pz
122 4.377387 4 Cl pz 120 3.992483 4 Cl px
85 -3.766490 3 Cl px 25 -1.788498 1 S pz
121 1.479366 4 Cl py 86 -1.442888 3 Cl py
Vector 51 Occ=0.000000D+00 E= 4.751741D-01
MO Center= -1.9D+00, -7.3D-01, 4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.233580 1 S s 21 2.665889 1 S pz
25 -2.619904 1 S pz 49 -2.354188 2 C s
136 -1.261824 5 H s 19 -0.911621 1 S px
23 0.895142 1 S px 6 -0.744785 1 S s
18 -0.692501 1 S pz 50 0.684338 2 C px
Vector 52 Occ=0.000000D+00 E= 5.018094D-01
MO Center= -1.7D+00, -6.8D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.501913 1 S py 24 -1.550279 1 S py
19 -1.011920 1 S px 17 -0.932107 1 S py
23 0.619625 1 S px 16 0.375599 1 S px
47 -0.308595 2 C py 82 0.165670 3 Cl py
117 0.144590 4 Cl py 121 0.134650 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.114770D-01
MO Center= -1.3D+00, -5.3D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.199085 1 S s 49 -8.973882 2 C s
50 4.957621 2 C px 136 -2.953702 5 H s
19 2.818086 1 S px 25 -2.212704 1 S pz
51 1.977755 2 C py 52 -1.350008 2 C pz
84 -1.247298 3 Cl s 135 -1.169860 5 H s
Vector 54 Occ=0.000000D+00 E= 5.408922D-01
MO Center= -3.1D-01, -1.3D-01, -2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -6.850738 4 Cl s 22 6.764082 1 S s
52 5.276861 2 C pz 50 4.545824 2 C px
84 2.250576 3 Cl s 25 -1.852280 1 S pz
136 -1.782371 5 H s 51 1.763857 2 C py
19 1.452373 1 S px 49 -1.440605 2 C s
Vector 55 Occ=0.000000D+00 E= 5.540979D-01
MO Center= -1.2D+00, -4.6D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.811691 4 Cl s 52 -0.646192 2 C pz
32 0.565850 1 S d -1 84 -0.422477 3 Cl s
141 -0.315909 5 H py 49 -0.296792 2 C s
34 0.201753 1 S d 1 59 0.199397 2 C d -1
121 -0.175678 4 Cl py 50 -0.170671 2 C px
Vector 56 Occ=0.000000D+00 E= 5.862546D-01
MO Center= 8.1D-01, 3.1D-01, -2.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.944673 1 S s 45 -2.491316 2 C s
19 1.408645 1 S px 83 1.315757 3 Cl pz
118 -1.255597 4 Cl pz 136 -1.225603 5 H s
81 -1.067903 3 Cl px 49 -1.027195 2 C s
116 -0.990250 4 Cl px 25 -0.917961 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.985338D-01
MO Center= -2.8D-01, -1.1D-01, 3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.623447 3 Cl s 82 0.526947 3 Cl py
117 0.521381 4 Cl py 49 -0.512984 2 C s
31 0.363161 1 S d -2 52 0.340195 2 C pz
135 -0.330716 5 H s 35 -0.326085 1 S d 2
86 -0.297733 3 Cl py 129 0.282198 4 Cl d -1
Vector 58 Occ=0.000000D+00 E= 6.088464D-01
MO Center= -1.4D+00, -5.5D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.454009 3 Cl s 49 -5.988468 2 C s
50 -5.385312 2 C px 135 -4.232861 5 H s
22 -4.050636 1 S s 21 -3.141742 1 S pz
119 3.145138 4 Cl s 52 2.660930 2 C pz
51 -2.106446 2 C py 136 2.087529 5 H s
Vector 59 Occ=0.000000D+00 E= 6.256349D-01
MO Center= 7.5D-01, 3.1D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.055511 3 Cl pz 119 -1.923731 4 Cl s
52 1.612141 2 C pz 84 1.488205 3 Cl s
85 -1.342734 3 Cl px 81 1.216414 3 Cl px
136 -1.091764 5 H s 87 -1.011781 3 Cl pz
46 -0.995649 2 C px 22 0.852544 1 S s
Vector 60 Occ=0.000000D+00 E= 6.281244D-01
MO Center= 6.5D-01, 2.5D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.247454 3 Cl py 117 -0.940386 4 Cl py
86 -0.883683 3 Cl py 121 0.661751 4 Cl py
79 -0.517977 3 Cl py 116 0.429808 4 Cl px
114 0.367447 4 Cl py 81 -0.351245 3 Cl px
120 -0.295788 4 Cl px 129 -0.266854 4 Cl d -1
Vector 61 Occ=0.000000D+00 E= 6.299035D-01
MO Center= 6.2D-01, 2.3D-01, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.356807 4 Cl s 22 2.237766 1 S s
118 2.154724 4 Cl pz 52 1.369099 2 C pz
50 1.237593 2 C px 46 1.153190 2 C px
120 1.153229 4 Cl px 116 -1.025275 4 Cl px
49 -0.969154 2 C s 84 0.808762 3 Cl s
Vector 62 Occ=0.000000D+00 E= 6.380497D-01
MO Center= 9.5D-01, 3.8D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.464043 4 Cl py 82 1.290447 3 Cl py
121 -0.936792 4 Cl py 86 -0.803240 3 Cl py
114 -0.691141 4 Cl py 79 -0.622618 3 Cl py
116 -0.554667 4 Cl px 81 -0.492509 3 Cl px
20 -0.459382 1 S py 24 0.378028 1 S py
Vector 63 Occ=0.000000D+00 E= 6.628747D-01
MO Center= 9.9D-01, 3.9D-01, 6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.063281 3 Cl s 119 -5.333900 4 Cl s
52 4.485636 2 C pz 48 2.400962 2 C pz
116 1.795663 4 Cl px 81 -1.526373 3 Cl px
118 1.389108 4 Cl pz 83 1.138455 3 Cl pz
87 0.980487 3 Cl pz 103 -0.978238 4 Cl s
Vector 64 Occ=0.000000D+00 E= 6.782049D-01
MO Center= 2.2D-01, 8.6D-02, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.388977 2 C s 84 -3.759872 3 Cl s
22 -2.658548 1 S s 119 -2.635668 4 Cl s
46 1.906748 2 C px 19 1.172373 1 S px
23 -1.162098 1 S px 83 -1.129396 3 Cl pz
81 0.903364 3 Cl px 116 0.766672 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.859752D-01
MO Center= 4.3D-01, 1.7D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.922952 3 Cl py 117 -0.901616 4 Cl py
86 -0.557348 3 Cl py 121 0.537601 4 Cl py
79 -0.482663 3 Cl py 114 0.470712 4 Cl py
81 -0.362093 3 Cl px 93 -0.342504 3 Cl d -2
116 0.324084 4 Cl px 97 0.312321 3 Cl d 2
Vector 66 Occ=0.000000D+00 E= 7.081902D-01
MO Center= 3.3D-01, 1.3D-01, -5.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.445714 2 C s 22 7.328373 1 S s
50 2.236043 2 C px 119 2.017236 4 Cl s
136 -1.837827 5 H s 19 1.290928 1 S px
25 -1.220213 1 S pz 52 -1.145109 2 C pz
21 0.966753 1 S pz 23 0.929065 1 S px
Vector 67 Occ=0.000000D+00 E= 7.193368D-01
MO Center= 6.3D-02, 2.3D-02, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.586335 1 S py 117 -0.561125 4 Cl py
121 0.374153 4 Cl py 128 0.374177 4 Cl d -2
51 -0.368683 2 C py 82 -0.357755 3 Cl py
31 0.347257 1 S d -2 93 0.340611 3 Cl d -2
35 -0.331745 1 S d 2 132 -0.332600 4 Cl d 2
Vector 68 Occ=0.000000D+00 E= 7.308977D-01
MO Center= 8.6D-01, 3.3D-01, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.716095 3 Cl py 117 -0.699283 4 Cl py
129 0.466168 4 Cl d -1 94 0.445364 3 Cl d -1
79 -0.366794 3 Cl py 86 -0.366328 3 Cl py
114 0.358673 4 Cl py 121 0.347077 4 Cl py
81 -0.274999 3 Cl px 116 0.265674 4 Cl px
Vector 69 Occ=0.000000D+00 E= 7.430533D-01
MO Center= 5.6D-01, 2.2D-01, 6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.738404 3 Cl s 119 -4.057694 4 Cl s
52 2.993490 2 C pz 48 1.938942 2 C pz
49 -1.557772 2 C s 22 1.507544 1 S s
83 1.063090 3 Cl pz 118 0.893810 4 Cl pz
87 0.771223 3 Cl pz 122 0.693243 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.739957D-01
MO Center= 1.7D-01, 7.2D-02, -5.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.398023 2 C py 47 -0.995496 2 C py
43 0.761403 2 C py 24 -0.542163 1 S py
50 -0.523544 2 C px 86 -0.450284 3 Cl py
121 -0.433483 4 Cl py 46 0.390788 2 C px
42 -0.299755 2 C px 23 0.237761 1 S px
Vector 71 Occ=0.000000D+00 E= 7.993609D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.513853 1 S s 136 1.986524 5 H s
135 -1.965274 5 H s 49 -1.534613 2 C s
5 -1.468117 1 S s 50 1.171116 2 C px
25 0.867813 1 S pz 21 -0.820652 1 S pz
46 0.763057 2 C px 22 -0.619297 1 S s
Vector 72 Occ=0.000000D+00 E= 8.442284D-01
MO Center= 1.9D-01, 7.5D-02, 5.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.467865 3 Cl s 119 -2.343608 4 Cl s
52 2.275157 2 C pz 21 -1.230391 1 S pz
48 1.190979 2 C pz 83 1.089016 3 Cl pz
120 0.993689 4 Cl px 85 -0.979483 3 Cl px
118 0.941729 4 Cl pz 116 -0.655322 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.251638D-01
MO Center= -7.8D-01, -3.0D-01, -4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.583762 3 Cl s 52 4.248063 2 C pz
119 -2.591487 4 Cl s 6 -2.182789 1 S s
50 -1.987553 2 C px 49 -1.635032 2 C s
87 1.434757 3 Cl pz 25 -1.421399 1 S pz
46 -1.276735 2 C px 134 1.268945 5 H s
Vector 74 Occ=0.000000D+00 E= 9.484167D-01
MO Center= 2.8D-01, 1.1D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.903218 4 Cl s 22 5.563675 1 S s
45 3.835310 2 C s 50 3.766305 2 C px
6 -2.210273 1 S s 23 1.944350 1 S px
84 -1.836377 3 Cl s 51 1.429822 2 C py
52 1.338207 2 C pz 122 1.141350 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.745503D-01
MO Center= -1.4D-01, -4.2D-02, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.047344 2 C py 51 -1.307615 2 C py
46 -0.837366 2 C px 82 -0.773594 3 Cl py
117 -0.683263 4 Cl py 86 0.649490 3 Cl py
24 0.582980 1 S py 43 -0.575223 2 C py
121 0.571272 4 Cl py 20 -0.475813 1 S py
Vector 76 Occ=0.000000D+00 E= 9.821648D-01
MO Center= -3.3D-01, -1.2D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.061425 4 Cl s 52 -5.572608 2 C pz
84 -5.193846 3 Cl s 6 -2.748253 1 S s
50 -2.177786 2 C px 122 -1.622912 4 Cl pz
46 -1.548606 2 C px 48 -1.424911 2 C pz
22 -1.258163 1 S s 134 1.167572 5 H s
Vector 77 Occ=0.000000D+00 E= 1.033376D+00
MO Center= -9.3D-01, -3.6D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.761258 3 Cl s 22 -5.189267 1 S s
50 -4.676858 2 C px 6 -3.306210 1 S s
52 1.904800 2 C pz 51 -1.845702 2 C py
119 1.665077 4 Cl s 87 1.638049 3 Cl pz
48 1.602942 2 C pz 19 -1.328783 1 S px
Vector 78 Occ=0.000000D+00 E= 1.045784D+00
MO Center= -1.6D+00, -6.1D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.144295 5 H py 32 0.718525 1 S d -1
47 0.676660 2 C py 20 -0.615992 1 S py
22 0.554461 1 S s 84 -0.455780 3 Cl s
50 0.424123 2 C px 140 -0.420957 5 H px
24 0.387430 1 S py 117 -0.350097 4 Cl py
Vector 79 Occ=0.000000D+00 E= 1.065366D+00
MO Center= -1.3D-01, -7.3D-02, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.213951 2 C s 22 -7.425957 1 S s
45 -3.342105 2 C s 119 -2.584458 4 Cl s
50 -2.372189 2 C px 23 -1.919156 1 S px
41 1.813640 2 C s 6 1.675700 1 S s
52 1.132078 2 C pz 136 1.093532 5 H s
Vector 80 Occ=0.000000D+00 E= 1.070607D+00
MO Center= -1.4D-01, -4.8D-02, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.828047 2 C pz 84 -2.254852 3 Cl s
52 -2.229670 2 C pz 68 2.013793 3 Cl s
6 1.623589 1 S s 103 -1.604794 4 Cl s
25 1.134112 1 S pz 21 -1.119848 1 S pz
119 1.111318 4 Cl s 44 -0.828774 2 C pz
Vector 81 Occ=0.000000D+00 E= 1.081626D+00
MO Center= 4.2D-01, 1.8D-01, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.273089 2 C px 22 -2.323148 1 S s
6 2.277498 1 S s 50 -2.110803 2 C px
47 1.677030 2 C py 119 1.637449 4 Cl s
103 -1.424782 4 Cl s 16 1.308656 1 S px
52 -0.852387 2 C pz 51 -0.826330 2 C py
Vector 82 Occ=0.000000D+00 E= 1.107872D+00
MO Center= -1.3D+00, -5.1D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.455627 2 C s 6 -3.704534 1 S s
22 -2.997544 1 S s 84 -2.992786 3 Cl s
45 2.375943 2 C s 19 -1.761980 1 S px
52 -1.443309 2 C pz 50 -1.220274 2 C px
5 1.052501 1 S s 46 -1.046327 2 C px
Vector 83 Occ=0.000000D+00 E= 1.256009D+00
MO Center= 2.3D-03, 2.7D-04, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.928962 2 C d -2 62 -0.870694 2 C d 2
129 0.491205 4 Cl d -1 31 0.440767 1 S d -2
35 -0.413019 1 S d 2 117 -0.388909 4 Cl py
20 0.370112 1 S py 59 0.351425 2 C d -1
94 -0.234298 3 Cl d -1 17 0.206678 1 S py
Vector 84 Occ=0.000000D+00 E= 1.273422D+00
MO Center= 8.2D-02, 3.0D-02, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.172258 2 C d -1 94 0.516931 3 Cl d -1
82 0.469848 3 Cl py 61 0.463264 2 C d 1
117 -0.306964 4 Cl py 58 -0.301098 2 C d -2
128 0.280062 4 Cl d -2 62 0.275051 2 C d 2
129 0.270690 4 Cl d -1 93 -0.266579 3 Cl d -2
Vector 85 Occ=0.000000D+00 E= 1.318835D+00
MO Center= 9.0D-02, 3.3D-02, 7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.243312 1 S s 6 -2.774720 1 S s
46 -2.542325 2 C px 103 2.471307 4 Cl s
119 -2.402298 4 Cl s 84 -2.324024 3 Cl s
50 2.084941 2 C px 68 1.918484 3 Cl s
102 -1.723922 4 Cl s 45 1.462567 2 C s
Vector 86 Occ=0.000000D+00 E= 1.386598D+00
MO Center= 8.5D-01, 3.3D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.121775 3 Cl s 119 -4.568384 4 Cl s
68 -4.428797 3 Cl s 103 3.765458 4 Cl s
52 3.639727 2 C pz 48 -3.065469 2 C pz
67 2.228558 3 Cl s 102 -1.870977 4 Cl s
87 1.605681 3 Cl pz 83 -1.412961 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.499608D+00
MO Center= 2.7D-01, 1.1D-01, 7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.459787 2 C s 49 -4.815139 2 C s
103 -4.622785 4 Cl s 119 2.924855 4 Cl s
68 -1.987108 3 Cl s 84 1.902572 3 Cl s
6 -1.852112 1 S s 118 1.649356 4 Cl pz
48 1.565577 2 C pz 41 -1.403128 2 C s
Vector 88 Occ=0.000000D+00 E= 1.512418D+00
MO Center= -1.3D+00, -5.1D-01, -8.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.620491 1 S s 142 -2.409738 5 H pz
135 -2.291127 5 H s 18 -2.267773 1 S pz
134 -2.079740 5 H s 22 -1.913427 1 S s
45 -1.765819 2 C s 68 1.676278 3 Cl s
48 1.233430 2 C pz 33 1.206426 1 S d 0
Vector 89 Occ=0.000000D+00 E= 1.540327D+00
MO Center= 6.0D-02, 3.0D-02, 3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.507199 2 C px 60 2.133813 2 C d 0
68 -2.143025 3 Cl s 16 1.775861 1 S px
22 -1.519381 1 S s 6 1.201984 1 S s
49 1.183368 2 C s 50 -1.139308 2 C px
47 0.984729 2 C py 103 -0.974902 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.560868D+00
MO Center= -4.3D-01, -1.6D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.318270 2 C s 45 4.186402 2 C s
68 -2.810422 3 Cl s 84 1.936053 3 Cl s
48 -1.791296 2 C pz 119 1.785699 4 Cl s
61 1.700265 2 C d 1 134 -1.538180 5 H s
142 -1.540260 5 H pz 18 -1.512711 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.895195D+00
MO Center= -1.6D+00, -6.3D-01, 9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.909597 1 S py 14 -1.682515 1 S py
20 -1.188515 1 S py 16 -0.754690 1 S px
13 0.666327 1 S px 24 0.574921 1 S py
19 0.467648 1 S px 11 0.388480 1 S py
23 -0.234677 1 S px 51 0.217482 2 C py
Vector 92 Occ=0.000000D+00 E= 2.030514D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.416830 1 S pz 6 -2.066073 1 S s
134 1.830473 5 H s 15 -1.820443 1 S pz
84 1.645376 3 Cl s 21 -1.292688 1 S pz
52 0.959584 2 C pz 45 0.891640 2 C s
142 0.884091 5 H pz 49 -0.863621 2 C s
Vector 93 Occ=0.000000D+00 E= 2.156095D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.189194 1 S s 49 -3.711723 2 C s
16 -3.160516 1 S px 50 2.894844 2 C px
45 2.553169 2 C s 6 -2.162017 1 S s
46 -1.823005 2 C px 13 1.667197 1 S px
136 -1.672002 5 H s 25 -1.311198 1 S pz
Vector 94 Occ=0.000000D+00 E= 2.385130D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.943183 1 S d -1 32 -0.692817 1 S d -1
114 0.529836 4 Cl py 111 -0.522354 4 Cl py
79 -0.402026 3 Cl py 76 0.394475 3 Cl py
29 0.373557 1 S d 1 117 -0.321473 4 Cl py
34 -0.273458 1 S d 1 82 0.255997 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.404760D+00
MO Center= -1.4D+00, -5.4D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.931464 1 S s 134 -0.797660 5 H s
28 -0.786077 1 S d 0 33 0.787368 1 S d 0
45 -0.554403 2 C s 110 -0.448549 4 Cl px
21 -0.440258 1 S pz 29 0.415118 1 S d 1
30 -0.398860 1 S d 2 113 0.398798 4 Cl px
Vector 96 Occ=0.000000D+00 E= 2.447150D+00
MO Center= -1.4D+00, -5.7D-01, 4.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.774989 1 S d -2 30 -0.726254 1 S d 2
31 -0.644507 1 S d -2 35 0.604975 1 S d 2
79 0.371936 3 Cl py 76 -0.340069 3 Cl py
47 0.319868 2 C py 82 -0.251471 3 Cl py
58 -0.239534 2 C d -2 62 0.224208 2 C d 2
Vector 97 Occ=0.000000D+00 E= 2.456184D+00
MO Center= 6.5D-01, 2.6D-01, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.377186 3 Cl py 76 1.307327 3 Cl py
114 -1.221000 4 Cl py 111 1.161213 4 Cl py
82 0.758746 3 Cl py 117 0.672804 4 Cl py
78 0.525883 3 Cl px 70 -0.520581 3 Cl py
75 -0.499354 3 Cl px 113 0.465381 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.470498D+00
MO Center= 2.4D-01, 9.3D-02, 5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.239012 3 Cl s 78 1.062219 3 Cl px
75 -1.014034 3 Cl px 113 -0.973005 4 Cl px
110 0.932729 4 Cl px 22 -0.798168 1 S s
81 -0.798905 3 Cl px 115 0.737972 4 Cl pz
116 0.671090 4 Cl px 112 -0.661978 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.495462D+00
MO Center= 5.9D-01, 2.3D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.363768 4 Cl py 111 1.252228 4 Cl py
79 1.217242 3 Cl py 76 -1.116098 3 Cl py
117 0.766988 4 Cl py 82 -0.685039 3 Cl py
113 0.517996 4 Cl px 105 -0.492279 4 Cl py
78 -0.482556 3 Cl px 110 -0.476830 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523161D+00
MO Center= 3.0D-01, 1.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.398392 5 H s 49 1.296621 2 C s
78 -1.173198 3 Cl px 113 -1.127778 4 Cl px
22 -1.066188 1 S s 75 1.011452 3 Cl px
110 0.951183 4 Cl px 16 -0.939304 1 S px
33 0.899587 1 S d 0 46 -0.859164 2 C px
Vector 101 Occ=0.000000D+00 E= 2.547384D+00
MO Center= 1.7D-01, 6.5D-02, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.513481 3 Cl s 52 2.236590 2 C pz
119 -1.892762 4 Cl s 80 -1.430908 3 Cl pz
77 1.122136 3 Cl pz 115 -0.977348 4 Cl pz
112 0.740651 4 Cl pz 83 0.674328 3 Cl pz
68 -0.594517 3 Cl s 6 0.587450 1 S s
Vector 102 Occ=0.000000D+00 E= 2.551820D+00
MO Center= -7.3D-02, -3.0D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.365727 4 Cl s 22 1.261091 1 S s
49 -1.230882 2 C s 134 -1.209585 5 H s
52 1.120000 2 C pz 115 -1.125521 4 Cl pz
16 -1.028994 1 S px 45 0.958683 2 C s
84 0.960930 3 Cl s 50 0.942813 2 C px
Vector 103 Occ=0.000000D+00 E= 2.598777D+00
MO Center= 7.6D-01, 3.0D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.523017 3 Cl d -1 88 0.511041 3 Cl d -2
92 -0.458905 3 Cl d 2 124 0.417287 4 Cl d -1
114 -0.396153 4 Cl py 111 0.347901 4 Cl py
93 -0.331768 3 Cl d -2 94 -0.328628 3 Cl d -1
123 -0.305967 4 Cl d -2 97 0.298465 3 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.601677D+00
MO Center= 8.6D-01, 3.3D-01, 4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.587496 4 Cl d -2 127 -0.520504 4 Cl d 2
88 0.402001 3 Cl d -2 92 -0.395412 3 Cl d 2
124 -0.387948 4 Cl d -1 128 -0.377853 4 Cl d -2
79 -0.358146 3 Cl py 132 0.333085 4 Cl d 2
76 0.313606 3 Cl py 129 0.266884 4 Cl d -1
Vector 105 Occ=0.000000D+00 E= 2.611903D+00
MO Center= 7.2D-02, 2.9D-02, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.726109 2 C s 22 -1.249815 1 S s
84 -1.072666 3 Cl s 18 0.899143 1 S pz
6 -0.697021 1 S s 80 0.589964 3 Cl pz
52 -0.581219 2 C pz 34 -0.571279 1 S d 1
61 -0.567075 2 C d 1 115 0.527727 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.634417D+00
MO Center= 5.8D-01, 2.3D-01, -8.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.896716 4 Cl s 49 -1.408912 2 C s
52 -1.366968 2 C pz 22 1.111140 1 S s
84 -1.063106 3 Cl s 115 0.783445 4 Cl pz
134 0.744170 5 H s 78 -0.671111 3 Cl px
92 0.639684 3 Cl d 2 88 0.590590 3 Cl d -2
Vector 107 Occ=0.000000D+00 E= 2.664617D+00
MO Center= 3.0D-01, 1.2D-01, 3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.284658 3 Cl s 52 1.744302 2 C pz
49 -1.500000 2 C s 119 -1.486071 4 Cl s
22 1.339059 1 S s 25 -0.795157 1 S pz
48 -0.782492 2 C pz 134 0.771215 5 H s
80 -0.737343 3 Cl pz 113 -0.702187 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.696325D+00
MO Center= 8.0D-01, 3.1D-01, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.561012 4 Cl d -1 89 0.548241 3 Cl d -1
129 -0.484187 4 Cl d -1 94 -0.474171 3 Cl d -1
59 -0.415440 2 C d -1 123 0.395139 4 Cl d -2
88 -0.369727 3 Cl d -2 127 -0.341153 4 Cl d 2
92 0.338439 3 Cl d 2 128 -0.333808 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.701988D+00
MO Center= 7.3D-01, 2.8D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.797795 2 C s 119 -2.304408 4 Cl s
84 -2.129587 3 Cl s 6 1.230911 1 S s
45 -1.226470 2 C s 50 1.036459 2 C px
16 0.968895 1 S px 80 0.858385 3 Cl pz
115 -0.841251 4 Cl pz 113 -0.711414 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.735714D+00
MO Center= 7.8D-01, 3.1D-01, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.676438 3 Cl d -1 124 -0.660939 4 Cl d -1
47 0.631231 2 C py 94 -0.581101 3 Cl d -1
129 0.564049 4 Cl d -1 91 0.263578 3 Cl d 1
46 -0.256656 2 C px 123 -0.249047 4 Cl d -2
126 -0.250290 4 Cl d 1 117 -0.240623 4 Cl py
Vector 111 Occ=0.000000D+00 E= 2.765726D+00
MO Center= 6.2D-01, 2.4D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.387404 5 H s 84 1.331229 3 Cl s
18 1.056404 1 S pz 6 -0.959500 1 S s
52 0.789418 2 C pz 125 0.792146 4 Cl d 0
130 -0.770275 4 Cl d 0 119 -0.693713 4 Cl s
90 -0.684469 3 Cl d 0 95 0.666452 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.804610D+00
MO Center= -1.2D+00, -4.8D-01, -9.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.266190 5 H s 119 2.253812 4 Cl s
49 -1.685061 2 C s 6 -1.564752 1 S s
133 -1.461395 5 H s 135 -1.318284 5 H s
18 1.166726 1 S pz 50 -0.998843 2 C px
142 0.994794 5 H pz 52 -0.950798 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.896226D+00
MO Center= 2.0D-01, 8.0D-02, 5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.206433 1 S s 46 2.452474 2 C px
45 -2.182178 2 C s 16 1.720861 1 S px
47 0.975350 2 C py 49 0.832469 2 C s
19 0.824789 1 S px 13 -0.735650 1 S px
17 0.676869 1 S py 113 -0.622134 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.947088D+00
MO Center= 3.4D-01, 1.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.776395 2 C pz 84 2.223481 3 Cl s
119 -1.949271 4 Cl s 68 1.802032 3 Cl s
103 -1.788104 4 Cl s 52 1.400350 2 C pz
18 -0.948765 1 S pz 6 0.936959 1 S s
134 -0.912376 5 H s 80 0.853571 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.036364D+00
MO Center= 3.1D-02, 1.7D-02, -1.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.534217 2 C py 39 -1.231265 2 C py
47 -0.985813 2 C py 51 0.783263 2 C py
42 -0.606793 2 C px 38 0.490109 2 C px
46 0.413084 2 C px 86 -0.342574 3 Cl py
24 -0.338016 1 S py 121 -0.330660 4 Cl py
Vector 116 Occ=0.000000D+00 E= 3.107640D+00
MO Center= 3.9D-01, 1.6D-01, -1.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.522899 2 C s 49 -2.491084 2 C s
68 -2.291771 3 Cl s 103 -2.270906 4 Cl s
22 1.878838 1 S s 80 -1.534862 3 Cl pz
115 1.418519 4 Cl pz 6 -1.408664 1 S s
16 -1.392091 1 S px 77 0.931262 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.475368D+00
MO Center= -2.4D-02, -3.4D-03, -8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.028675 2 C px 68 -2.032261 3 Cl s
45 1.574079 2 C s 80 -1.459402 3 Cl pz
49 -1.383820 2 C s 38 -1.186267 2 C px
103 -1.133815 4 Cl s 16 1.063274 1 S px
60 1.033359 2 C d 0 6 0.901312 1 S s
Vector 118 Occ=0.000000D+00 E= 3.548954D+00
MO Center= 1.3D-01, 5.5D-02, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.286270 2 C pz 103 -2.203483 4 Cl s
115 1.622407 4 Cl pz 68 1.536342 3 Cl s
40 -1.311050 2 C pz 48 1.180036 2 C pz
61 -1.131555 2 C d 1 80 1.133844 3 Cl pz
113 0.933818 4 Cl px 119 0.901427 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.572797D+00
MO Center= -1.3D-02, -6.3D-04, -3.0D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.951449 2 C d -1 59 -0.669237 2 C d -1
53 0.397621 2 C d -2 57 -0.373450 2 C d 2
56 0.369094 2 C d 1 58 -0.275478 2 C d -2
62 0.261160 2 C d 2 61 -0.233701 2 C d 1
117 0.212462 4 Cl py 32 0.143635 1 S d -1
Vector 120 Occ=0.000000D+00 E= 3.583813D+00
MO Center= 3.2D-02, 1.8D-02, 2.3D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.746620 2 C d -2 57 -0.704833 2 C d 2
58 -0.535948 2 C d -2 54 -0.509273 2 C d -1
62 0.501021 2 C d 2 59 0.364748 2 C d -1
56 -0.206160 2 C d 1 82 0.179753 3 Cl py
94 0.174917 3 Cl d -1 17 -0.149514 1 S py
Vector 121 Occ=0.000000D+00 E= 3.611269D+00
MO Center= -5.9D-03, 3.8D-03, -6.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.077632 2 C s 22 1.942475 1 S s
50 0.750698 2 C px 57 0.722754 2 C d 2
53 0.684407 2 C d -2 55 0.497527 2 C d 0
62 -0.464207 2 C d 2 58 -0.441943 2 C d -2
23 0.424532 1 S px 80 -0.409543 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.837778D+00
MO Center= -2.1D-01, -7.9D-02, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.128946 3 Cl s 61 -1.096396 2 C d 1
56 1.036611 2 C d 1 49 0.891069 2 C s
18 0.766274 1 S pz 52 -0.536352 2 C pz
59 0.431016 2 C d -1 54 -0.405291 2 C d -1
137 -0.390375 5 H px 140 0.336039 5 H px
Vector 123 Occ=0.000000D+00 E= 3.845253D+00
MO Center= 5.4D-02, 2.9D-02, -5.8D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.305825 2 C d 0 22 1.283851 1 S s
55 1.078379 2 C d 0 6 -0.826895 1 S s
45 0.772764 2 C s 49 -0.711159 2 C s
62 0.635060 2 C d 2 46 -0.592034 2 C px
58 0.588177 2 C d -2 16 -0.571763 1 S px
Vector 124 Occ=0.000000D+00 E= 3.911843D+00
MO Center= -1.8D+00, -7.2D-01, -1.2D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.153974 5 H py 141 -0.753043 5 H py
137 -0.461505 5 H px 140 0.301188 5 H px
20 0.242957 1 S py 32 -0.133631 1 S d -1
19 -0.095851 1 S px 24 -0.087700 1 S py
54 0.086221 2 C d -1 59 -0.076891 2 C d -1
Vector 125 Occ=0.000000D+00 E= 4.002722D+00
MO Center= -1.8D+00, -7.1D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.433965 1 S s 142 -1.058380 5 H pz
139 0.999682 5 H pz 119 -0.821807 4 Cl s
135 -0.804793 5 H s 52 0.795666 2 C pz
18 -0.716115 1 S pz 84 0.704156 3 Cl s
137 -0.705570 5 H px 136 0.537491 5 H s
Vector 126 Occ=0.000000D+00 E= 4.120559D+00
MO Center= -1.6D+00, -6.2D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.016973 4 Cl s 49 -1.819143 2 C s
135 -1.083914 5 H s 142 -0.934212 5 H pz
6 0.919152 1 S s 52 -0.893831 2 C pz
137 0.847270 5 H px 139 0.807950 5 H pz
140 -0.697216 5 H px 61 -0.630009 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.278618D+00
MO Center= -1.6D+00, -6.3D-01, 8.3D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.021417 1 S s 3 -2.562415 1 S s
5 -1.894008 1 S s 50 1.034851 2 C px
6 0.912251 1 S s 22 0.830082 1 S s
84 -0.679033 3 Cl s 2 0.456280 1 S s
18 0.441864 1 S pz 134 0.436179 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012040D+01
MO Center= 8.3D-01, 3.3D-01, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.263017 3 Cl s 101 2.240950 4 Cl s
49 2.073650 2 C s 65 -1.903204 3 Cl s
100 -1.884884 4 Cl s 84 -1.843113 3 Cl s
119 -1.564236 4 Cl s 67 -1.474967 3 Cl s
102 -1.461043 4 Cl s 68 1.377633 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018676D+01
MO Center= 8.4D-01, 3.3D-01, -2.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.277848 4 Cl s 66 2.256438 3 Cl s
119 2.149369 4 Cl s 84 -2.138237 3 Cl s
100 1.908051 4 Cl s 65 -1.889926 3 Cl s
52 -1.579444 2 C pz 102 1.476768 4 Cl s
67 -1.462310 3 Cl s 103 -1.261357 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767326D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.279415 1 S py 8 -1.127516 1 S py
14 -0.879716 1 S py 17 0.551363 1 S py
10 -0.506055 1 S px 7 0.445974 1 S px
13 0.347924 1 S px 20 -0.317540 1 S py
16 -0.217724 1 S px 24 0.160214 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783201D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386392 1 S pz 9 -1.208281 1 S pz
15 -1.030427 1 S pz 18 0.975964 1 S pz
6 -0.487119 1 S s 22 -0.410937 1 S s
134 0.407855 5 H s 21 -0.349625 1 S pz
50 -0.309859 2 C px 84 0.275604 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.797823D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.743914 1 S s 10 -1.306450 1 S px
49 -1.272079 2 C s 7 1.125738 1 S px
16 -1.124318 1 S px 13 1.050520 1 S px
45 0.987503 2 C s 6 -0.935676 1 S s
50 0.734362 2 C px 46 -0.641996 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371132D+01
MO Center= 1.6D-02, 1.3D-02, 6.7D-04, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174539 2 C s 36 2.020050 2 C s
49 1.073389 2 C s 22 -1.033053 1 S s
45 -0.693619 2 C s 41 0.550994 2 C s
50 -0.429852 2 C px 23 -0.313610 1 S px
74 0.180087 3 Cl pz 109 -0.179640 4 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609709D+01
MO Center= 8.4D-01, 3.3D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.335803 3 Cl py 70 2.311457 3 Cl py
108 2.202572 4 Cl py 105 2.179570 4 Cl py
76 -1.637800 3 Cl py 111 -1.544085 4 Cl py
72 -0.899654 3 Cl px 69 -0.890276 3 Cl px
79 0.848362 3 Cl py 107 -0.845250 4 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614333D+01
MO Center= 8.3D-01, 3.3D-01, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.317327 4 Cl py 105 -2.294151 4 Cl py
73 2.180594 3 Cl py 70 2.158835 3 Cl py
111 1.631141 4 Cl py 76 -1.535254 3 Cl py
107 0.952611 4 Cl px 104 0.943081 4 Cl px
72 -0.908672 3 Cl px 69 -0.899602 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620362D+01
MO Center= 8.3D-01, 3.2D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.808103 4 Cl px 104 -1.790799 4 Cl px
72 1.759119 3 Cl px 69 1.742355 3 Cl px
109 1.545871 4 Cl pz 106 1.531633 4 Cl pz
74 1.405838 3 Cl pz 71 1.392911 3 Cl pz
110 1.274416 4 Cl px 75 -1.240807 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633844D+01
MO Center= 8.5D-01, 3.3D-01, -9.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.109211 3 Cl px 69 2.092156 3 Cl px
107 1.970423 4 Cl px 104 1.954495 4 Cl px
75 -1.511016 3 Cl px 110 -1.411974 4 Cl px
74 1.098312 3 Cl pz 109 -1.102298 4 Cl pz
71 1.089066 3 Cl pz 106 -1.093039 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.709617D+01
MO Center= 8.1D-01, 3.2D-01, 8.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.001795 3 Cl pz 74 2.003176 3 Cl pz
106 1.976697 4 Cl pz 109 1.978102 4 Cl pz
77 -1.536042 3 Cl pz 112 -1.516494 4 Cl pz
104 1.454817 4 Cl px 107 1.456229 4 Cl px
69 -1.360152 3 Cl px 72 -1.361448 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.752880D+01
MO Center= 8.2D-01, 3.2D-01, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.290890 3 Cl pz 74 2.284897 3 Cl pz
106 -2.211967 4 Cl pz 109 -2.206261 4 Cl pz
49 1.962432 2 C s 77 -1.790008 3 Cl pz
45 -1.773345 2 C s 112 1.727012 4 Cl pz
80 1.312034 3 Cl pz 115 -1.256345 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895766D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880783 1 S s 1 -1.538818 1 S s
3 -1.366032 1 S s 4 0.913106 1 S s
5 -0.416185 1 S s 50 0.226126 2 C px
6 0.208665 1 S s 22 0.172806 1 S s
84 -0.143126 3 Cl s 18 0.092249 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162268D+02
MO Center= 8.3D-01, 3.3D-01, -2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.361413 3 Cl s 99 1.351377 4 Cl s
63 -1.094747 3 Cl s 98 -1.086686 4 Cl s
65 -1.032887 3 Cl s 100 -1.025201 4 Cl s
66 0.706405 3 Cl s 101 0.701058 4 Cl s
49 0.488346 2 C s 84 -0.434720 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162931D+02
MO Center= 8.3D-01, 3.3D-01, -3.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.361927 4 Cl s 64 1.351920 3 Cl s
98 1.094858 4 Cl s 63 -1.086803 3 Cl s
100 1.035442 4 Cl s 65 -1.027902 3 Cl s
101 -0.710905 4 Cl s 66 0.705804 3 Cl s
84 -0.510922 3 Cl s 119 0.512584 4 Cl s
center of mass
--------------
x = 0.07295585 y = 0.02898202 z = 0.01765306
moments of inertia (a.u.)
------------------
642.661227937830 -191.252295886275 4.916252070239
-191.252295886275 1055.639479877196 4.989713598074
4.916252070239 4.989713598074 562.937941457435
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.033084 -0.438598 -0.438598 0.910279
1 0 1 0 0.015126 -0.177781 -0.177781 0.370687
1 0 0 1 -0.315378 -0.111195 -0.111195 -0.092988
2 2 0 0 -42.447945 -145.194412 -145.194412 247.940879
2 1 1 0 -0.954459 -49.084591 -49.084591 97.214723
2 1 0 1 1.639999 0.097157 0.097157 1.445684
2 0 2 0 -40.413850 -39.270182 -39.270182 38.126513
2 0 1 1 0.680858 0.790565 0.790565 -0.900271
2 0 0 2 -40.743213 -159.717181 -159.717181 278.691150
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.079671 -1.207977 0.196279 -0.000605 -0.000102 0.000436
2 C 0.024449 0.022735 0.001078 0.000257 -0.001455 0.000355
3 Cl 1.524678 0.612311 -2.860435 0.000489 0.000585 -0.000986
4 Cl 1.622029 0.619158 2.804678 -0.000014 0.000665 0.000424
5 H -3.455692 -1.373067 -2.292060 -0.000127 0.000307 -0.000230
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.56 |
----------------------------------------
| WALL | 0.00 | 5.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1357.22617778 -6.1D-05 0.00119 0.00058 0.00661 0.01222 75.9
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 1.77004 0.00061
2 Stretch 1 5 1.33458 0.00023
3 Stretch 2 3 1.73797 0.00119
4 Stretch 2 4 1.73649 0.00048
5 Bend 1 2 3 122.73843 0.00014
6 Bend 1 2 4 117.95751 -0.00009
7 Bend 2 1 5 96.01968 -0.00005
8 Bend 3 2 4 119.29953 -0.00004
9 Torsion 3 2 1 5 0.23911 0.00053
10 Torsion 4 2 1 5 -178.98051 -0.00097
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 76.0
Time prior to 1st pass: 76.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2260930235 -1.61D+03 8.58D-04 5.81D-04 77.3
d= 0,ls=0.0,diis 2 -1357.2262423129 -1.49D-04 1.83D-04 4.10D-05 78.6
d= 0,ls=0.0,diis 3 -1357.2262567849 -1.45D-05 2.11D-04 4.85D-06 80.0
d= 0,ls=0.0,diis 4 -1357.2262589197 -2.13D-06 1.24D-04 3.42D-06 81.3
d= 0,ls=0.0,diis 5 -1357.2262598913 -9.72D-07 8.85D-05 5.42D-07 82.5
d= 0,ls=0.0,diis 6 -1357.2262602094 -3.18D-07 1.25D-04 8.95D-08 83.8
d= 0,ls=0.0,diis 7 -1357.2262603941 -1.85D-07 4.38D-05 1.07D-08 85.1
d= 0,ls=0.0,diis 8 -1357.2262603550 3.91D-08 8.33D-06 1.14D-09 86.5
Total DFT energy = -1357.226260354962
One electron energy = -2381.314191000105
Coulomb energy = 862.682752875032
Exchange-Corr. energy = -88.128601323503
Nuclear repulsion energy = 249.533779093614
Numeric. integr. density = 57.999998142246
Total iterative time = 10.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024981D+02
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024957D+02
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.973011D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038908D+01
MO Center= 9.4D-03, 2.4D-02, 1.5D-04, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564305 2 C s 37 0.463997 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638113D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615898 3 Cl s 65 0.496446 3 Cl s
64 -0.327310 3 Cl s 63 -0.121985 3 Cl s
67 0.050628 3 Cl s 84 0.035391 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635811D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615910 4 Cl s 100 0.496438 4 Cl s
99 -0.327309 4 Cl s 98 -0.121985 4 Cl s
102 0.050624 4 Cl s 119 0.032891 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093534D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597972 1 S s 3 0.516041 1 S s
2 -0.320426 1 S s 1 -0.119728 1 S s
5 0.046241 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363042D+00
MO Center= 8.1D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.082541 3 Cl pz 69 -0.562543 3 Cl px
74 0.293461 3 Cl pz 70 -0.211796 3 Cl py
72 -0.152498 3 Cl px 73 -0.057415 3 Cl py
77 0.040354 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.360747D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.058639 4 Cl pz 104 0.605603 4 Cl px
109 0.286981 4 Cl pz 105 0.213843 4 Cl py
107 0.164170 4 Cl px 108 0.057969 4 Cl py
112 0.039468 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357524D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.011628 3 Cl px 71 0.601484 3 Cl pz
70 0.387436 3 Cl py 72 0.274126 3 Cl px
74 0.162986 3 Cl pz 73 0.104985 3 Cl py
75 0.036488 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356512D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.157766 3 Cl py 69 -0.441635 3 Cl px
73 0.313703 3 Cl py 72 -0.119663 3 Cl px
76 0.041620 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355232D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.986652 4 Cl px 106 -0.642415 4 Cl pz
105 0.386125 4 Cl py 107 0.267358 4 Cl px
109 -0.174078 4 Cl pz 108 0.104630 4 Cl py
110 0.035596 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354207D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.157827 4 Cl py 104 -0.441102 4 Cl px
108 0.313719 4 Cl py 107 -0.119519 4 Cl px
111 0.041620 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015330D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.519827 1 S pz 10 0.443955 1 S px
9 0.278091 1 S pz 7 0.237494 1 S px
11 0.186551 1 S py 8 0.099795 1 S py
15 0.040906 1 S pz 13 0.035563 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013106D+00
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.483022 1 S px 12 -0.481658 1 S pz
7 0.258579 1 S px 9 -0.257862 1 S pz
11 0.192155 1 S py 8 0.102870 1 S py
13 0.038010 1 S px 15 -0.037261 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008810D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.656497 1 S py 8 0.351789 1 S py
10 -0.267918 1 S px 7 -0.143564 1 S px
14 0.048843 1 S py
Vector 17 Occ=2.000000D+00 E=-7.982440D-01
MO Center= 5.0D-01, 2.0D-01, -4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.364318 3 Cl s 102 0.351799 4 Cl s
68 0.325282 3 Cl s 103 0.315630 4 Cl s
66 -0.246733 3 Cl s 41 0.239211 2 C s
101 -0.238406 4 Cl s 5 0.129500 1 S s
65 -0.122322 3 Cl s 100 -0.118124 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.344687D-01
MO Center= 7.3D-01, 2.8D-01, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.439436 4 Cl s 67 0.429850 3 Cl s
103 -0.411822 4 Cl s 68 0.405413 3 Cl s
101 0.295059 4 Cl s 66 -0.288657 3 Cl s
100 0.146713 4 Cl s 65 -0.143565 3 Cl s
44 -0.092509 2 C pz 119 0.086939 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.579210D-01
MO Center= -1.1D+00, -4.5D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.563333 1 S s 6 0.369969 1 S s
4 -0.322775 1 S s 3 -0.174531 1 S s
67 -0.164788 3 Cl s 68 -0.164788 3 Cl s
103 -0.159601 4 Cl s 102 -0.156831 4 Cl s
66 0.109560 3 Cl s 101 0.104693 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.521158D-01
MO Center= 1.5D-02, 3.9D-03, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.330603 2 C s 45 0.318543 2 C s
103 -0.243010 4 Cl s 68 -0.227132 3 Cl s
102 -0.207026 4 Cl s 5 -0.187557 1 S s
67 -0.181897 3 Cl s 115 -0.172168 4 Cl pz
80 0.164259 3 Cl pz 6 -0.156036 1 S s
Vector 21 Occ=2.000000D+00 E=-3.407035D-01
MO Center= -2.3D-01, -8.7D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.265443 3 Cl pz 18 -0.221722 1 S pz
71 -0.164919 3 Cl pz 113 0.156381 4 Cl px
134 0.153525 5 H s 44 -0.150906 2 C pz
6 -0.141171 1 S s 68 -0.139845 3 Cl s
78 -0.140522 3 Cl px 15 -0.128587 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.048927D-01
MO Center= 1.2D-01, 4.4D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.328962 4 Cl pz 16 0.220326 1 S px
78 -0.212386 3 Cl px 106 -0.205716 4 Cl pz
118 0.168094 4 Cl pz 42 -0.156429 2 C px
112 0.151169 4 Cl pz 44 -0.137822 2 C pz
69 0.135000 3 Cl px 81 -0.119055 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.655268D-01
MO Center= 4.4D-01, 1.8D-01, -4.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.299409 3 Cl py 114 0.290158 4 Cl py
70 -0.184626 3 Cl py 105 -0.178917 4 Cl py
43 0.177603 2 C py 82 0.172737 3 Cl py
117 0.166197 4 Cl py 76 0.137397 3 Cl py
111 0.133027 4 Cl py 47 0.128732 2 C py
Vector 24 Occ=2.000000D+00 E=-2.551963D-01
MO Center= -7.3D-01, -2.9D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295527 1 S s 18 0.281281 1 S pz
80 0.250534 3 Cl pz 5 0.231719 1 S s
134 -0.194538 5 H s 113 0.191824 4 Cl px
15 0.165977 1 S pz 71 -0.156470 3 Cl pz
83 0.147068 3 Cl pz 4 -0.128279 1 S s
Vector 25 Occ=2.000000D+00 E=-2.049206D-01
MO Center= 8.2D-01, 3.2D-01, 1.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.381031 4 Cl py 79 0.372513 3 Cl py
117 -0.252841 4 Cl py 82 0.249329 3 Cl py
105 0.234295 4 Cl py 70 -0.229060 3 Cl py
111 -0.178065 4 Cl py 76 0.174236 3 Cl py
78 -0.143727 3 Cl px 113 0.131246 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.982574D-01
MO Center= 3.1D-01, 1.1D-01, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.377613 4 Cl px 116 0.266674 4 Cl px
104 -0.233993 4 Cl px 16 0.222605 1 S px
78 0.187494 3 Cl px 110 0.178369 4 Cl px
115 -0.167940 4 Cl pz 114 0.134986 4 Cl py
81 0.126258 3 Cl px 118 -0.125450 4 Cl pz
Vector 27 Occ=2.000000D+00 E=-1.895122D-01
MO Center= 4.9D-01, 1.9D-01, -5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.368320 3 Cl px 81 0.270536 3 Cl px
80 0.235033 3 Cl pz 115 0.235707 4 Cl pz
69 -0.224141 3 Cl px 75 0.170595 3 Cl px
83 0.170401 3 Cl pz 113 -0.167472 4 Cl px
118 0.160283 4 Cl pz 106 -0.148360 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.525642D-01
MO Center= -1.1D+00, -4.3D-01, 6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.458670 1 S py 20 0.275774 1 S py
14 0.228253 1 S py 16 -0.189104 1 S px
114 -0.175507 4 Cl py 79 -0.160437 3 Cl py
11 -0.156894 1 S py 117 -0.133488 4 Cl py
82 -0.124639 3 Cl py 19 -0.112790 1 S px
Vector 29 Occ=2.000000D+00 E= 1.735132D-02
MO Center= -1.9D-01, -6.3D-02, 9.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.543063 2 C py 47 0.459037 2 C py
43 0.329388 2 C py 24 -0.241654 1 S py
17 -0.228100 1 S py 20 -0.223579 1 S py
86 -0.224504 3 Cl py 39 0.214934 2 C py
50 -0.213007 2 C px 121 -0.200267 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.234327D-01
MO Center= -2.5D+00, -9.7D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.521543 1 S s 49 -6.481326 2 C s
136 -4.712452 5 H s 25 -1.918588 1 S pz
119 1.914409 4 Cl s 84 1.624006 3 Cl s
23 1.060714 1 S px 85 -0.568088 3 Cl px
122 -0.564268 4 Cl pz 120 -0.545010 4 Cl px
Vector 31 Occ=0.000000D+00 E= 1.558343D-01
MO Center= 2.2D-01, 9.5D-02, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.766892 1 S s 84 -5.242163 3 Cl s
50 4.922931 2 C px 119 -3.305543 4 Cl s
23 2.548421 1 S px 87 -2.148799 3 Cl pz
49 1.971697 2 C s 51 1.866077 2 C py
122 1.785416 4 Cl pz 136 -1.322246 5 H s
Vector 32 Occ=0.000000D+00 E= 1.651977D-01
MO Center= -3.8D-01, -1.4D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.597776 4 Cl s 52 -2.961520 2 C pz
84 -2.792106 3 Cl s 49 -2.418083 2 C s
122 -1.979302 4 Cl pz 23 1.264187 1 S px
136 1.223473 5 H s 87 -1.132767 3 Cl pz
85 1.023674 3 Cl px 120 -1.011878 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.702178D-01
MO Center= -4.3D-01, -1.9D-01, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.218558 3 Cl s 49 -5.031428 2 C s
52 4.961874 2 C pz 119 -4.262359 4 Cl s
87 2.160012 3 Cl pz 23 1.816374 1 S px
136 1.545627 5 H s 85 -1.529350 3 Cl px
22 1.127361 1 S s 120 1.129691 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.837940D-01
MO Center= -1.1D+00, -3.6D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.743129 2 C s 22 6.142283 1 S s
52 -4.626254 2 C pz 119 4.207473 4 Cl s
84 -3.983645 3 Cl s 50 2.820154 2 C px
25 1.987816 1 S pz 23 1.634061 1 S px
120 -1.638327 4 Cl px 51 1.132808 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885032D-01
MO Center= -1.6D+00, -7.3D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.887779 1 S py 20 -1.061806 1 S py
51 -0.880316 2 C py 23 -0.802232 1 S px
86 0.560469 3 Cl py 121 0.485581 4 Cl py
19 0.403977 1 S px 50 0.365317 2 C px
119 -0.306592 4 Cl s 82 -0.303033 3 Cl py
Vector 36 Occ=0.000000D+00 E= 2.132994D-01
MO Center= 1.6D+00, 6.2D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.726087 4 Cl s 50 1.694064 2 C px
85 -1.159686 3 Cl px 22 1.117945 1 S s
122 0.975806 4 Cl pz 49 0.967271 2 C s
87 -0.821195 3 Cl pz 120 -0.771713 4 Cl px
45 0.737653 2 C s 51 0.641551 2 C py
Vector 37 Occ=0.000000D+00 E= 2.223542D-01
MO Center= 6.8D-01, 2.5D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.621310 1 S s 86 -1.346273 3 Cl py
24 1.243832 1 S py 121 -1.186335 4 Cl py
50 1.078746 2 C px 51 0.934702 2 C py
119 -0.819137 4 Cl s 49 -0.745506 2 C s
136 -0.684037 5 H s 82 0.604842 3 Cl py
Vector 38 Occ=0.000000D+00 E= 2.238757D-01
MO Center= -6.9D-01, -2.6D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.273499 1 S s 50 7.746702 2 C px
49 -4.867631 2 C s 119 -4.882889 4 Cl s
136 -4.140877 5 H s 25 -3.264527 1 S pz
51 3.012290 2 C py 23 2.955932 1 S px
84 -2.809861 3 Cl s 52 1.210334 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.312710D-01
MO Center= 8.2D-01, 3.2D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.476160 4 Cl py 86 -1.269251 3 Cl py
117 -0.667257 4 Cl py 120 -0.581142 4 Cl px
82 0.574576 3 Cl py 22 0.481677 1 S s
85 0.459213 3 Cl px 119 -0.366882 4 Cl s
50 0.304329 2 C px 116 0.276204 4 Cl px
Vector 40 Occ=0.000000D+00 E= 2.470693D-01
MO Center= 1.2D-01, 3.6D-02, -6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.587205 1 S s 136 -4.204743 5 H s
50 2.585874 2 C px 85 -2.095812 3 Cl px
119 -1.801946 4 Cl s 87 -1.608037 3 Cl pz
52 1.587549 2 C pz 25 -1.399075 1 S pz
120 1.135666 4 Cl px 51 1.015887 2 C py
Vector 41 Occ=0.000000D+00 E= 2.505272D-01
MO Center= -9.3D-01, -3.8D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.924493 1 S s 136 -6.229432 5 H s
25 -4.308690 1 S pz 50 3.170299 2 C px
49 -1.787715 2 C s 120 -1.768174 4 Cl px
21 1.623770 1 S pz 19 1.304987 1 S px
51 1.265172 2 C py 84 -1.269259 3 Cl s
Vector 42 Occ=0.000000D+00 E= 2.650262D-01
MO Center= -4.9D-01, -2.0D-01, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.688896 2 C s 119 -6.341091 4 Cl s
84 -3.013826 3 Cl s 50 2.714266 2 C px
22 -2.344226 1 S s 122 2.263822 4 Cl pz
52 1.889248 2 C pz 23 -1.872401 1 S px
87 -1.707013 3 Cl pz 45 -1.632202 2 C s
Vector 43 Occ=0.000000D+00 E= 2.887922D-01
MO Center= -5.5D-01, -1.4D-01, -6.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.827025 2 C pz 84 10.556168 3 Cl s
119 -10.230008 4 Cl s 25 -1.932399 1 S pz
85 -1.837992 3 Cl px 49 -1.757462 2 C s
22 1.685736 1 S s 120 1.667257 4 Cl px
21 -1.019390 1 S pz 50 0.785080 2 C px
Vector 44 Occ=0.000000D+00 E= 2.949184D-01
MO Center= 5.0D-02, -1.6D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.186050 2 C py 49 -2.325697 2 C s
50 -2.296997 2 C px 86 -1.724284 3 Cl py
121 -1.605973 4 Cl py 24 -1.230141 1 S py
22 0.979104 1 S s 84 0.980399 3 Cl s
119 0.882919 4 Cl s 23 0.741523 1 S px
Vector 45 Occ=0.000000D+00 E= 2.962235D-01
MO Center= -2.2D-01, 1.1D-01, -3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.100866 2 C s 22 -6.800785 1 S s
84 -4.508404 3 Cl s 119 -3.734352 4 Cl s
50 2.630041 2 C px 23 -1.692727 1 S px
135 1.668902 5 H s 51 1.656026 2 C py
136 1.645104 5 H s 25 1.175737 1 S pz
Vector 46 Occ=0.000000D+00 E= 3.171997D-01
MO Center= -5.9D-01, -2.4D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.768279 2 C s 84 -6.633224 3 Cl s
22 -6.074331 1 S s 119 -4.025212 4 Cl s
136 2.179701 5 H s 23 -1.649013 1 S px
25 1.638318 1 S pz 52 -1.539665 2 C pz
85 1.503100 3 Cl px 87 -1.165721 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.253404D-01
MO Center= -2.5D-02, -6.8D-03, -4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.180628 1 S s 84 -3.731594 3 Cl s
50 3.064050 2 C px 119 -2.515259 4 Cl s
23 2.034060 1 S px 87 -1.605315 3 Cl pz
68 1.192429 3 Cl s 51 1.144850 2 C py
48 1.094394 2 C pz 83 1.013934 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.370738D-01
MO Center= -6.5D-02, 1.4D-02, 8.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.829328 2 C s 22 -22.850462 1 S s
50 -8.093011 2 C px 84 -5.094935 3 Cl s
23 -3.911921 1 S px 136 3.745468 5 H s
119 -3.444772 4 Cl s 51 -3.390349 2 C py
25 2.554132 1 S pz 85 2.014392 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.597856D-01
MO Center= 1.0D-01, 1.3D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.516614 1 S s 50 14.329846 2 C px
84 -13.638186 3 Cl s 119 -9.814659 4 Cl s
51 5.519891 2 C py 23 3.651699 1 S px
87 -3.483687 3 Cl pz 122 3.229521 4 Cl pz
49 2.891967 2 C s 52 -2.349737 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.909814D-01
MO Center= 5.4D-01, 3.4D-01, 5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -23.344812 4 Cl s 84 22.876958 3 Cl s
52 19.937890 2 C pz 87 4.374198 3 Cl pz
122 4.361403 4 Cl pz 120 4.013830 4 Cl px
85 -3.794104 3 Cl px 25 -1.782992 1 S pz
121 1.338609 4 Cl py 86 -1.329134 3 Cl py
Vector 51 Occ=0.000000D+00 E= 4.751111D-01
MO Center= -1.9D+00, -7.3D-01, 4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.219515 1 S s 21 2.659765 1 S pz
25 -2.618604 1 S pz 49 -2.363376 2 C s
136 -1.255318 5 H s 19 -0.918290 1 S px
23 0.900084 1 S px 6 -0.742107 1 S s
18 -0.692203 1 S pz 45 0.671492 2 C s
Vector 52 Occ=0.000000D+00 E= 5.018402D-01
MO Center= -1.7D+00, -6.7D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.477719 1 S py 24 -1.544889 1 S py
19 -1.068881 1 S px 17 -0.924906 1 S py
23 0.631770 1 S px 16 0.393793 1 S px
47 -0.306736 2 C py 22 -0.193727 1 S s
49 0.190696 2 C s 82 0.162092 3 Cl py
Vector 53 Occ=0.000000D+00 E= 5.111954D-01
MO Center= -1.3D+00, -5.5D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.133187 1 S s 49 -8.904229 2 C s
50 4.932502 2 C px 136 -2.944297 5 H s
19 2.796539 1 S px 25 -2.214737 1 S pz
51 2.007157 2 C py 52 -1.271082 2 C pz
20 1.193642 1 S py 84 -1.164714 3 Cl s
Vector 54 Occ=0.000000D+00 E= 5.401227D-01
MO Center= -3.2D-01, -1.4D-01, -2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.667639 1 S s 119 -6.449772 4 Cl s
52 4.959909 2 C pz 50 4.445056 2 C px
84 2.008103 3 Cl s 25 -1.803174 1 S pz
136 -1.770745 5 H s 51 1.727358 2 C py
49 -1.481758 2 C s 19 1.436154 1 S px
Vector 55 Occ=0.000000D+00 E= 5.549196D-01
MO Center= -1.2D+00, -4.3D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.326200 4 Cl s 52 -1.914485 2 C pz
84 -1.327716 3 Cl s 50 -0.613759 2 C px
32 0.572193 1 S d -1 22 -0.487850 1 S s
49 -0.427547 2 C s 141 -0.321290 5 H py
122 -0.315842 4 Cl pz 25 0.311994 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.861266D-01
MO Center= 8.2D-01, 3.0D-01, -1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.899947 1 S s 45 -2.485198 2 C s
19 1.401880 1 S px 83 1.309821 3 Cl pz
118 -1.267725 4 Cl pz 136 -1.221428 5 H s
81 -1.063594 3 Cl px 116 -1.000893 4 Cl px
49 -0.987212 2 C s 25 -0.911165 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.980986D-01
MO Center= -3.4D-01, -1.3D-01, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.607663 3 Cl s 49 1.471244 2 C s
135 0.900246 5 H s 52 -0.869498 2 C pz
21 0.664168 1 S pz 50 0.589798 2 C px
82 -0.501595 3 Cl py 117 -0.498024 4 Cl py
31 -0.365148 1 S d -2 19 0.351429 1 S px
Vector 58 Occ=0.000000D+00 E= 6.089258D-01
MO Center= -1.3D+00, -5.4D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.286387 3 Cl s 49 -5.944217 2 C s
50 -5.323949 2 C px 135 -4.145271 5 H s
22 -3.983504 1 S s 119 3.186629 4 Cl s
21 -3.069617 1 S pz 52 2.532584 2 C pz
136 2.054845 5 H s 51 -2.041129 2 C py
Vector 59 Occ=0.000000D+00 E= 6.255133D-01
MO Center= 7.5D-01, 3.0D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026204 3 Cl pz 119 -1.926756 4 Cl s
52 1.635891 2 C pz 84 1.515454 3 Cl s
85 -1.372454 3 Cl px 81 1.254462 3 Cl px
136 -1.083680 5 H s 87 -0.993533 3 Cl pz
46 -0.976935 2 C px 22 0.866916 1 S s
Vector 60 Occ=0.000000D+00 E= 6.281252D-01
MO Center= 6.7D-01, 2.5D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.275840 3 Cl py 86 -0.883314 3 Cl py
117 -0.874471 4 Cl py 121 0.601341 4 Cl py
79 -0.533198 3 Cl py 116 0.523861 4 Cl px
120 -0.405345 4 Cl px 118 -0.346587 4 Cl pz
83 0.340903 3 Cl pz 114 0.335123 4 Cl py
Vector 61 Occ=0.000000D+00 E= 6.299182D-01
MO Center= 6.2D-01, 2.2D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.303849 4 Cl s 22 2.169646 1 S s
118 2.122332 4 Cl pz 52 1.374202 2 C pz
50 1.174916 2 C px 120 1.141914 4 Cl px
46 1.122163 2 C px 116 -1.003797 4 Cl px
49 -0.978091 2 C s 84 0.866141 3 Cl s
Vector 62 Occ=0.000000D+00 E= 6.382145D-01
MO Center= 9.4D-01, 3.9D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.493761 4 Cl py 82 1.278057 3 Cl py
121 -0.952473 4 Cl py 86 -0.782633 3 Cl py
114 -0.706622 4 Cl py 22 -0.634068 1 S s
79 -0.618119 3 Cl py 50 -0.604018 2 C px
116 -0.510738 4 Cl px 20 -0.495462 1 S py
Vector 63 Occ=0.000000D+00 E= 6.627154D-01
MO Center= 9.9D-01, 3.9D-01, 5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.111633 3 Cl s 119 -5.293943 4 Cl s
52 4.491801 2 C pz 48 2.402406 2 C pz
116 1.802643 4 Cl px 81 -1.551683 3 Cl px
118 1.372328 4 Cl pz 83 1.165728 3 Cl pz
87 0.979241 3 Cl pz 103 -0.963891 4 Cl s
Vector 64 Occ=0.000000D+00 E= 6.783513D-01
MO Center= 2.2D-01, 8.6D-02, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.409555 2 C s 84 -3.723624 3 Cl s
22 -2.703424 1 S s 119 -2.666922 4 Cl s
46 1.908686 2 C px 23 -1.156469 1 S px
19 1.147809 1 S px 83 -1.125246 3 Cl pz
81 0.891157 3 Cl px 116 0.794344 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.859874D-01
MO Center= 4.3D-01, 1.8D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.927751 3 Cl py 117 -0.904576 4 Cl py
86 -0.563136 3 Cl py 121 0.531507 4 Cl py
79 -0.482607 3 Cl py 114 0.470193 4 Cl py
81 -0.355450 3 Cl px 93 -0.344522 3 Cl d -2
97 0.308146 3 Cl d 2 116 0.305813 4 Cl px
Vector 66 Occ=0.000000D+00 E= 7.082114D-01
MO Center= 3.3D-01, 1.3D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.345866 2 C s 22 7.218128 1 S s
50 2.186315 2 C px 119 2.016436 4 Cl s
136 -1.811841 5 H s 19 1.260246 1 S px
25 -1.204002 1 S pz 52 -1.147590 2 C pz
21 0.958977 1 S pz 51 0.930883 2 C py
Vector 67 Occ=0.000000D+00 E= 7.194001D-01
MO Center= 6.2D-02, 1.8D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.854495 1 S s 117 0.569306 4 Cl py
20 -0.526533 1 S py 51 0.479542 2 C py
19 0.435648 1 S px 128 -0.389668 4 Cl d -2
121 -0.385885 4 Cl py 82 0.368352 3 Cl py
93 -0.358987 3 Cl d -2 35 0.339258 1 S d 2
Vector 68 Occ=0.000000D+00 E= 7.306357D-01
MO Center= 8.6D-01, 3.2D-01, 5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.722328 3 Cl py 117 -0.697350 4 Cl py
129 0.472655 4 Cl d -1 94 0.446213 3 Cl d -1
86 -0.372715 3 Cl py 79 -0.370296 3 Cl py
114 0.360066 4 Cl py 22 0.335814 1 S s
121 0.337050 4 Cl py 49 -0.307043 2 C s
Vector 69 Occ=0.000000D+00 E= 7.429215D-01
MO Center= 5.6D-01, 2.2D-01, 7.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.761233 3 Cl s 119 -4.020980 4 Cl s
52 2.989066 2 C pz 48 1.940453 2 C pz
49 -1.632925 2 C s 22 1.542094 1 S s
83 1.070578 3 Cl pz 118 0.891507 4 Cl pz
87 0.772645 3 Cl pz 122 0.685349 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.737917D-01
MO Center= 1.8D-01, 7.9D-02, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.405649 2 C py 47 -0.994992 2 C py
43 0.759887 2 C py 24 -0.524482 1 S py
50 -0.495803 2 C px 86 -0.452074 3 Cl py
121 -0.435783 4 Cl py 46 0.384873 2 C px
42 -0.298571 2 C px 23 0.274469 1 S px
Vector 71 Occ=0.000000D+00 E= 7.990767D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.500483 1 S s 136 2.002496 5 H s
135 -1.969314 5 H s 49 -1.494134 2 C s
5 -1.466136 1 S s 50 1.123500 2 C px
25 0.877294 1 S pz 21 -0.826741 1 S pz
46 0.749420 2 C px 22 -0.711534 1 S s
Vector 72 Occ=0.000000D+00 E= 8.439314D-01
MO Center= 1.9D-01, 7.2D-02, 6.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.421523 3 Cl s 119 -2.298008 4 Cl s
52 2.237265 2 C pz 21 -1.219786 1 S pz
48 1.179365 2 C pz 83 1.083931 3 Cl pz
120 0.987658 4 Cl px 85 -0.979943 3 Cl px
118 0.936158 4 Cl pz 116 -0.656577 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.247343D-01
MO Center= -7.9D-01, -3.0D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.520166 3 Cl s 52 4.217882 2 C pz
119 -2.607254 4 Cl s 6 -2.177829 1 S s
50 -1.932822 2 C px 49 -1.677645 2 C s
25 -1.420396 1 S pz 87 1.422175 3 Cl pz
134 1.269232 5 H s 46 -1.255979 2 C px
Vector 74 Occ=0.000000D+00 E= 9.481092D-01
MO Center= 2.8D-01, 1.3D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.941948 4 Cl s 22 5.567391 1 S s
45 3.824164 2 C s 50 3.826604 2 C px
6 -2.150746 1 S s 23 1.930608 1 S px
84 -1.873216 3 Cl s 51 1.369275 2 C py
52 1.338441 2 C pz 122 1.150910 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.743890D-01
MO Center= -1.5D-01, -1.3D-02, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.034911 2 C py 51 -1.317962 2 C py
46 -0.856903 2 C px 82 -0.780178 3 Cl py
117 -0.679432 4 Cl py 86 0.630605 3 Cl py
24 0.582497 1 S py 43 -0.577483 2 C py
121 0.571954 4 Cl py 49 -0.518440 2 C s
Vector 76 Occ=0.000000D+00 E= 9.822968D-01
MO Center= -3.4D-01, -1.2D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.926135 4 Cl s 52 -5.506998 2 C pz
84 -5.177578 3 Cl s 6 -2.765156 1 S s
50 -2.108194 2 C px 122 -1.601081 4 Cl pz
46 -1.564629 2 C px 48 -1.431356 2 C pz
134 1.172116 5 H s 22 -1.160049 1 S s
Vector 77 Occ=0.000000D+00 E= 1.032205D+00
MO Center= -9.5D-01, -3.6D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.729813 3 Cl s 22 -5.199691 1 S s
50 -4.657796 2 C px 6 -3.296088 1 S s
52 1.923961 2 C pz 51 -1.810995 2 C py
87 1.627869 3 Cl pz 48 1.594554 2 C pz
119 1.584914 4 Cl s 19 -1.311167 1 S px
Vector 78 Occ=0.000000D+00 E= 1.045588D+00
MO Center= -1.6D+00, -5.9D-01, -6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.284284 1 S s 141 1.145164 5 H py
49 -0.917308 2 C s 50 0.787220 2 C px
32 0.721329 1 S d -1 84 -0.673740 3 Cl s
47 0.656719 2 C py 20 -0.592330 1 S py
24 0.449273 1 S py 140 -0.392291 5 H px
Vector 79 Occ=0.000000D+00 E= 1.065304D+00
MO Center= -1.0D-01, -1.0D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.106711 2 C s 22 -7.151025 1 S s
45 -3.267657 2 C s 119 -2.666467 4 Cl s
50 -2.189746 2 C px 23 -1.883550 1 S px
41 1.793280 2 C s 6 1.591207 1 S s
52 1.196214 2 C pz 136 1.026533 5 H s
Vector 80 Occ=0.000000D+00 E= 1.070632D+00
MO Center= -1.5D-01, -3.1D-02, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.812670 2 C pz 84 -2.296705 3 Cl s
52 -2.210083 2 C pz 68 2.026545 3 Cl s
6 1.709722 1 S s 103 -1.572316 4 Cl s
25 1.181704 1 S pz 21 -1.141231 1 S pz
49 1.067358 2 C s 119 1.028721 4 Cl s
Vector 81 Occ=0.000000D+00 E= 1.081155D+00
MO Center= 4.0D-01, 2.0D-01, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.255130 2 C px 22 -2.516940 1 S s
6 2.219677 1 S s 50 -2.195178 2 C px
47 1.674280 2 C py 119 1.592190 4 Cl s
103 -1.397248 4 Cl s 16 1.296332 1 S px
51 -0.864863 2 C py 52 -0.820503 2 C pz
Vector 82 Occ=0.000000D+00 E= 1.107877D+00
MO Center= -1.3D+00, -5.1D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.416419 2 C s 6 -3.712603 1 S s
84 -3.071503 3 Cl s 22 -2.874199 1 S s
45 2.383234 2 C s 19 -1.753811 1 S px
52 -1.470797 2 C pz 50 -1.131647 2 C px
46 -1.089902 2 C px 5 1.046948 1 S s
Vector 83 Occ=0.000000D+00 E= 1.255203D+00
MO Center= 4.8D-03, -1.6D-03, 7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.921201 2 C d -2 62 -0.876954 2 C d 2
129 0.484451 4 Cl d -1 31 0.433727 1 S d -2
35 -0.418922 1 S d 2 117 -0.376458 4 Cl py
20 0.363919 1 S py 119 0.352679 4 Cl s
59 0.340726 2 C d -1 94 -0.232162 3 Cl d -1
Vector 84 Occ=0.000000D+00 E= 1.274014D+00
MO Center= 8.5D-02, 2.6D-02, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.176373 2 C d -1 94 0.518936 3 Cl d -1
82 0.471931 3 Cl py 61 0.463423 2 C d 1
119 0.348819 4 Cl s 84 -0.342755 3 Cl s
117 -0.318268 4 Cl py 58 -0.292062 2 C d -2
128 0.289418 4 Cl d -2 129 0.279269 4 Cl d -1
Vector 85 Occ=0.000000D+00 E= 1.319389D+00
MO Center= 9.1D-02, 2.9D-02, 8.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.251540 1 S s 6 -2.776470 1 S s
46 -2.554943 2 C px 103 2.495145 4 Cl s
119 -2.444779 4 Cl s 84 -2.276527 3 Cl s
50 2.100736 2 C px 68 1.891943 3 Cl s
102 -1.730947 4 Cl s 45 1.452923 2 C s
Vector 86 Occ=0.000000D+00 E= 1.386596D+00
MO Center= 8.5D-01, 3.3D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.127264 3 Cl s 119 -4.535919 4 Cl s
68 -4.449251 3 Cl s 103 3.737179 4 Cl s
52 3.629242 2 C pz 48 -3.066158 2 C pz
67 2.236476 3 Cl s 102 -1.858507 4 Cl s
87 1.610116 3 Cl pz 83 -1.421631 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.499359D+00
MO Center= 2.7D-01, 1.1D-01, 6.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.470391 2 C s 49 -4.812508 2 C s
103 -4.581740 4 Cl s 119 2.887459 4 Cl s
68 -1.985338 3 Cl s 6 -1.963610 1 S s
84 1.882298 3 Cl s 118 1.641135 4 Cl pz
48 1.551610 2 C pz 41 -1.412234 2 C s
Vector 88 Occ=0.000000D+00 E= 1.511705D+00
MO Center= -1.3D+00, -5.1D-01, -7.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.535853 1 S s 142 -2.395912 5 H pz
135 -2.284934 5 H s 18 -2.247607 1 S pz
134 -2.055396 5 H s 22 -1.831622 1 S s
68 1.707115 3 Cl s 45 -1.635944 2 C s
48 1.316058 2 C pz 33 1.207218 1 S d 0
Vector 89 Occ=0.000000D+00 E= 1.540092D+00
MO Center= 6.5D-02, 4.7D-02, 2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.520639 2 C px 60 2.150342 2 C d 0
68 -2.160913 3 Cl s 16 1.750153 1 S px
22 -1.531165 1 S s 6 1.238439 1 S s
50 -1.167400 2 C px 49 1.089107 2 C s
103 -1.053622 4 Cl s 47 0.979908 2 C py
Vector 90 Occ=0.000000D+00 E= 1.560229D+00
MO Center= -4.5D-01, -1.6D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.326030 2 C s 45 4.190051 2 C s
68 -2.794469 3 Cl s 84 1.947281 3 Cl s
48 -1.773581 2 C pz 119 1.780961 4 Cl s
61 1.687048 2 C d 1 142 -1.566223 5 H pz
134 -1.555614 5 H s 18 -1.529926 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.895067D+00
MO Center= -1.6D+00, -6.3D-01, 9.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.906228 1 S py 14 -1.679127 1 S py
20 -1.187881 1 S py 16 -0.760921 1 S px
13 0.674431 1 S px 24 0.568282 1 S py
19 0.470303 1 S px 11 0.387685 1 S py
23 -0.251573 1 S px 51 0.196093 2 C py
Vector 92 Occ=0.000000D+00 E= 2.030568D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.416648 1 S pz 6 -2.061266 1 S s
134 1.831239 5 H s 15 -1.820877 1 S pz
84 1.630811 3 Cl s 21 -1.289587 1 S pz
52 0.949043 2 C pz 142 0.887748 5 H pz
45 0.880781 2 C s 49 -0.872334 2 C s
Vector 93 Occ=0.000000D+00 E= 2.155198D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.156494 1 S s 49 -3.688174 2 C s
16 -3.143126 1 S px 50 2.875559 2 C px
45 2.546790 2 C s 6 -2.159878 1 S s
46 -1.812218 2 C px 13 1.662667 1 S px
136 -1.668464 5 H s 25 -1.306951 1 S pz
Vector 94 Occ=0.000000D+00 E= 2.385093D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.938473 1 S d -1 32 -0.689269 1 S d -1
114 0.529025 4 Cl py 111 -0.521966 4 Cl py
79 -0.400875 3 Cl py 76 0.393562 3 Cl py
29 0.385214 1 S d 1 117 -0.318392 4 Cl py
34 -0.281937 1 S d 1 82 0.253757 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.404627D+00
MO Center= -1.4D+00, -5.3D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.925702 1 S s 134 -0.800297 5 H s
28 -0.785519 1 S d 0 33 0.787681 1 S d 0
45 -0.544928 2 C s 110 -0.459696 4 Cl px
21 -0.438406 1 S pz 29 0.413593 1 S d 1
113 0.410745 4 Cl px 30 -0.394874 1 S d 2
Vector 96 Occ=0.000000D+00 E= 2.446989D+00
MO Center= -1.4D+00, -5.7D-01, 4.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.763770 1 S d -2 30 -0.734939 1 S d 2
31 -0.632629 1 S d -2 35 0.613451 1 S d 2
79 0.384067 3 Cl py 76 -0.351249 3 Cl py
47 0.321700 2 C py 82 -0.257186 3 Cl py
58 -0.239057 2 C d -2 114 0.224730 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.456159D+00
MO Center= 6.5D-01, 2.5D-01, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.384451 3 Cl py 76 1.314032 3 Cl py
114 -1.231637 4 Cl py 111 1.171422 4 Cl py
82 0.762498 3 Cl py 117 0.679573 4 Cl py
70 -0.523226 3 Cl py 78 0.502551 3 Cl px
75 -0.477479 3 Cl px 105 -0.466821 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.470428D+00
MO Center= 2.4D-01, 8.9D-02, 9.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.237581 3 Cl s 78 1.062731 3 Cl px
75 -1.014887 3 Cl px 113 -0.978267 4 Cl px
110 0.937484 4 Cl px 81 -0.800062 3 Cl px
22 -0.788584 1 S s 115 0.737857 4 Cl pz
116 0.674507 4 Cl px 112 -0.661855 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.495366D+00
MO Center= 5.9D-01, 2.2D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.369472 4 Cl py 111 1.256982 4 Cl py
79 1.213123 3 Cl py 76 -1.111802 3 Cl py
117 0.769396 4 Cl py 82 -0.682625 3 Cl py
113 0.501391 4 Cl px 105 -0.494137 4 Cl py
78 -0.489517 3 Cl px 110 -0.464161 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523077D+00
MO Center= 3.2D-01, 1.3D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.377595 5 H s 49 1.294877 2 C s
78 -1.178213 3 Cl px 113 -1.134511 4 Cl px
22 -1.053708 1 S s 75 1.015910 3 Cl px
110 0.957660 4 Cl px 16 -0.912698 1 S px
33 0.884883 1 S d 0 46 -0.847596 2 C px
Vector 101 Occ=0.000000D+00 E= 2.547521D+00
MO Center= 2.1D-01, 7.3D-02, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.563436 3 Cl s 52 2.293792 2 C pz
119 -1.963631 4 Cl s 80 -1.422452 3 Cl pz
77 1.110595 3 Cl pz 115 -1.048089 4 Cl pz
112 0.798704 4 Cl pz 83 0.674739 3 Cl pz
49 -0.611126 2 C s 61 0.595770 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.551657D+00
MO Center= -1.3D-01, -5.2D-02, 9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.242701 4 Cl s 134 -1.243822 5 H s
22 1.213955 1 S s 49 -1.151181 2 C s
16 -1.057815 1 S px 115 -1.057615 4 Cl pz
45 0.994980 2 C s 52 0.962631 2 C pz
50 0.951284 2 C px 33 0.879030 1 S d 0
Vector 103 Occ=0.000000D+00 E= 2.598607D+00
MO Center= 7.6D-01, 3.0D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.533411 3 Cl d -2 89 0.529641 3 Cl d -1
92 -0.433316 3 Cl d 2 124 0.423208 4 Cl d -1
114 -0.403754 4 Cl py 111 0.354576 4 Cl py
93 -0.345985 3 Cl d -2 94 -0.333197 3 Cl d -1
123 -0.319621 4 Cl d -2 97 0.282084 3 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.601725D+00
MO Center= 8.6D-01, 3.2D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.593335 4 Cl d -2 127 -0.511429 4 Cl d 2
92 -0.402164 3 Cl d 2 88 0.398912 3 Cl d -2
124 -0.390123 4 Cl d -1 128 -0.382513 4 Cl d -2
79 -0.356318 3 Cl py 22 0.344183 1 S s
132 0.326361 4 Cl d 2 76 0.312326 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.612117D+00
MO Center= 6.7D-02, 3.2D-02, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.737205 2 C s 22 -1.244740 1 S s
84 -1.094226 3 Cl s 18 0.902809 1 S pz
6 -0.703328 1 S s 52 -0.593794 2 C pz
80 0.596580 3 Cl pz 34 -0.571641 1 S d 1
61 -0.568870 2 C d 1 115 0.529764 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.634523D+00
MO Center= 5.8D-01, 2.3D-01, -8.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.872960 4 Cl s 49 -1.416182 2 C s
52 -1.351353 2 C pz 22 1.131805 1 S s
84 -1.051533 3 Cl s 115 0.781523 4 Cl pz
134 0.735280 5 H s 78 -0.662299 3 Cl px
92 0.647848 3 Cl d 2 88 0.582404 3 Cl d -2
Vector 107 Occ=0.000000D+00 E= 2.664251D+00
MO Center= 3.1D-01, 1.1D-01, 3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.290743 3 Cl s 52 1.749755 2 C pz
49 -1.494376 2 C s 119 -1.493610 4 Cl s
22 1.331158 1 S s 25 -0.792387 1 S pz
48 -0.784079 2 C pz 134 0.771424 5 H s
80 -0.734528 3 Cl pz 113 -0.703105 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.696400D+00
MO Center= 8.0D-01, 3.1D-01, 4.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.562179 4 Cl d -1 89 0.548796 3 Cl d -1
129 -0.485811 4 Cl d -1 94 -0.474957 3 Cl d -1
59 -0.421098 2 C d -1 123 0.414727 4 Cl d -2
88 -0.378381 3 Cl d -2 128 -0.350240 4 Cl d -2
92 0.325458 3 Cl d 2 127 -0.321237 4 Cl d 2
Vector 109 Occ=0.000000D+00 E= 2.702083D+00
MO Center= 7.3D-01, 2.7D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.792337 2 C s 119 -2.284306 4 Cl s
84 -2.143259 3 Cl s 6 1.227515 1 S s
45 -1.220869 2 C s 50 1.045627 2 C px
16 0.962349 1 S px 80 0.857239 3 Cl pz
115 -0.838592 4 Cl pz 113 -0.712691 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.735720D+00
MO Center= 7.7D-01, 3.0D-01, -5.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.682748 3 Cl d -1 124 -0.661681 4 Cl d -1
47 0.627310 2 C py 94 -0.587000 3 Cl d -1
129 0.563077 4 Cl d -1 46 -0.263267 2 C px
91 0.256875 3 Cl d 1 123 -0.253382 4 Cl d -2
117 -0.244448 4 Cl py 49 -0.241858 2 C s
Vector 111 Occ=0.000000D+00 E= 2.765114D+00
MO Center= 6.3D-01, 2.4D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.367974 5 H s 84 1.332108 3 Cl s
18 1.048352 1 S pz 6 -0.945830 1 S s
52 0.797343 2 C pz 125 0.793200 4 Cl d 0
130 -0.769737 4 Cl d 0 119 -0.712011 4 Cl s
90 -0.685110 3 Cl d 0 95 0.667763 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.804343D+00
MO Center= -1.2D+00, -4.8D-01, -9.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.263831 5 H s 119 2.232185 4 Cl s
49 -1.688050 2 C s 6 -1.554285 1 S s
133 -1.462684 5 H s 135 -1.318762 5 H s
18 1.164177 1 S pz 50 -0.993540 2 C px
142 0.994369 5 H pz 52 -0.939617 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.895760D+00
MO Center= 2.0D-01, 8.3D-02, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.189477 1 S s 46 2.435308 2 C px
45 -2.169971 2 C s 16 1.708333 1 S px
47 0.986232 2 C py 49 0.845998 2 C s
19 0.813520 1 S px 13 -0.731379 1 S px
17 0.674297 1 S py 113 -0.625143 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.947078D+00
MO Center= 3.4D-01, 1.4D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.776802 2 C pz 84 2.211083 3 Cl s
119 -1.918903 4 Cl s 68 1.794351 3 Cl s
103 -1.800690 4 Cl s 52 1.381025 2 C pz
18 -0.947434 1 S pz 6 0.917947 1 S s
134 -0.910879 5 H s 80 0.849263 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.036155D+00
MO Center= 3.0D-02, 2.5D-02, -1.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.528370 2 C py 39 -1.224512 2 C py
47 -0.966759 2 C py 51 0.782164 2 C py
42 -0.612299 2 C px 38 0.501001 2 C px
46 0.462892 2 C px 86 -0.344524 3 Cl py
24 -0.333902 1 S py 121 -0.330499 4 Cl py
Vector 116 Occ=0.000000D+00 E= 3.107659D+00
MO Center= 3.9D-01, 1.6D-01, -3.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.514149 2 C s 49 -2.462850 2 C s
68 -2.315134 3 Cl s 103 -2.235640 4 Cl s
22 1.858322 1 S s 80 -1.547991 3 Cl pz
6 -1.420984 1 S s 115 1.399197 4 Cl pz
16 -1.386733 1 S px 77 0.938007 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.473350D+00
MO Center= -2.8D-02, 6.3D-03, -8.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.035070 2 C px 68 -2.025845 3 Cl s
45 1.581812 2 C s 80 -1.454955 3 Cl pz
49 -1.398505 2 C s 38 -1.190989 2 C px
103 -1.148121 4 Cl s 16 1.060450 1 S px
60 1.037355 2 C d 0 6 0.913804 1 S s
Vector 118 Occ=0.000000D+00 E= 3.549050D+00
MO Center= 1.2D-01, 6.6D-02, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.287088 2 C pz 103 -2.191172 4 Cl s
115 1.615728 4 Cl pz 68 1.554126 3 Cl s
40 -1.311788 2 C pz 48 1.185674 2 C pz
61 -1.144339 2 C d 1 80 1.145608 3 Cl pz
113 0.934714 4 Cl px 119 0.889519 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.573259D+00
MO Center= -1.5D-02, 8.8D-03, -3.0D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.951457 2 C d -1 59 -0.674818 2 C d -1
53 0.394407 2 C d -2 57 -0.376228 2 C d 2
56 0.366969 2 C d 1 58 -0.271863 2 C d -2
62 0.263025 2 C d 2 61 -0.217210 2 C d 1
117 0.214029 4 Cl py 119 -0.171747 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.583769D+00
MO Center= 2.9D-02, 2.9D-02, 2.3D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.735078 2 C d -2 57 -0.716504 2 C d 2
58 -0.532715 2 C d -2 54 -0.508606 2 C d -1
62 0.503263 2 C d 2 59 0.364731 2 C d -1
56 -0.207634 2 C d 1 82 0.180506 3 Cl py
94 0.172181 3 Cl d -1 61 0.149368 2 C d 1
Vector 121 Occ=0.000000D+00 E= 3.611570D+00
MO Center= -9.9D-03, 1.4D-02, -6.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.066441 2 C s 22 1.926790 1 S s
50 0.736646 2 C px 57 0.709578 2 C d 2
53 0.699157 2 C d -2 55 0.496626 2 C d 0
58 -0.454336 2 C d -2 62 -0.451710 2 C d 2
23 0.421710 1 S px 80 -0.414042 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.837164D+00
MO Center= -2.1D-01, -6.7D-02, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.135754 3 Cl s 61 -1.090844 2 C d 1
56 1.036640 2 C d 1 49 0.854656 2 C s
18 0.770427 1 S pz 52 -0.537685 2 C pz
59 0.431110 2 C d -1 54 -0.402779 2 C d -1
137 -0.377816 5 H px 135 0.339969 5 H s
Vector 123 Occ=0.000000D+00 E= 3.845443D+00
MO Center= 4.8D-02, 4.2D-02, -5.1D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.300002 2 C d 0 22 1.279486 1 S s
55 1.073809 2 C d 0 6 -0.814473 1 S s
45 0.776843 2 C s 49 -0.737045 2 C s
62 0.639033 2 C d 2 46 -0.597306 2 C px
58 0.587702 2 C d -2 16 -0.574791 1 S px
Vector 124 Occ=0.000000D+00 E= 3.912101D+00
MO Center= -1.8D+00, -7.3D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.147363 5 H py 141 -0.748090 5 H py
137 -0.477207 5 H px 140 0.312436 5 H px
20 0.240838 1 S py 119 0.163183 4 Cl s
84 -0.133116 3 Cl s 32 -0.131819 1 S d -1
52 -0.128764 2 C pz 19 -0.100047 1 S px
Vector 125 Occ=0.000000D+00 E= 4.002361D+00
MO Center= -1.8D+00, -7.1D-01, -1.2D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.432600 1 S s 142 -1.058577 5 H pz
139 1.000098 5 H pz 135 -0.805603 5 H s
119 -0.797876 4 Cl s 52 0.776952 2 C pz
18 -0.712341 1 S pz 137 -0.704755 5 H px
84 0.686648 3 Cl s 136 0.537608 5 H s
Vector 126 Occ=0.000000D+00 E= 4.120527D+00
MO Center= -1.6D+00, -6.2D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.993080 4 Cl s 49 1.819737 2 C s
135 1.081076 5 H s 142 0.934073 5 H pz
6 -0.912434 1 S s 52 0.876565 2 C pz
137 -0.843419 5 H px 139 -0.807141 5 H pz
140 0.693685 5 H px 61 0.623965 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.277193D+00
MO Center= -1.6D+00, -6.3D-01, 8.3D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.020736 1 S s 3 -2.562215 1 S s
5 -1.892382 1 S s 50 1.018642 2 C px
6 0.915907 1 S s 22 0.799080 1 S s
84 -0.671572 3 Cl s 2 0.456276 1 S s
18 0.441409 1 S pz 134 0.435625 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012064D+01
MO Center= 8.3D-01, 3.2D-01, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.255274 3 Cl s 101 2.248886 4 Cl s
49 2.076832 2 C s 65 -1.896643 3 Cl s
100 -1.891528 4 Cl s 84 -1.835506 3 Cl s
119 -1.570553 4 Cl s 67 -1.469997 3 Cl s
102 -1.466209 4 Cl s 68 1.372801 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018620D+01
MO Center= 8.5D-01, 3.3D-01, -1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.264264 3 Cl s 101 -2.269789 4 Cl s
84 -2.144457 3 Cl s 119 2.138840 4 Cl s
65 -1.896531 3 Cl s 100 1.901408 4 Cl s
52 -1.577932 2 C pz 67 -1.467453 3 Cl s
102 1.471170 4 Cl s 68 1.253767 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767314D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.277297 1 S py 8 -1.125654 1 S py
14 -0.878251 1 S py 17 0.550563 1 S py
10 -0.511281 1 S px 7 0.450584 1 S px
13 0.351428 1 S px 20 -0.317233 1 S py
16 -0.219239 1 S px 24 0.158805 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783175D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386789 1 S pz 9 -1.208641 1 S pz
15 -1.030725 1 S pz 18 0.975813 1 S pz
6 -0.483564 1 S s 22 -0.408404 1 S s
134 0.407431 5 H s 21 -0.349698 1 S pz
50 -0.307415 2 C px 84 0.272551 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.797747D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.735753 1 S s 10 -1.304466 1 S px
49 -1.264414 2 C s 7 1.124089 1 S px
16 -1.119399 1 S px 13 1.048473 1 S px
45 0.983469 2 C s 6 -0.933699 1 S s
50 0.729236 2 C px 46 -0.637080 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371076D+01
MO Center= 1.3D-02, 2.5D-02, 8.6D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174490 2 C s 36 2.020035 2 C s
49 1.069136 2 C s 22 -1.025866 1 S s
45 -0.695296 2 C s 41 0.550986 2 C s
50 -0.425125 2 C px 23 -0.311969 1 S px
74 0.181013 3 Cl pz 109 -0.179390 4 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609683D+01
MO Center= 8.4D-01, 3.2D-01, -8.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.336083 3 Cl py 70 2.311732 3 Cl py
108 2.232018 4 Cl py 105 2.208702 4 Cl py
76 -1.637983 3 Cl py 111 -1.564702 4 Cl py
72 -0.856914 3 Cl px 69 -0.847979 3 Cl px
79 0.848446 3 Cl py 107 -0.810813 4 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614330D+01
MO Center= 8.3D-01, 3.2D-01, 5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.268824 4 Cl py 105 -2.246134 4 Cl py
73 2.160782 3 Cl py 70 2.139224 3 Cl py
111 1.597031 4 Cl py 76 -1.521349 3 Cl py
107 1.019626 4 Cl px 104 1.009421 4 Cl px
72 -0.988248 3 Cl px 69 -0.978381 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620417D+01
MO Center= 8.3D-01, 3.2D-01, 8.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.775252 4 Cl px 104 -1.758265 4 Cl px
72 1.707337 3 Cl px 69 1.691072 3 Cl px
109 1.544556 4 Cl pz 106 1.530341 4 Cl pz
74 1.392693 3 Cl pz 71 1.379903 3 Cl pz
110 1.251217 4 Cl px 75 -1.204223 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633751D+01
MO Center= 8.5D-01, 3.3D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.131158 3 Cl px 69 2.113908 3 Cl px
107 1.973928 4 Cl px 104 1.957956 4 Cl px
75 -1.526624 3 Cl px 110 -1.414413 4 Cl px
74 1.104433 3 Cl pz 71 1.095130 3 Cl pz
109 -1.094751 4 Cl pz 106 -1.085538 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.709664D+01
MO Center= 8.1D-01, 3.1D-01, 2.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.988990 3 Cl pz 74 1.990329 3 Cl pz
106 1.993576 4 Cl pz 109 1.994998 4 Cl pz
77 -1.526630 3 Cl pz 112 -1.529251 4 Cl pz
104 1.465697 4 Cl px 107 1.467118 4 Cl px
69 -1.354049 3 Cl px 72 -1.355325 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.752695D+01
MO Center= 8.2D-01, 3.2D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.305508 3 Cl pz 74 2.299499 3 Cl pz
106 -2.197267 4 Cl pz 109 -2.191651 4 Cl pz
49 1.957184 2 C s 77 -1.801415 3 Cl pz
45 -1.769470 2 C s 112 1.715094 4 Cl pz
80 1.321100 3 Cl pz 115 -1.246077 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895750D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880763 1 S s 1 -1.538814 1 S s
3 -1.365927 1 S s 4 0.912901 1 S s
5 -0.415830 1 S s 50 0.222470 2 C px
6 0.209419 1 S s 22 0.165937 1 S s
84 -0.141279 3 Cl s 18 0.092104 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162271D+02
MO Center= 8.3D-01, 3.2D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.356218 3 Cl s 99 1.356595 4 Cl s
63 -1.090568 3 Cl s 98 -1.090881 4 Cl s
65 -1.028959 3 Cl s 100 -1.029167 4 Cl s
66 0.703736 3 Cl s 101 0.703779 4 Cl s
49 0.489174 2 C s 84 -0.432702 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162925D+02
MO Center= 8.3D-01, 3.2D-01, -1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.357134 3 Cl s 99 -1.356722 4 Cl s
63 -1.090998 3 Cl s 98 1.090677 4 Cl s
65 -1.031851 3 Cl s 100 1.031461 4 Cl s
66 0.708496 3 Cl s 101 -0.708135 4 Cl s
84 -0.512515 3 Cl s 119 0.509794 4 Cl s
center of mass
--------------
x = 0.07217839 y = 0.02662927 z = 0.01834591
moments of inertia (a.u.)
------------------
642.597885018090 -190.338647090738 3.910842306017
-190.338647090738 1057.324102400870 5.449979245705
3.910842306017 5.449979245705 563.039954481089
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.029873 -0.419086 -0.419086 0.868044
1 0 1 0 0.022077 -0.108911 -0.108911 0.239899
1 0 0 1 -0.316399 -0.130603 -0.130603 -0.055192
2 2 0 0 -42.421213 -145.394107 -145.394107 248.367001
2 1 1 0 -0.971300 -48.869568 -48.869568 96.767836
2 1 0 1 1.615378 -0.157380 -0.157380 1.930138
2 0 2 0 -40.437746 -39.083150 -39.083150 37.728555
2 0 1 1 0.688249 0.901482 0.901482 -1.114715
2 0 0 2 -40.742453 -159.904324 -159.904324 279.066195
Line search:
step= 1.00 grad=-4.7D-05 hess=-3.5D-05 energy= -1357.226260 mode=negative
new step= 2.00 predicted energy= -1357.226413
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.63309945 -0.63725461 0.10424389
2 C 6.0000 0.00573678 0.03675881 -0.00025663
3 Cl 17.0000 0.80301516 0.31777969 -1.51439207
4 Cl 17.0000 0.86463659 0.31556239 1.48723635
5 H 1.0000 -1.82055084 -0.73497980 -1.21480575
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 249.4489635292
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8208184509 0.1064194657 -0.0190683472
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 86.8
Time prior to 1st pass: 86.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2262711462 -1.61D+03 8.52D-04 5.82D-04 88.1
d= 0,ls=0.0,diis 2 -1357.2264210019 -1.50D-04 1.81D-04 4.10D-05 89.4
d= 0,ls=0.0,diis 3 -1357.2264351782 -1.42D-05 2.10D-04 4.05D-06 90.8
d= 0,ls=0.0,diis 4 -1357.2264374502 -2.27D-06 1.23D-04 2.68D-06 92.1
d= 0,ls=0.0,diis 5 -1357.2264383354 -8.85D-07 8.70D-05 4.01D-07 93.4
d= 0,ls=0.0,diis 6 -1357.2264385846 -2.49D-07 1.15D-04 1.16D-07 94.7
d= 0,ls=0.0,diis 7 -1357.2264387634 -1.79D-07 4.49D-05 1.08D-08 96.0
d= 0,ls=0.0,diis 8 -1357.2264388126 -4.92D-08 1.05D-05 1.11D-09 97.4
d= 0,ls=0.0,diis 9 -1357.2264388151 -2.53D-09 3.42D-06 2.39D-10 98.7
Total DFT energy = -1357.226438815121
One electron energy = -2381.143952350080
Coulomb energy = 862.596090494832
Exchange-Corr. energy = -88.127540489040
Nuclear repulsion energy = 249.448963529167
Numeric. integr. density = 57.999999275784
Total iterative time = 11.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024982D+02
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024957D+02
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.973016D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038939D+01
MO Center= 5.8D-03, 3.7D-02, -2.6D-04, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564305 2 C s 37 0.463998 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638278D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615898 3 Cl s 65 0.496445 3 Cl s
64 -0.327310 3 Cl s 63 -0.121985 3 Cl s
67 0.050629 3 Cl s 84 0.035310 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635753D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615912 4 Cl s 100 0.496439 4 Cl s
99 -0.327309 4 Cl s 98 -0.121985 4 Cl s
102 0.050619 4 Cl s 119 0.032747 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093565D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597977 1 S s 3 0.516042 1 S s
2 -0.320427 1 S s 1 -0.119729 1 S s
5 0.046222 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363208D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.084150 3 Cl pz 69 -0.562967 3 Cl px
74 0.293896 3 Cl pz 70 -0.202216 3 Cl py
72 -0.152613 3 Cl px 73 -0.054818 3 Cl py
77 0.040414 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.360684D+00
MO Center= 8.7D-01, 3.2D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.059019 4 Cl pz 104 0.608918 4 Cl px
109 0.287083 4 Cl pz 105 0.202229 4 Cl py
107 0.165069 4 Cl px 108 0.054820 4 Cl py
112 0.039484 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357690D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.014855 3 Cl px 71 0.598518 3 Cl pz
70 0.383568 3 Cl py 72 0.275000 3 Cl px
74 0.162182 3 Cl pz 73 0.103937 3 Cl py
75 0.036605 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356673D+00
MO Center= 8.0D-01, 3.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.160764 3 Cl py 69 -0.433616 3 Cl px
73 0.314515 3 Cl py 72 -0.117491 3 Cl px
76 0.041729 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355170D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.988599 4 Cl px 106 -0.641494 4 Cl pz
105 0.382662 4 Cl py 107 0.267885 4 Cl px
109 -0.173828 4 Cl pz 108 0.103692 4 Cl py
110 0.035665 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354151D+00
MO Center= 8.6D-01, 3.2D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.161062 4 Cl py 104 -0.432085 4 Cl px
108 0.314596 4 Cl py 107 -0.117076 4 Cl px
111 0.041736 4 Cl py 106 0.026711 4 Cl pz
Vector 14 Occ=2.000000D+00 E=-6.015350D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.520218 1 S pz 10 0.441365 1 S px
9 0.278301 1 S pz 7 0.236108 1 S px
11 0.191543 1 S py 8 0.102466 1 S py
15 0.040933 1 S pz 13 0.035353 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013135D+00
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.482798 1 S px 12 -0.481186 1 S pz
7 0.258458 1 S px 9 -0.257609 1 S pz
11 0.193899 1 S py 8 0.103804 1 S py
13 0.037990 1 S px 15 -0.037224 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008840D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.654543 1 S py 8 0.350743 1 S py
10 -0.272569 1 S px 7 -0.146056 1 S px
14 0.048692 1 S py
Vector 17 Occ=2.000000D+00 E=-7.982392D-01
MO Center= 5.0D-01, 1.9D-01, -6.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.367529 3 Cl s 102 0.348871 4 Cl s
68 0.328279 3 Cl s 103 0.312903 4 Cl s
66 -0.248899 3 Cl s 41 0.239110 2 C s
101 -0.236428 4 Cl s 5 0.128875 1 S s
65 -0.123394 3 Cl s 100 -0.117144 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.345817D-01
MO Center= 7.3D-01, 2.8D-01, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.442290 4 Cl s 67 0.426870 3 Cl s
103 -0.414373 4 Cl s 68 0.402680 3 Cl s
101 0.296978 4 Cl s 66 -0.286643 3 Cl s
100 0.147663 4 Cl s 65 -0.142558 3 Cl s
44 -0.092536 2 C pz 119 0.087136 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.575625D-01
MO Center= -1.1D+00, -4.5D-01, -1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.563740 1 S s 6 0.370197 1 S s
4 -0.322987 1 S s 3 -0.174641 1 S s
67 -0.164569 3 Cl s 68 -0.164506 3 Cl s
103 -0.158904 4 Cl s 102 -0.156158 4 Cl s
66 0.109398 3 Cl s 101 0.104243 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.520848D-01
MO Center= 2.0D-02, 4.7D-03, -3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.330984 2 C s 45 0.318762 2 C s
103 -0.242277 4 Cl s 68 -0.228323 3 Cl s
102 -0.206520 4 Cl s 5 -0.187501 1 S s
67 -0.182866 3 Cl s 115 -0.171885 4 Cl pz
80 0.165562 3 Cl pz 6 -0.156010 1 S s
Vector 21 Occ=2.000000D+00 E=-3.405541D-01
MO Center= -2.2D-01, -8.6D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.265266 3 Cl pz 18 -0.221739 1 S pz
71 -0.164880 3 Cl pz 113 0.157768 4 Cl px
134 0.153127 5 H s 44 -0.152115 2 C pz
78 -0.142236 3 Cl px 6 -0.140589 1 S s
68 -0.139849 3 Cl s 15 -0.128468 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.047101D-01
MO Center= 1.2D-01, 4.2D-02, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.328679 4 Cl pz 16 0.219836 1 S px
78 -0.213109 3 Cl px 106 -0.205466 4 Cl pz
118 0.168051 4 Cl pz 42 -0.157464 2 C px
112 0.150966 4 Cl pz 44 -0.136254 2 C pz
69 0.135502 3 Cl px 81 -0.119535 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.654915D-01
MO Center= 4.3D-01, 1.8D-01, -5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.302137 3 Cl py 114 0.289974 4 Cl py
70 -0.186277 3 Cl py 43 0.177875 2 C py
105 -0.178765 4 Cl py 82 0.174464 3 Cl py
117 0.166168 4 Cl py 76 0.138632 3 Cl py
111 0.132897 4 Cl py 47 0.128422 2 C py
Vector 24 Occ=2.000000D+00 E=-2.554535D-01
MO Center= -7.3D-01, -2.9D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295510 1 S s 18 0.281197 1 S pz
80 0.250410 3 Cl pz 5 0.231532 1 S s
134 -0.194658 5 H s 113 0.193172 4 Cl px
15 0.165920 1 S pz 71 -0.156416 3 Cl pz
83 0.146888 3 Cl pz 4 -0.128168 1 S s
Vector 25 Occ=2.000000D+00 E=-2.049857D-01
MO Center= 8.2D-01, 3.1D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.386124 4 Cl py 79 0.371607 3 Cl py
117 -0.256186 4 Cl py 82 0.248644 3 Cl py
105 0.237495 4 Cl py 70 -0.228536 3 Cl py
111 -0.180504 4 Cl py 76 0.173855 3 Cl py
78 -0.141110 3 Cl px 113 0.120933 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.981371D-01
MO Center= 3.2D-01, 1.1D-01, 7.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.383407 4 Cl px 116 0.270722 4 Cl px
104 -0.237487 4 Cl px 16 0.219532 1 S px
78 0.180719 3 Cl px 110 0.181015 4 Cl px
115 -0.170095 4 Cl pz 114 0.127704 4 Cl py
118 -0.126897 4 Cl pz 81 0.121552 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.895864D-01
MO Center= 4.8D-01, 1.8D-01, -5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.372315 3 Cl px 81 0.273383 3 Cl px
115 0.234044 4 Cl pz 80 0.232422 3 Cl pz
69 -0.226627 3 Cl px 75 0.172503 3 Cl px
83 0.168772 3 Cl pz 113 -0.163293 4 Cl px
118 0.158880 4 Cl pz 106 -0.147348 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.524317D-01
MO Center= -1.1D+00, -4.3D-01, 6.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.456930 1 S py 20 0.275186 1 S py
14 0.227195 1 S py 16 -0.194522 1 S px
114 -0.176419 4 Cl py 79 -0.161206 3 Cl py
11 -0.156177 1 S py 117 -0.134423 4 Cl py
82 -0.125337 3 Cl py 19 -0.115642 1 S px
Vector 29 Occ=2.000000D+00 E= 1.712374D-02
MO Center= -1.9D-01, -5.4D-02, 7.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.540410 2 C py 47 0.459355 2 C py
43 0.329693 2 C py 24 -0.239395 1 S py
17 -0.228397 1 S py 86 -0.224400 3 Cl py
20 -0.222713 1 S py 39 0.215248 2 C py
50 -0.211508 2 C px 121 -0.197882 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.234668D-01
MO Center= -2.5D+00, -9.6D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.509624 1 S s 49 -6.475788 2 C s
136 -4.710916 5 H s 25 -1.920294 1 S pz
119 1.893140 4 Cl s 84 1.650720 3 Cl s
23 1.072471 1 S px 85 -0.568883 3 Cl px
122 -0.561701 4 Cl pz 120 -0.539465 4 Cl px
Vector 31 Occ=0.000000D+00 E= 1.559356D-01
MO Center= 2.2D-01, 9.4D-02, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.662114 1 S s 84 -5.198127 3 Cl s
50 4.883239 2 C px 119 -3.297289 4 Cl s
23 2.523791 1 S px 87 -2.140313 3 Cl pz
49 2.010559 2 C s 51 1.800535 2 C py
122 1.781403 4 Cl pz 136 -1.302857 5 H s
Vector 32 Occ=0.000000D+00 E= 1.651550D-01
MO Center= -3.9D-01, -1.5D-01, 4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.563573 4 Cl s 52 -2.930835 2 C pz
84 -2.759614 3 Cl s 49 -2.414747 2 C s
122 -1.973978 4 Cl pz 23 1.261933 1 S px
136 1.230945 5 H s 87 -1.119940 3 Cl pz
85 1.017588 3 Cl px 120 -1.013110 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.702520D-01
MO Center= -4.1D-01, -1.9D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.207135 3 Cl s 49 -5.100702 2 C s
52 4.918130 2 C pz 119 -4.201459 4 Cl s
87 2.168144 3 Cl pz 23 1.808474 1 S px
136 1.552670 5 H s 85 -1.537072 3 Cl px
22 1.145363 1 S s 120 1.124020 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.836866D-01
MO Center= -1.1D+00, -3.4D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.613056 2 C s 22 6.022934 1 S s
52 -4.624207 2 C pz 119 4.210502 4 Cl s
84 -3.981972 3 Cl s 50 2.761666 2 C px
25 1.992730 1 S pz 120 -1.641956 4 Cl px
23 1.565067 1 S px 51 1.123334 2 C py
Vector 35 Occ=0.000000D+00 E= 1.884941D-01
MO Center= -1.6D+00, -7.8D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.878867 1 S py 20 -1.061494 1 S py
51 -0.872869 2 C py 23 -0.816392 1 S px
86 0.552955 3 Cl py 121 0.489320 4 Cl py
119 -0.464309 4 Cl s 52 0.416270 2 C pz
50 0.399493 2 C px 19 0.397156 1 S px
Vector 36 Occ=0.000000D+00 E= 2.132430D-01
MO Center= 1.6D+00, 6.0D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.667702 4 Cl s 50 1.654600 2 C px
85 -1.152624 3 Cl px 22 1.030425 1 S s
49 0.976237 2 C s 122 0.958992 4 Cl pz
87 -0.820405 3 Cl pz 120 -0.770628 4 Cl px
45 0.733460 2 C s 51 0.609294 2 C py
Vector 37 Occ=0.000000D+00 E= 2.223020D-01
MO Center= 6.4D-01, 2.3D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.586002 1 S s 50 1.536315 2 C px
86 -1.358585 3 Cl py 24 1.296822 1 S py
121 -1.211300 4 Cl py 51 1.120425 2 C py
119 -1.105162 4 Cl s 49 -1.025013 2 C s
136 -0.940134 5 H s 25 -0.739790 1 S pz
Vector 38 Occ=0.000000D+00 E= 2.241265D-01
MO Center= -6.5D-01, -2.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.021637 1 S s 50 7.609579 2 C px
49 -4.855782 2 C s 119 -4.710730 4 Cl s
136 -4.075835 5 H s 25 -3.200986 1 S pz
23 2.953088 1 S px 51 2.957210 2 C py
84 -2.786215 3 Cl s 52 1.126965 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.312460D-01
MO Center= 8.1D-01, 3.2D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.473518 4 Cl py 86 -1.270676 3 Cl py
22 0.668456 1 S s 117 -0.665101 4 Cl py
82 0.573168 3 Cl py 120 -0.573944 4 Cl px
119 -0.534905 4 Cl s 85 0.438800 3 Cl px
50 0.409863 2 C px 116 0.280502 4 Cl px
Vector 40 Occ=0.000000D+00 E= 2.470723D-01
MO Center= 1.1D-01, 2.8D-02, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.629806 1 S s 136 -4.231017 5 H s
50 2.592875 2 C px 85 -2.096685 3 Cl px
119 -1.796580 4 Cl s 87 -1.602011 3 Cl pz
52 1.586240 2 C pz 25 -1.414768 1 S pz
120 1.131706 4 Cl px 51 1.025485 2 C py
Vector 41 Occ=0.000000D+00 E= 2.504233D-01
MO Center= -9.3D-01, -3.8D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.860974 1 S s 136 -6.216163 5 H s
25 -4.304885 1 S pz 50 3.150221 2 C px
120 -1.765848 4 Cl px 49 -1.721406 2 C s
21 1.623703 1 S pz 19 1.300100 1 S px
51 1.268826 2 C py 84 -1.265105 3 Cl s
Vector 42 Occ=0.000000D+00 E= 2.648496D-01
MO Center= -4.9D-01, -2.0D-01, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.636422 2 C s 119 -6.317867 4 Cl s
84 -3.024843 3 Cl s 50 2.746087 2 C px
22 -2.279773 1 S s 122 2.258578 4 Cl pz
52 1.881127 2 C pz 23 -1.864968 1 S px
87 -1.715269 3 Cl pz 45 -1.625522 2 C s
Vector 43 Occ=0.000000D+00 E= 2.886054D-01
MO Center= -5.7D-01, -8.9D-02, -5.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.856433 2 C pz 84 10.631859 3 Cl s
119 -10.248332 4 Cl s 25 -1.942295 1 S pz
85 -1.872223 3 Cl px 49 -1.860706 2 C s
22 1.757304 1 S s 120 1.696310 4 Cl px
21 -1.019718 1 S pz 50 0.810442 2 C px
Vector 44 Occ=0.000000D+00 E= 2.950385D-01
MO Center= 8.2D-02, -2.7D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.984146 2 C s 51 -3.956622 2 C py
50 2.687460 2 C px 84 -1.695931 3 Cl s
22 -1.673322 1 S s 86 1.680025 3 Cl py
121 1.533962 4 Cl py 119 -1.494320 4 Cl s
24 1.139708 1 S py 23 -0.899501 1 S px
Vector 45 Occ=0.000000D+00 E= 2.962487D-01
MO Center= -2.5D-01, 2.4D-01, 8.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.620265 2 C s 22 -6.572389 1 S s
84 -4.253456 3 Cl s 119 -3.631047 4 Cl s
50 2.401117 2 C px 51 2.039394 2 C py
135 1.628177 5 H s 23 -1.611650 1 S px
136 1.579445 5 H s 25 1.114060 1 S pz
Vector 46 Occ=0.000000D+00 E= 3.169236D-01
MO Center= -6.1D-01, -2.5D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.359444 2 C s 84 -6.450466 3 Cl s
22 -5.855576 1 S s 119 -3.936905 4 Cl s
136 2.124268 5 H s 23 -1.631989 1 S px
25 1.583392 1 S pz 52 -1.480072 2 C pz
85 1.461902 3 Cl px 46 1.151999 2 C px
Vector 47 Occ=0.000000D+00 E= 3.256784D-01
MO Center= 6.0D-03, 4.9D-03, -4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.851738 3 Cl s 22 3.753975 1 S s
50 2.966142 2 C px 119 -2.684179 4 Cl s
23 1.916701 1 S px 87 -1.634089 3 Cl pz
68 1.202516 3 Cl s 48 1.107053 2 C pz
51 1.059977 2 C py 83 1.015757 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.366559D-01
MO Center= -7.8D-02, 3.7D-02, 7.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.965111 2 C s 22 -23.122876 1 S s
50 -8.208695 2 C px 84 -4.967829 3 Cl s
23 -3.989781 1 S px 136 3.786958 5 H s
51 -3.579578 2 C py 119 -3.433164 4 Cl s
25 2.569142 1 S pz 85 2.010657 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.592904D-01
MO Center= 8.9D-02, 1.8D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 17.988764 1 S s 50 14.155061 2 C px
84 -13.733772 3 Cl s 119 -9.857828 4 Cl s
51 5.359837 2 C py 23 3.543118 1 S px
87 -3.503043 3 Cl pz 49 3.481600 2 C s
122 3.241657 4 Cl pz 52 -2.361310 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.896197D-01
MO Center= 5.1D-01, 4.1D-01, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -23.100806 4 Cl s 84 22.757634 3 Cl s
52 19.753114 2 C pz 87 4.358360 3 Cl pz
122 4.328912 4 Cl pz 120 4.012008 4 Cl px
85 -3.804502 3 Cl px 25 -1.772052 1 S pz
86 -1.210908 3 Cl py 121 1.192300 4 Cl py
Vector 51 Occ=0.000000D+00 E= 4.750106D-01
MO Center= -1.9D+00, -7.3D-01, 4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.208020 1 S s 21 2.653498 1 S pz
25 -2.618980 1 S pz 49 -2.375365 2 C s
136 -1.249912 5 H s 19 -0.923915 1 S px
23 0.904876 1 S px 6 -0.739096 1 S s
18 -0.692056 1 S pz 45 0.667774 2 C s
Vector 52 Occ=0.000000D+00 E= 5.018597D-01
MO Center= -1.7D+00, -6.5D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.450313 1 S py 24 -1.539123 1 S py
19 -1.129850 1 S px 17 -0.916829 1 S py
23 0.642309 1 S px 16 0.412786 1 S px
22 -0.358840 1 S s 49 0.345407 2 C s
47 -0.304787 2 C py 51 -0.178120 2 C py
Vector 53 Occ=0.000000D+00 E= 5.108039D-01
MO Center= -1.3D+00, -5.6D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.008220 1 S s 49 -8.814983 2 C s
50 4.875022 2 C px 136 -2.923821 5 H s
19 2.768765 1 S px 25 -2.213738 1 S pz
51 2.022846 2 C py 20 1.253946 1 S py
135 -1.154407 5 H s 52 -1.142221 2 C pz
Vector 54 Occ=0.000000D+00 E= 5.388718D-01
MO Center= -3.4D-01, -1.5D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.530694 1 S s 119 -5.843615 4 Cl s
52 4.469664 2 C pz 50 4.303681 2 C px
136 -1.755292 5 H s 25 -1.731454 1 S pz
51 1.676752 2 C py 84 1.614176 3 Cl s
49 -1.530928 2 C s 19 1.421014 1 S px
Vector 55 Occ=0.000000D+00 E= 5.562958D-01
MO Center= -1.2D+00, -4.1D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.457066 4 Cl s 52 -2.877175 2 C pz
84 -2.051731 3 Cl s 50 -0.880366 2 C px
22 -0.712029 1 S s 49 -0.581846 2 C s
32 0.572347 1 S d -1 122 -0.476397 4 Cl pz
25 0.471481 1 S pz 135 -0.399366 5 H s
Vector 56 Occ=0.000000D+00 E= 5.859984D-01
MO Center= 8.2D-01, 2.9D-01, 1.8D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.858179 1 S s 45 -2.478354 2 C s
19 1.396890 1 S px 83 1.302055 3 Cl pz
118 -1.278092 4 Cl pz 136 -1.218947 5 H s
81 -1.060168 3 Cl px 116 -1.011292 4 Cl px
49 -0.951587 2 C s 25 -0.905245 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.974018D-01
MO Center= -4.3D-01, -1.6D-01, -4.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.442340 3 Cl s 49 2.334080 2 C s
135 1.391296 5 H s 52 -1.324492 2 C pz
21 1.017959 1 S pz 50 0.848935 2 C px
19 0.483956 1 S px 82 -0.469521 3 Cl py
117 -0.463550 4 Cl py 136 -0.380755 5 H s
Vector 58 Occ=0.000000D+00 E= 6.091911D-01
MO Center= -1.2D+00, -5.1D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.006817 3 Cl s 49 -5.814153 2 C s
50 -5.228059 2 C px 135 -3.997165 5 H s
22 -3.916107 1 S s 119 3.236654 4 Cl s
21 -2.953091 1 S pz 52 2.335547 2 C pz
136 2.006132 5 H s 51 -1.962356 2 C py
Vector 59 Occ=0.000000D+00 E= 6.253567D-01
MO Center= 7.4D-01, 3.0D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.992065 3 Cl pz 119 -1.971216 4 Cl s
52 1.701549 2 C pz 84 1.584707 3 Cl s
85 -1.398923 3 Cl px 81 1.272439 3 Cl px
136 -1.070116 5 H s 87 -0.966461 3 Cl pz
46 -0.941601 2 C px 22 0.899641 1 S s
Vector 60 Occ=0.000000D+00 E= 6.281476D-01
MO Center= 6.9D-01, 2.5D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.269194 3 Cl py 86 -0.861484 3 Cl py
117 -0.809078 4 Cl py 116 0.609678 4 Cl px
118 -0.581442 4 Cl pz 119 0.546719 4 Cl s
121 0.542224 4 Cl py 79 -0.532053 3 Cl py
46 -0.510831 2 C px 120 -0.512013 4 Cl px
Vector 61 Occ=0.000000D+00 E= 6.299095D-01
MO Center= 6.3D-01, 2.1D-01, 1.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.179543 4 Cl s 22 2.056685 1 S s
118 2.063207 4 Cl pz 52 1.334371 2 C pz
120 1.115379 4 Cl px 50 1.077937 2 C px
46 1.071431 2 C px 49 -0.981571 2 C s
116 -0.972388 4 Cl px 84 0.904080 3 Cl s
Vector 62 Occ=0.000000D+00 E= 6.384387D-01
MO Center= 9.2D-01, 4.0D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.518443 4 Cl py 82 1.260388 3 Cl py
22 -1.030310 1 S s 121 -0.963383 4 Cl py
50 -0.893375 2 C px 86 -0.758428 3 Cl py
114 -0.719502 4 Cl py 79 -0.611158 3 Cl py
119 0.555185 4 Cl s 20 -0.530006 1 S py
Vector 63 Occ=0.000000D+00 E= 6.624495D-01
MO Center= 9.9D-01, 3.8D-01, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.120041 3 Cl s 119 -5.220213 4 Cl s
52 4.462199 2 C pz 48 2.401104 2 C pz
116 1.807638 4 Cl px 81 -1.575150 3 Cl px
118 1.352415 4 Cl pz 83 1.189184 3 Cl pz
87 0.972703 3 Cl pz 103 -0.949519 4 Cl s
Vector 64 Occ=0.000000D+00 E= 6.784641D-01
MO Center= 2.2D-01, 8.7D-02, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.428695 2 C s 84 -3.687364 3 Cl s
22 -2.755580 1 S s 119 -2.690489 4 Cl s
46 1.909230 2 C px 23 -1.150095 1 S px
19 1.120559 1 S px 83 -1.120586 3 Cl pz
81 0.880260 3 Cl px 116 0.819935 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.860031D-01
MO Center= 4.3D-01, 1.8D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.931150 3 Cl py 117 -0.905654 4 Cl py
86 -0.568654 3 Cl py 121 0.524251 4 Cl py
79 -0.482031 3 Cl py 114 0.469154 4 Cl py
49 -0.371307 2 C s 22 0.354590 1 S s
81 -0.348785 3 Cl px 93 -0.346763 3 Cl d -2
Vector 66 Occ=0.000000D+00 E= 7.081277D-01
MO Center= 3.4D-01, 1.2D-01, -2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.260900 2 C s 22 7.049761 1 S s
50 2.099601 2 C px 119 2.027802 4 Cl s
136 -1.768082 5 H s 19 1.216477 1 S px
25 -1.178537 1 S pz 52 -1.128807 2 C pz
21 0.939010 1 S pz 51 0.943134 2 C py
Vector 67 Occ=0.000000D+00 E= 7.196156D-01
MO Center= 6.1D-02, 1.2D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.402277 1 S s 51 0.585655 2 C py
117 0.576380 4 Cl py 19 0.557197 1 S px
49 -0.534162 2 C s 50 0.512761 2 C px
84 -0.514145 3 Cl s 20 -0.464756 1 S py
136 -0.408746 5 H s 128 -0.402095 4 Cl d -2
Vector 68 Occ=0.000000D+00 E= 7.303819D-01
MO Center= 8.6D-01, 3.1D-01, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.728282 3 Cl py 117 -0.694577 4 Cl py
22 0.537683 1 S s 49 -0.477311 2 C s
129 0.478721 4 Cl d -1 94 0.445781 3 Cl d -1
86 -0.380278 3 Cl py 79 -0.373013 3 Cl py
114 0.360516 4 Cl py 121 0.326770 4 Cl py
Vector 69 Occ=0.000000D+00 E= 7.427892D-01
MO Center= 5.6D-01, 2.2D-01, 8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.774014 3 Cl s 119 -3.972418 4 Cl s
52 2.974301 2 C pz 48 1.940080 2 C pz
49 -1.709413 2 C s 22 1.577808 1 S s
83 1.077557 3 Cl pz 118 0.887618 4 Cl pz
87 0.772327 3 Cl pz 122 0.675837 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.734893D-01
MO Center= 1.8D-01, 8.6D-02, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.412034 2 C py 47 -0.993883 2 C py
43 0.757570 2 C py 24 -0.505866 1 S py
50 -0.470502 2 C px 86 -0.452941 3 Cl py
121 -0.437246 4 Cl py 49 -0.417526 2 C s
46 0.378313 2 C px 23 0.309969 1 S px
Vector 71 Occ=0.000000D+00 E= 7.987422D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.488015 1 S s 136 2.019326 5 H s
135 -1.974621 5 H s 5 -1.464025 1 S s
49 -1.455553 2 C s 50 1.066487 2 C px
25 0.887048 1 S pz 21 -0.834336 1 S pz
22 -0.813564 1 S s 46 0.736964 2 C px
Vector 72 Occ=0.000000D+00 E= 8.436522D-01
MO Center= 1.9D-01, 6.8D-02, 6.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.360878 3 Cl s 119 -2.239360 4 Cl s
52 2.185685 2 C pz 21 -1.207614 1 S pz
48 1.167994 2 C pz 83 1.078180 3 Cl pz
85 -0.978376 3 Cl px 120 0.978742 4 Cl px
118 0.929397 4 Cl pz 81 0.655840 3 Cl px
Vector 73 Occ=0.000000D+00 E= 9.241413D-01
MO Center= -7.9D-01, -2.9D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.427311 3 Cl s 52 4.164952 2 C pz
119 -2.607447 4 Cl s 6 -2.170177 1 S s
50 -1.868850 2 C px 49 -1.716171 2 C s
25 -1.418007 1 S pz 87 1.404903 3 Cl pz
134 1.267307 5 H s 46 -1.233714 2 C px
Vector 74 Occ=0.000000D+00 E= 9.477274D-01
MO Center= 2.9D-01, 1.4D-01, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.988733 4 Cl s 22 5.559294 1 S s
50 3.880223 2 C px 45 3.809086 2 C s
6 -2.076513 1 S s 23 1.915745 1 S px
84 -1.892531 3 Cl s 52 1.346743 2 C pz
51 1.306111 2 C py 122 1.161770 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.740926D-01
MO Center= -1.5D-01, 1.6D-02, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.016215 2 C py 51 -1.324805 2 C py
46 -0.881383 2 C px 49 -0.874607 2 C s
82 -0.782646 3 Cl py 84 0.760569 3 Cl s
117 -0.674550 4 Cl py 86 0.612769 3 Cl py
24 0.578869 1 S py 43 -0.577667 2 C py
Vector 76 Occ=0.000000D+00 E= 9.821082D-01
MO Center= -3.6D-01, -1.2D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.694357 4 Cl s 52 -5.374300 2 C pz
84 -5.105168 3 Cl s 6 -2.798229 1 S s
50 -2.009589 2 C px 46 -1.581655 2 C px
122 -1.562367 4 Cl pz 48 -1.428274 2 C pz
134 1.180343 5 H s 120 -1.126681 4 Cl px
Vector 77 Occ=0.000000D+00 E= 1.030742D+00
MO Center= -9.7D-01, -3.6D-01, -3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.636466 3 Cl s 22 -5.155097 1 S s
50 -4.593165 2 C px 6 -3.283337 1 S s
52 1.918481 2 C pz 51 -1.758830 2 C py
87 1.603919 3 Cl pz 48 1.585705 2 C pz
119 1.494800 4 Cl s 19 -1.292564 1 S px
Vector 78 Occ=0.000000D+00 E= 1.045246D+00
MO Center= -1.6D+00, -5.7D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.908339 1 S s 49 -1.514838 2 C s
141 1.139668 5 H py 50 1.062287 2 C px
84 -0.785239 3 Cl s 32 0.718136 1 S d -1
47 0.622832 2 C py 20 -0.571208 1 S py
45 0.523060 2 C s 24 0.503041 1 S py
Vector 79 Occ=0.000000D+00 E= 1.065521D+00
MO Center= -8.4D-02, -1.3D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.898643 2 C s 22 -6.761749 1 S s
45 -3.161110 2 C s 119 -2.750869 4 Cl s
50 -1.958565 2 C px 23 -1.824911 1 S px
41 1.755942 2 C s 6 1.490641 1 S s
52 1.269267 2 C pz 51 -1.008068 2 C py
Vector 80 Occ=0.000000D+00 E= 1.070584D+00
MO Center= -1.5D-01, -1.5D-02, -9.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.770755 2 C pz 84 -2.377942 3 Cl s
52 -2.196171 2 C pz 68 2.037129 3 Cl s
6 1.799237 1 S s 49 1.653043 2 C s
103 -1.522524 4 Cl s 22 -1.295156 1 S s
25 1.230052 1 S pz 21 -1.156200 1 S pz
Vector 81 Occ=0.000000D+00 E= 1.080468D+00
MO Center= 3.8D-01, 2.2D-01, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.230435 2 C px 22 -2.726039 1 S s
50 -2.289398 2 C px 6 2.165022 1 S s
47 1.672468 2 C py 119 1.550669 4 Cl s
103 -1.368758 4 Cl s 16 1.283827 1 S px
49 0.958427 2 C s 51 -0.910824 2 C py
Vector 82 Occ=0.000000D+00 E= 1.107867D+00
MO Center= -1.3D+00, -5.1D-01, -5.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.387612 2 C s 6 -3.710729 1 S s
84 -3.169312 3 Cl s 22 -2.740107 1 S s
45 2.390190 2 C s 19 -1.742103 1 S px
52 -1.502489 2 C pz 46 -1.118702 2 C px
5 1.042174 1 S s 135 1.044944 5 H s
Vector 83 Occ=0.000000D+00 E= 1.254661D+00
MO Center= 8.8D-03, -2.7D-03, 7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.912025 2 C d -2 62 -0.881505 2 C d 2
119 0.579109 4 Cl s 129 0.475616 4 Cl d -1
31 0.425393 1 S d -2 35 -0.423928 1 S d 2
117 -0.362349 4 Cl py 20 0.356484 1 S py
59 0.331077 2 C d -1 22 -0.315115 1 S s
Vector 84 Occ=0.000000D+00 E= 1.274874D+00
MO Center= 8.8D-02, 2.3D-02, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.180167 2 C d -1 84 -0.604776 3 Cl s
119 0.558905 4 Cl s 94 0.520104 3 Cl d -1
82 0.472786 3 Cl py 61 0.462906 2 C d 1
52 -0.452656 2 C pz 117 -0.327960 4 Cl py
128 0.297774 4 Cl d -2 129 0.286961 4 Cl d -1
Vector 85 Occ=0.000000D+00 E= 1.320082D+00
MO Center= 9.1D-02, 2.5D-02, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.251583 1 S s 6 -2.782508 1 S s
46 -2.572283 2 C px 103 2.515033 4 Cl s
119 -2.482361 4 Cl s 84 -2.218623 3 Cl s
50 2.109664 2 C px 68 1.865733 3 Cl s
102 -1.734234 4 Cl s 45 1.442706 2 C s
Vector 86 Occ=0.000000D+00 E= 1.386613D+00
MO Center= 8.5D-01, 3.2D-01, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.116257 3 Cl s 68 -4.468138 3 Cl s
119 -4.486821 4 Cl s 103 3.708075 4 Cl s
52 3.603674 2 C pz 48 -3.068248 2 C pz
67 2.243092 3 Cl s 102 -1.845503 4 Cl s
87 1.611628 3 Cl pz 83 -1.430602 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.498998D+00
MO Center= 2.6D-01, 1.2D-01, 6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.479501 2 C s 49 -4.807605 2 C s
103 -4.538049 4 Cl s 119 2.843799 4 Cl s
6 -2.074873 1 S s 68 -1.986178 3 Cl s
84 1.866299 3 Cl s 118 1.632233 4 Cl pz
48 1.534525 2 C pz 41 -1.421026 2 C s
Vector 88 Occ=0.000000D+00 E= 1.510888D+00
MO Center= -1.3D+00, -5.1D-01, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.447225 1 S s 142 -2.378007 5 H pz
135 -2.274144 5 H s 18 -2.223707 1 S pz
134 -2.027566 5 H s 22 -1.734596 1 S s
68 1.739057 3 Cl s 45 -1.505429 2 C s
48 1.400561 2 C pz 33 1.205650 1 S d 0
Vector 89 Occ=0.000000D+00 E= 1.539751D+00
MO Center= 6.9D-02, 6.3D-02, 2.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.533934 2 C px 68 -2.178986 3 Cl s
60 2.165714 2 C d 0 16 1.723622 1 S px
22 -1.533231 1 S s 6 1.272411 1 S s
50 -1.189523 2 C px 103 -1.134490 4 Cl s
49 0.991117 2 C s 47 0.973685 2 C py
Vector 90 Occ=0.000000D+00 E= 1.559501D+00
MO Center= -4.6D-01, -1.6D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.333734 2 C s 45 4.189260 2 C s
68 -2.777077 3 Cl s 84 1.956709 3 Cl s
119 1.771799 4 Cl s 48 -1.756953 2 C pz
61 1.673681 2 C d 1 142 -1.592724 5 H pz
134 -1.573556 5 H s 18 -1.547790 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.895005D+00
MO Center= -1.6D+00, -6.3D-01, 9.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.902845 1 S py 14 -1.675668 1 S py
20 -1.187212 1 S py 16 -0.767471 1 S px
13 0.682581 1 S px 24 0.561383 1 S py
19 0.473287 1 S px 11 0.386868 1 S py
23 -0.267646 1 S px 50 -0.225562 2 C px
Vector 92 Occ=0.000000D+00 E= 2.030487D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.417238 1 S pz 6 -2.053944 1 S s
134 1.832574 5 H s 15 -1.821686 1 S pz
84 1.605566 3 Cl s 21 -1.285871 1 S pz
52 0.932926 2 C pz 142 0.891876 5 H pz
49 -0.877846 2 C s 45 0.868268 2 C s
Vector 93 Occ=0.000000D+00 E= 2.154273D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.108964 1 S s 49 -3.664654 2 C s
16 -3.126014 1 S px 50 2.845462 2 C px
45 2.540144 2 C s 6 -2.159545 1 S s
46 -1.802181 2 C px 13 1.658384 1 S px
136 -1.662157 5 H s 17 -1.295939 1 S py
Vector 94 Occ=0.000000D+00 E= 2.385176D+00
MO Center= -1.3D+00, -5.1D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.933188 1 S d -1 32 -0.685296 1 S d -1
114 0.528699 4 Cl py 111 -0.522051 4 Cl py
79 -0.399886 3 Cl py 29 0.397290 1 S d 1
76 0.392753 3 Cl py 117 -0.315598 4 Cl py
34 -0.290875 1 S d 1 119 -0.268822 4 Cl s
Vector 95 Occ=0.000000D+00 E= 2.404336D+00
MO Center= -1.4D+00, -5.3D-01, 2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.918706 1 S s 134 -0.802783 5 H s
28 -0.784761 1 S d 0 33 0.787850 1 S d 0
45 -0.535032 2 C s 110 -0.469755 4 Cl px
21 -0.436317 1 S pz 113 0.421477 4 Cl px
29 0.411521 1 S d 1 30 -0.390810 1 S d 2
Vector 96 Occ=0.000000D+00 E= 2.446875D+00
MO Center= -1.4D+00, -5.6D-01, 4.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.750805 1 S d -2 30 -0.741806 1 S d 2
31 -0.619304 1 S d -2 35 0.620430 1 S d 2
79 0.404778 3 Cl py 76 -0.370669 3 Cl py
47 0.322968 2 C py 82 -0.267650 3 Cl py
114 0.247741 4 Cl py 58 -0.238522 2 C d -2
Vector 97 Occ=0.000000D+00 E= 2.456168D+00
MO Center= 6.3D-01, 2.4D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.388236 3 Cl py 76 1.317503 3 Cl py
114 -1.239274 4 Cl py 111 1.178809 4 Cl py
82 0.764045 3 Cl py 117 0.684321 4 Cl py
70 -0.524584 3 Cl py 78 0.478319 3 Cl px
105 -0.469783 4 Cl py 75 -0.454698 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.470439D+00
MO Center= 2.3D-01, 8.5D-02, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.226357 3 Cl s 78 1.062378 3 Cl px
75 -1.014976 3 Cl px 113 -0.984382 4 Cl px
110 0.942909 4 Cl px 81 -0.800467 3 Cl px
22 -0.772678 1 S s 115 0.738581 4 Cl pz
116 0.678052 4 Cl px 112 -0.662611 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.495141D+00
MO Center= 5.9D-01, 2.2D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.372863 4 Cl py 111 1.259848 4 Cl py
79 1.208565 3 Cl py 76 -1.107206 3 Cl py
117 0.770693 4 Cl py 82 -0.680152 3 Cl py
78 -0.494664 3 Cl px 105 -0.495279 4 Cl py
113 0.484105 4 Cl px 75 0.456068 3 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523048D+00
MO Center= 3.4D-01, 1.3D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.353531 5 H s 49 1.293188 2 C s
78 -1.183674 3 Cl px 113 -1.137551 4 Cl px
22 -1.031827 1 S s 75 1.020902 3 Cl px
110 0.961055 4 Cl px 16 -0.884840 1 S px
33 0.866966 1 S d 0 46 -0.834270 2 C px
Vector 101 Occ=0.000000D+00 E= 2.547552D+00
MO Center= 2.6D-01, 8.7D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.597096 3 Cl s 52 2.344959 2 C pz
119 -2.039678 4 Cl s 80 -1.400297 3 Cl pz
115 -1.142814 4 Cl pz 77 1.087057 3 Cl pz
112 0.876221 4 Cl pz 49 -0.733256 2 C s
83 0.671088 3 Cl pz 61 0.620715 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.551538D+00
MO Center= -1.9D-01, -8.0D-02, 8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.275913 5 H s 22 -1.136544 1 S s
16 1.091093 1 S px 45 -1.039324 2 C s
49 1.040476 2 C s 119 1.042273 4 Cl s
50 -0.948619 2 C px 115 0.949173 4 Cl pz
33 -0.882568 1 S d 0 46 0.871510 2 C px
Vector 103 Occ=0.000000D+00 E= 2.598509D+00
MO Center= 7.6D-01, 3.0D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.554093 3 Cl d -2 89 0.536200 3 Cl d -1
124 0.428685 4 Cl d -1 114 -0.410914 4 Cl py
92 -0.407627 3 Cl d 2 93 -0.359146 3 Cl d -2
111 0.360891 4 Cl py 94 -0.337824 3 Cl d -1
123 -0.330872 4 Cl d -2 119 -0.288982 4 Cl s
Vector 104 Occ=0.000000D+00 E= 2.601799D+00
MO Center= 8.6D-01, 3.1D-01, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.597999 4 Cl d -2 22 0.555236 1 S s
127 -0.501806 4 Cl d 2 92 -0.409153 3 Cl d 2
88 0.396085 3 Cl d -2 124 -0.392850 4 Cl d -1
128 -0.386360 4 Cl d -2 79 -0.355557 3 Cl py
132 0.319299 4 Cl d 2 76 0.311877 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.612410D+00
MO Center= 6.6D-02, 3.7D-02, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.747336 2 C s 22 -1.233132 1 S s
84 -1.126277 3 Cl s 18 0.905558 1 S pz
6 -0.707316 1 S s 52 -0.613497 2 C pz
80 0.605188 3 Cl pz 34 -0.570771 1 S d 1
61 -0.570525 2 C d 1 115 0.531273 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.634633D+00
MO Center= 5.8D-01, 2.3D-01, -8.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.844353 4 Cl s 49 -1.424518 2 C s
52 -1.330659 2 C pz 22 1.152428 1 S s
84 -1.034398 3 Cl s 115 0.779445 4 Cl pz
134 0.725107 5 H s 78 -0.653601 3 Cl px
92 0.655369 3 Cl d 2 112 -0.577484 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.663866D+00
MO Center= 3.1D-01, 1.0D-01, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.287933 3 Cl s 52 1.747840 2 C pz
119 -1.494358 4 Cl s 49 -1.485745 2 C s
22 1.322012 1 S s 25 -0.788870 1 S pz
48 -0.785575 2 C pz 134 0.774166 5 H s
80 -0.728997 3 Cl pz 113 -0.705983 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.696508D+00
MO Center= 8.0D-01, 3.0D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.562868 4 Cl d -1 89 0.548211 3 Cl d -1
129 -0.487079 4 Cl d -1 94 -0.474970 3 Cl d -1
123 0.433852 4 Cl d -2 59 -0.426439 2 C d -1
88 -0.386337 3 Cl d -2 128 -0.366234 4 Cl d -2
93 0.325912 3 Cl d -2 92 0.311360 3 Cl d 2
Vector 109 Occ=0.000000D+00 E= 2.702120D+00
MO Center= 7.3D-01, 2.7D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.787917 2 C s 119 -2.257766 4 Cl s
84 -2.163148 3 Cl s 6 1.223754 1 S s
45 -1.215294 2 C s 50 1.053315 2 C px
16 0.955892 1 S px 80 0.855994 3 Cl pz
115 -0.835645 4 Cl pz 113 -0.712222 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.735701D+00
MO Center= 7.7D-01, 3.0D-01, -7.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.688954 3 Cl d -1 124 -0.660933 4 Cl d -1
47 0.622899 2 C py 94 -0.592887 3 Cl d -1
129 0.561023 4 Cl d -1 49 -0.394232 2 C s
22 0.278133 1 S s 46 -0.269532 2 C px
123 -0.257154 4 Cl d -2 91 0.249921 3 Cl d 1
Vector 111 Occ=0.000000D+00 E= 2.764588D+00
MO Center= 6.4D-01, 2.3D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.347713 5 H s 84 1.333565 3 Cl s
18 1.039940 1 S pz 6 -0.931582 1 S s
52 0.805714 2 C pz 125 0.794280 4 Cl d 0
130 -0.769278 4 Cl d 0 119 -0.730362 4 Cl s
90 -0.685166 3 Cl d 0 95 0.668449 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.804098D+00
MO Center= -1.2D+00, -4.9D-01, -9.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.258596 5 H s 119 2.201536 4 Cl s
49 -1.686513 2 C s 6 -1.542476 1 S s
133 -1.463062 5 H s 135 -1.317535 5 H s
18 1.159830 1 S pz 142 0.993011 5 H pz
50 -0.983365 2 C px 52 -0.924174 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.895029D+00
MO Center= 2.0D-01, 8.7D-02, 4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.168318 1 S s 46 2.415917 2 C px
45 -2.155421 2 C s 16 1.693930 1 S px
47 0.996160 2 C py 49 0.856423 2 C s
19 0.799802 1 S px 13 -0.726363 1 S px
17 0.670848 1 S py 113 -0.627849 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.946737D+00
MO Center= 3.4D-01, 1.5D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.774837 2 C pz 84 2.173729 3 Cl s
119 -1.861677 4 Cl s 103 -1.814483 4 Cl s
68 1.785458 3 Cl s 52 1.337461 2 C pz
18 -0.944807 1 S pz 134 -0.907001 5 H s
6 0.900115 1 S s 115 0.850057 4 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.035666D+00
MO Center= 3.1D-02, 3.5D-02, -2.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.519315 2 C py 39 -1.215660 2 C py
47 -0.948798 2 C py 51 0.780303 2 C py
42 -0.616211 2 C px 38 0.510754 2 C px
46 0.511550 2 C px 45 0.420162 2 C s
86 -0.345439 3 Cl py 24 -0.329612 1 S py
Vector 116 Occ=0.000000D+00 E= 3.107880D+00
MO Center= 3.8D-01, 1.7D-01, -4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.500756 2 C s 49 -2.430516 2 C s
68 -2.335410 3 Cl s 103 -2.197253 4 Cl s
22 1.829621 1 S s 80 -1.559109 3 Cl pz
6 -1.437179 1 S s 16 -1.381437 1 S px
115 1.378220 4 Cl pz 77 0.943552 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.471180D+00
MO Center= -3.1D-02, 1.6D-02, -7.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.041220 2 C px 68 -2.017965 3 Cl s
45 1.588355 2 C s 80 -1.449637 3 Cl pz
49 -1.413076 2 C s 38 -1.195663 2 C px
103 -1.163447 4 Cl s 16 1.057923 1 S px
60 1.041108 2 C d 0 6 0.926551 1 S s
Vector 118 Occ=0.000000D+00 E= 3.548997D+00
MO Center= 1.2D-01, 7.6D-02, 9.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.287301 2 C pz 103 -2.178853 4 Cl s
115 1.608023 4 Cl pz 68 1.574314 3 Cl s
40 -1.312295 2 C pz 48 1.193867 2 C pz
61 -1.156559 2 C d 1 80 1.158385 3 Cl pz
113 0.935054 4 Cl px 119 0.873536 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.573950D+00
MO Center= -1.8D-02, 1.8D-02, -2.9D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.951928 2 C d -1 59 -0.679603 2 C d -1
53 0.389370 2 C d -2 57 -0.378642 2 C d 2
56 0.365201 2 C d 1 119 -0.270780 4 Cl s
58 -0.267026 2 C d -2 62 0.264484 2 C d 2
117 0.215040 4 Cl py 52 0.209716 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.583949D+00
MO Center= 2.6D-02, 3.9D-02, 2.2D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -0.728669 2 C d 2 53 0.723568 2 C d -2
58 -0.529980 2 C d -2 54 -0.506554 2 C d -1
62 0.506390 2 C d 2 59 0.363960 2 C d -1
56 -0.208684 2 C d 1 82 0.180173 3 Cl py
94 0.169074 3 Cl d -1 35 0.155913 1 S d 2
Vector 121 Occ=0.000000D+00 E= 3.611825D+00
MO Center= -1.4D-02, 2.5D-02, -6.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.056719 2 C s 22 1.905946 1 S s
50 0.718820 2 C px 53 0.714238 2 C d -2
57 0.695631 2 C d 2 55 0.495414 2 C d 0
58 -0.467096 2 C d -2 62 -0.438938 2 C d 2
23 0.417841 1 S px 80 -0.419108 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.836260D+00
MO Center= -2.1D-01, -5.5D-02, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.130681 3 Cl s 61 -1.082699 2 C d 1
56 1.035231 2 C d 1 49 0.820087 2 C s
18 0.772613 1 S pz 52 -0.531055 2 C pz
59 0.430571 2 C d -1 54 -0.399950 2 C d -1
137 -0.363932 5 H px 135 0.344589 5 H s
Vector 123 Occ=0.000000D+00 E= 3.845281D+00
MO Center= 4.0D-02, 5.4D-02, -4.9D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.291844 2 C d 0 22 1.266400 1 S s
55 1.068128 2 C d 0 6 -0.800643 1 S s
45 0.777732 2 C s 49 -0.756976 2 C s
62 0.640651 2 C d 2 46 -0.600367 2 C px
58 0.585761 2 C d -2 16 -0.574852 1 S px
Vector 124 Occ=0.000000D+00 E= 3.912433D+00
MO Center= -1.8D+00, -7.3D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.140626 5 H py 141 -0.743076 5 H py
137 -0.492321 5 H px 140 0.323278 5 H px
119 0.274349 4 Cl s 84 -0.246671 3 Cl s
20 0.238728 1 S py 52 -0.227433 2 C pz
32 -0.129857 1 S d -1 19 -0.104210 1 S px
Vector 125 Occ=0.000000D+00 E= 4.001918D+00
MO Center= -1.8D+00, -7.1D-01, -1.2D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.430467 1 S s 142 -1.057933 5 H pz
139 0.999932 5 H pz 135 -0.805775 5 H s
119 -0.766244 4 Cl s 52 0.751255 2 C pz
18 -0.707870 1 S pz 137 -0.704739 5 H px
84 0.661665 3 Cl s 136 0.537511 5 H s
Vector 126 Occ=0.000000D+00 E= 4.120273D+00
MO Center= -1.6D+00, -6.2D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.952305 4 Cl s 49 1.821629 2 C s
135 1.078156 5 H s 142 0.934936 5 H pz
6 -0.907247 1 S s 52 0.845776 2 C pz
137 -0.839267 5 H px 139 -0.807018 5 H pz
140 0.689964 5 H px 61 0.616191 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.275667D+00
MO Center= -1.6D+00, -6.3D-01, 8.3D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.019978 1 S s 3 -2.561996 1 S s
5 -1.890443 1 S s 50 0.995455 2 C px
6 0.918612 1 S s 22 0.758952 1 S s
84 -0.657183 3 Cl s 2 0.456273 1 S s
18 0.441036 1 S pz 134 0.435257 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012082D+01
MO Center= 8.3D-01, 3.2D-01, -8.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.248168 3 Cl s 101 2.256107 4 Cl s
49 2.080454 2 C s 65 -1.890623 3 Cl s
100 -1.897580 4 Cl s 84 -1.826820 3 Cl s
119 -1.575359 4 Cl s 67 -1.465426 3 Cl s
102 -1.470889 4 Cl s 103 1.381545 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018546D+01
MO Center= 8.5D-01, 3.2D-01, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.271347 3 Cl s 101 -2.262327 4 Cl s
84 -2.144491 3 Cl s 119 2.122749 4 Cl s
65 -1.902538 3 Cl s 100 1.895291 4 Cl s
52 -1.570812 2 C pz 67 -1.472034 3 Cl s
102 1.465888 4 Cl s 68 1.259453 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767306D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.275131 1 S py 8 -1.123748 1 S py
14 -0.876764 1 S py 17 0.549774 1 S py
10 -0.516522 1 S px 7 0.455207 1 S px
13 0.354947 1 S px 20 -0.316928 1 S py
16 -0.220792 1 S px 24 0.157345 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783144D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.387178 1 S pz 9 -1.209000 1 S pz
15 -1.030990 1 S pz 18 0.975568 1 S pz
6 -0.479600 1 S s 134 0.406903 5 H s
22 -0.403121 1 S s 21 -0.349535 1 S pz
50 -0.302763 2 C px 84 0.267524 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.797667D+01
MO Center= -1.6D+00, -6.3D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.725385 1 S s 10 -1.302468 1 S px
49 -1.256698 2 C s 7 1.122433 1 S px
16 -1.114470 1 S px 13 1.046401 1 S px
45 0.979426 2 C s 6 -0.931864 1 S s
50 0.722551 2 C px 46 -0.632130 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371010D+01
MO Center= 9.2D-03, 3.7D-02, -4.8D-04, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174448 2 C s 36 2.020025 2 C s
49 1.065219 2 C s 22 -1.015435 1 S s
45 -0.696808 2 C s 41 0.550972 2 C s
50 -0.417948 2 C px 23 -0.309813 1 S px
74 0.181889 3 Cl pz 109 -0.179059 4 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609659D+01
MO Center= 8.4D-01, 3.2D-01, -6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.337753 3 Cl py 70 2.313383 3 Cl py
108 2.258604 4 Cl py 105 2.235006 4 Cl py
76 -1.639147 3 Cl py 111 -1.583313 4 Cl py
79 0.849051 3 Cl py 114 0.819456 4 Cl py
72 -0.814366 3 Cl px 69 -0.805873 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614310D+01
MO Center= 8.3D-01, 3.2D-01, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.218224 4 Cl py 105 -2.196036 4 Cl py
73 2.135393 3 Cl py 70 2.114088 3 Cl py
111 1.561415 4 Cl py 76 -1.503496 3 Cl py
107 1.084208 4 Cl px 104 1.073350 4 Cl px
72 -1.062413 3 Cl px 69 -1.051802 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620503D+01
MO Center= 8.3D-01, 3.1D-01, 9.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.741316 4 Cl px 104 -1.724661 4 Cl px
72 1.652503 3 Cl px 69 1.636768 3 Cl px
109 1.539662 4 Cl pz 106 1.525507 4 Cl pz
74 1.376225 3 Cl pz 71 1.363610 3 Cl pz
110 1.227281 4 Cl px 75 -1.165500 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633671D+01
MO Center= 8.5D-01, 3.2D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.152712 3 Cl px 69 2.135271 3 Cl px
107 1.976708 4 Cl px 104 1.960699 4 Cl px
75 -1.541944 3 Cl px 110 -1.416334 4 Cl px
74 1.110710 3 Cl pz 71 1.101353 3 Cl pz
109 -1.086810 4 Cl pz 106 -1.077646 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.709729D+01
MO Center= 8.1D-01, 3.1D-01, 4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.010188 4 Cl pz 109 2.011625 4 Cl pz
71 1.975479 3 Cl pz 74 1.976773 3 Cl pz
112 -1.541811 4 Cl pz 77 -1.516697 3 Cl pz
104 1.476995 4 Cl px 107 1.478425 4 Cl px
69 -1.348110 3 Cl px 72 -1.349366 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.752523D+01
MO Center= 8.2D-01, 3.1D-01, -7.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.320345 3 Cl pz 74 2.314317 3 Cl pz
106 -2.182238 4 Cl pz 109 -2.176711 4 Cl pz
49 1.953725 2 C s 77 -1.813014 3 Cl pz
45 -1.765706 2 C s 112 1.702932 4 Cl pz
80 1.330353 3 Cl pz 115 -1.235659 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895732D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880741 1 S s 1 -1.538809 1 S s
3 -1.365811 1 S s 4 0.912675 1 S s
5 -0.415415 1 S s 50 0.217273 2 C px
6 0.209981 1 S s 22 0.157047 1 S s
84 -0.137941 3 Cl s 18 0.091976 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162273D+02
MO Center= 8.3D-01, 3.2D-01, -1.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.361823 4 Cl s 64 1.350973 3 Cl s
98 -1.095084 4 Cl s 63 -1.086348 3 Cl s
100 -1.033137 4 Cl s 65 -1.024990 3 Cl s
101 0.706500 4 Cl s 66 0.701038 3 Cl s
49 0.490123 2 C s 84 -0.430263 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162917D+02
MO Center= 8.3D-01, 3.2D-01, -2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.362358 3 Cl s 99 -1.351464 4 Cl s
63 -1.095200 3 Cl s 98 1.086454 4 Cl s
65 -1.035800 3 Cl s 100 1.027433 4 Cl s
66 0.711179 3 Cl s 101 -0.705323 4 Cl s
84 -0.512708 3 Cl s 119 0.505485 4 Cl s
center of mass
--------------
x = 0.07130755 y = 0.02422672 z = 0.01900779
moments of inertia (a.u.)
------------------
642.454391976158 -189.385577468819 2.912072575469
-189.385577468819 1058.839968229740 5.913930457644
2.912072575469 5.913930457644 563.076855107649
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.026671 -0.397074 -0.397074 0.820818
1 0 1 0 0.028583 -0.038918 -0.038918 0.106419
1 0 0 1 -0.317193 -0.149063 -0.149063 -0.019068
2 2 0 0 -42.392564 -145.573113 -145.573113 248.753663
2 1 1 0 -0.983955 -48.642465 -48.642465 96.300976
2 1 0 1 1.588082 -0.411233 -0.411233 2.410548
2 0 2 0 -40.467918 -38.902373 -38.902373 37.336827
2 0 1 1 0.693734 1.012584 1.012584 -1.331434
2 0 0 2 -40.741675 -160.069020 -160.069020 279.396364
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.086110 -1.204237 0.196992 -0.003142 0.000781 0.001379
2 C 0.010841 0.069464 -0.000485 0.004789 -0.006693 -0.002173
3 Cl 1.517479 0.600517 -2.861786 -0.001254 0.002183 0.000068
4 Cl 1.633926 0.596326 2.810469 -0.000438 0.002963 0.001668
5 H -3.440342 -1.388910 -2.295650 0.000045 0.000765 -0.000942
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.64 |
----------------------------------------
| WALL | 0.00 | 5.64 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1357.22643882 -2.6D-04 0.00456 0.00208 0.01595 0.04675 106.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77511 0.00230
2 Stretch 1 5 1.33588 0.00086
3 Stretch 2 3 1.73414 -0.00028
4 Stretch 2 4 1.74014 0.00168
5 Bend 1 2 3 122.50644 0.00001
6 Bend 1 2 4 117.78817 0.00011
7 Bend 2 1 5 95.69293 -0.00062
8 Bend 3 2 4 119.56938 0.00040
9 Torsion 3 2 1 5 -0.87643 0.00362
10 Torsion 4 2 1 5 -176.61440 -0.00456
Limiting step in negative mode 1 eval=-5.5D-02 grad=-5.8D-03 step= 9.0D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 106.9
Time prior to 1st pass: 106.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2264605285 -1.61D+03 1.95D-03 2.65D-03 108.2
d= 0,ls=0.0,diis 2 -1357.2271347822 -6.74D-04 3.91D-04 1.88D-04 109.5
d= 0,ls=0.0,diis 3 -1357.2271931055 -5.83D-05 3.63D-04 6.63D-05 110.8
d= 0,ls=0.0,diis 4 -1357.2272049763 -1.19D-05 3.24D-04 2.40D-05 112.1
d= 0,ls=0.0,diis 5 -1357.2272109725 -6.00D-06 1.97D-04 2.56D-06 113.4
d= 0,ls=0.0,diis 6 -1357.2272122021 -1.23D-06 2.67D-04 2.59D-07 114.7
d= 0,ls=0.0,diis 7 -1357.2272128685 -6.66D-07 8.36D-05 4.25D-08 116.0
d= 0,ls=0.0,diis 8 -1357.2272129305 -6.20D-08 2.18D-05 3.01D-09 117.3
d= 0,ls=0.0,diis 9 -1357.2272129421 -1.16D-08 6.30D-06 7.21D-10 118.6
Total DFT energy = -1357.227212942114
One electron energy = -2382.099945438506
Coulomb energy = 863.070512608911
Exchange-Corr. energy = -88.131279582479
Nuclear repulsion energy = 249.933499469959
Numeric. integr. density = 57.999998188447
Total iterative time = 11.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024980D+02
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024957D+02
MO Center= 8.7D-01, 3.0D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972990D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.038968D+01
MO Center= -5.0D-03, 6.1D-02, 7.8D-04, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564299 2 C s 37 0.464001 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638170D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615902 3 Cl s 65 0.496441 3 Cl s
64 -0.327309 3 Cl s 63 -0.121985 3 Cl s
67 0.050624 3 Cl s 84 0.034726 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635928D+00
MO Center= 8.7D-01, 3.0D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615913 4 Cl s 100 0.496434 4 Cl s
99 -0.327308 4 Cl s 98 -0.121985 4 Cl s
102 0.050620 4 Cl s 119 0.032282 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093455D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597975 1 S s 3 0.516034 1 S s
2 -0.320424 1 S s 1 -0.119728 1 S s
5 0.046234 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363088D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.081954 3 Cl pz 69 -0.573143 3 Cl px
74 0.293301 3 Cl pz 70 -0.184626 3 Cl py
72 -0.155372 3 Cl px 73 -0.050049 3 Cl py
77 0.040333 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.360854D+00
MO Center= 8.7D-01, 3.0D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.057223 4 Cl pz 104 0.618627 4 Cl px
109 0.286596 4 Cl pz 105 0.181036 4 Cl py
107 0.167701 4 Cl px 108 0.049075 4 Cl py
112 0.039418 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357565D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.015422 3 Cl px 71 0.602113 3 Cl pz
70 0.376366 3 Cl py 72 0.275154 3 Cl px
74 0.163156 3 Cl pz 73 0.101986 3 Cl py
75 0.036628 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356572D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.166040 3 Cl py 69 -0.418678 3 Cl px
73 0.315945 3 Cl py 72 -0.113443 3 Cl px
76 0.041927 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355335D+00
MO Center= 8.7D-01, 3.0D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.990582 4 Cl px 106 -0.643639 4 Cl pz
105 0.373816 4 Cl py 107 0.268422 4 Cl px
109 -0.174409 4 Cl pz 108 0.101295 4 Cl py
110 0.035742 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354323D+00
MO Center= 8.7D-01, 3.0D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.167424 4 Cl py 104 -0.413313 4 Cl px
108 0.316319 4 Cl py 107 -0.111990 4 Cl px
106 0.041916 4 Cl pz 111 0.041973 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015248D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.517943 1 S pz 10 0.440604 1 S px
9 0.277081 1 S pz 7 0.235700 1 S px
11 0.199288 1 S py 8 0.106610 1 S py
15 0.040768 1 S pz 13 0.035312 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013005D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.483636 1 S pz 10 0.477558 1 S px
9 -0.258919 1 S pz 7 0.255653 1 S px
11 0.200661 1 S py 8 0.107425 1 S py
13 0.037587 1 S px 15 -0.037413 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008736D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.650172 1 S py 8 0.348396 1 S py
10 -0.282840 1 S px 7 -0.151555 1 S px
14 0.048377 1 S py
Vector 17 Occ=2.000000D+00 E=-7.994450D-01
MO Center= 5.0D-01, 1.9D-01, -4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.362793 3 Cl s 102 0.351606 4 Cl s
68 0.323944 3 Cl s 103 0.315482 4 Cl s
66 -0.245754 3 Cl s 41 0.240358 2 C s
101 -0.238319 4 Cl s 5 0.130500 1 S s
65 -0.121826 3 Cl s 100 -0.118072 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.348848D-01
MO Center= 7.3D-01, 2.8D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.438797 4 Cl s 67 0.430414 3 Cl s
103 -0.410979 4 Cl s 68 0.405663 3 Cl s
101 0.294625 4 Cl s 66 -0.289037 3 Cl s
100 0.146484 4 Cl s 65 -0.143741 3 Cl s
44 -0.092844 2 C pz 119 0.085973 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.585831D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562746 1 S s 6 0.368810 1 S s
4 -0.322444 1 S s 3 -0.174338 1 S s
67 -0.165906 3 Cl s 68 -0.165738 3 Cl s
103 -0.160469 4 Cl s 102 -0.157836 4 Cl s
66 0.110308 3 Cl s 101 0.105363 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.528858D-01
MO Center= 1.1D-02, -2.0D-03, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.330290 2 C s 45 0.316918 2 C s
103 -0.243664 4 Cl s 68 -0.227027 3 Cl s
102 -0.207684 4 Cl s 5 -0.188005 1 S s
67 -0.182036 3 Cl s 115 -0.171789 4 Cl pz
80 0.163675 3 Cl pz 6 -0.156141 1 S s
Vector 21 Occ=2.000000D+00 E=-3.415014D-01
MO Center= -2.2D-01, -8.7D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.265746 3 Cl pz 18 -0.221124 1 S pz
71 -0.165383 3 Cl pz 113 0.156839 4 Cl px
134 0.153189 5 H s 44 -0.150290 2 C pz
78 -0.142684 3 Cl px 68 -0.141348 3 Cl s
6 -0.139726 1 S s 15 -0.128255 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.058093D-01
MO Center= 1.3D-01, 4.3D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.328185 4 Cl pz 16 0.216183 1 S px
78 -0.214273 3 Cl px 106 -0.205523 4 Cl pz
118 0.167194 4 Cl pz 42 -0.156317 2 C px
112 0.151086 4 Cl pz 44 -0.139312 2 C pz
69 0.136182 3 Cl px 81 -0.119552 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.662446D-01
MO Center= 4.3D-01, 1.8D-01, -3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.300785 3 Cl py 114 0.291542 4 Cl py
70 -0.185393 3 Cl py 105 -0.179672 4 Cl py
43 0.178400 2 C py 82 0.173654 3 Cl py
117 0.166839 4 Cl py 76 0.137914 3 Cl py
111 0.133533 4 Cl py 47 0.127753 2 C py
Vector 24 Occ=2.000000D+00 E=-2.552402D-01
MO Center= -7.2D-01, -2.9D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.296693 1 S s 18 0.281029 1 S pz
80 0.250157 3 Cl pz 5 0.231797 1 S s
113 0.196409 4 Cl px 134 -0.194182 5 H s
15 0.165896 1 S pz 71 -0.156295 3 Cl pz
83 0.146928 3 Cl pz 4 -0.128383 1 S s
Vector 25 Occ=2.000000D+00 E=-2.050981D-01
MO Center= 8.2D-01, 3.0D-01, 4.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.392249 4 Cl py 79 0.373120 3 Cl py
117 -0.260386 4 Cl py 82 0.249674 3 Cl py
105 0.241367 4 Cl py 70 -0.229516 3 Cl py
111 -0.183462 4 Cl py 76 0.174596 3 Cl py
78 -0.140123 3 Cl px 81 -0.094915 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.985524D-01
MO Center= 3.1D-01, 9.9D-02, 6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.384353 4 Cl px 116 0.271167 4 Cl px
104 -0.238063 4 Cl px 16 0.215541 1 S px
78 0.183877 3 Cl px 110 0.181442 4 Cl px
115 -0.168673 4 Cl pz 118 -0.125669 4 Cl pz
81 0.123578 3 Cl px 69 -0.117367 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.894655D-01
MO Center= 4.9D-01, 1.8D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.371700 3 Cl px 81 0.272973 3 Cl px
80 0.235676 3 Cl pz 115 0.236615 4 Cl pz
69 -0.226086 3 Cl px 75 0.172052 3 Cl px
83 0.170937 3 Cl pz 113 -0.171037 4 Cl px
118 0.160997 4 Cl pz 106 -0.148829 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.526747D-01
MO Center= -1.1D+00, -4.2D-01, 6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.450436 1 S py 20 0.271765 1 S py
14 0.223720 1 S py 16 -0.206723 1 S px
114 -0.180683 4 Cl py 79 -0.164758 3 Cl py
11 -0.153813 1 S py 117 -0.138130 4 Cl py
82 -0.128058 3 Cl py 19 -0.121963 1 S px
Vector 29 Occ=2.000000D+00 E= 1.684860D-02
MO Center= -2.0D-01, -4.3D-02, 1.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.536907 2 C py 47 0.458329 2 C py
43 0.328933 2 C py 24 -0.239248 1 S py
17 -0.231524 1 S py 20 -0.223444 1 S py
86 -0.222564 3 Cl py 39 0.214788 2 C py
50 -0.212105 2 C px 121 -0.195554 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.236259D-01
MO Center= -2.5D+00, -9.5D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.584193 1 S s 49 -6.548126 2 C s
136 -4.732650 5 H s 25 -1.943062 1 S pz
119 1.859327 4 Cl s 84 1.706290 3 Cl s
23 1.079416 1 S px 85 -0.572526 3 Cl px
122 -0.551986 4 Cl pz 120 -0.531428 4 Cl px
Vector 31 Occ=0.000000D+00 E= 1.562429D-01
MO Center= 2.5D-01, 1.1D-01, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.476515 1 S s 84 -5.075315 3 Cl s
50 4.787462 2 C px 119 -3.280945 4 Cl s
23 2.454899 1 S px 87 -2.107301 3 Cl pz
49 2.021865 2 C s 122 1.767349 4 Cl pz
51 1.667839 2 C py 136 -1.244364 5 H s
Vector 32 Occ=0.000000D+00 E= 1.653027D-01
MO Center= -3.6D-01, -1.3D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.540879 4 Cl s 52 -2.901450 2 C pz
84 -2.753747 3 Cl s 49 -2.338807 2 C s
122 -1.972719 4 Cl pz 23 1.238129 1 S px
136 1.210129 5 H s 87 -1.132514 3 Cl pz
22 -1.025024 1 S s 85 1.026582 3 Cl px
Vector 33 Occ=0.000000D+00 E= 1.705358D-01
MO Center= -4.5D-01, -2.4D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.064631 3 Cl s 49 -5.161876 2 C s
52 4.757001 2 C pz 119 -4.006803 4 Cl s
87 2.139414 3 Cl pz 23 1.828544 1 S px
136 1.567393 5 H s 85 -1.526187 3 Cl px
22 1.137251 1 S s 120 1.110704 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.840833D-01
MO Center= -1.1D+00, -2.8D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.847990 2 C s 22 -6.161299 1 S s
52 4.469109 2 C pz 119 -4.123548 4 Cl s
84 3.788279 3 Cl s 50 -2.768167 2 C px
25 -1.950083 1 S pz 120 1.652618 4 Cl px
23 -1.551843 1 S px 51 -1.163000 2 C py
Vector 35 Occ=0.000000D+00 E= 1.887185D-01
MO Center= -1.5D+00, -8.9D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.843420 1 S py 20 -1.059203 1 S py
23 -0.878314 1 S px 51 -0.881511 2 C py
119 -0.802772 4 Cl s 52 0.691868 2 C pz
49 0.589259 2 C s 86 0.542886 3 Cl py
121 0.492051 4 Cl py 25 -0.481176 1 S pz
Vector 36 Occ=0.000000D+00 E= 2.134825D-01
MO Center= 1.6D+00, 5.9D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.582313 4 Cl s 50 -1.435560 2 C px
49 -1.261784 2 C s 85 1.110297 3 Cl px
122 -0.952761 4 Cl pz 87 0.807297 3 Cl pz
120 0.732650 4 Cl px 45 -0.713871 2 C s
52 -0.569915 2 C pz 81 -0.572532 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.222451D-01
MO Center= 5.4D-01, 1.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.323160 1 S s 50 2.340352 2 C px
119 -1.633336 4 Cl s 49 -1.539601 2 C s
51 1.467105 2 C py 136 -1.419285 5 H s
24 1.383691 1 S py 86 -1.384082 3 Cl py
121 -1.259767 4 Cl py 25 -1.121330 1 S pz
Vector 38 Occ=0.000000D+00 E= 2.246216D-01
MO Center= -5.5D-01, -1.8D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.708948 1 S s 50 7.369553 2 C px
49 -4.900472 2 C s 119 -4.552636 4 Cl s
136 -4.048252 5 H s 25 -3.173190 1 S pz
23 2.880393 1 S px 51 2.883784 2 C py
84 -2.585272 3 Cl s 52 1.162559 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.313216D-01
MO Center= 8.0D-01, 3.1D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.477157 4 Cl py 86 -1.266457 3 Cl py
119 -0.729532 4 Cl s 22 0.702016 1 S s
117 -0.664077 4 Cl py 82 0.567384 3 Cl py
120 -0.546096 4 Cl px 50 0.441183 2 C px
52 0.441165 2 C pz 85 0.415894 3 Cl px
Vector 40 Occ=0.000000D+00 E= 2.470037D-01
MO Center= 3.8D-02, -1.1D-02, -7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.862074 1 S s 136 -4.405893 5 H s
50 2.635822 2 C px 85 -2.067107 3 Cl px
119 -1.695153 4 Cl s 87 -1.623183 3 Cl pz
25 -1.532702 1 S pz 52 1.539416 2 C pz
120 1.081957 4 Cl px 51 1.073729 2 C py
Vector 41 Occ=0.000000D+00 E= 2.505383D-01
MO Center= -8.3D-01, -3.6D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.556771 1 S s 136 -6.031148 5 H s
25 -4.218808 1 S pz 50 2.950625 2 C px
49 -1.904605 2 C s 120 -1.813804 4 Cl px
21 1.607218 1 S pz 19 1.259932 1 S px
51 1.231732 2 C py 122 1.214031 4 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.655839D-01
MO Center= -4.9D-01, -2.0D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.844831 2 C s 119 -6.270635 4 Cl s
84 -3.124235 3 Cl s 50 2.801824 2 C px
22 -2.385653 1 S s 122 2.265062 4 Cl pz
23 -1.943510 1 S px 52 1.786729 2 C pz
87 -1.720384 3 Cl pz 45 -1.653818 2 C s
Vector 43 Occ=0.000000D+00 E= 2.879899D-01
MO Center= -6.0D-01, 2.3D-02, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.887441 2 C pz 119 -10.544950 4 Cl s
84 10.490063 3 Cl s 85 -1.948460 3 Cl px
25 -1.903587 1 S pz 120 1.757750 4 Cl px
22 1.475639 1 S s 49 -1.255288 2 C s
21 -1.011222 1 S pz 50 0.914692 2 C px
Vector 44 Occ=0.000000D+00 E= 2.952372D-01
MO Center= 1.0D-01, -4.3D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.822296 2 C s 50 3.454167 2 C px
51 -3.437797 2 C py 84 -3.248133 3 Cl s
22 -2.708428 1 S s 119 -2.385255 4 Cl s
86 1.525743 3 Cl py 121 1.339329 4 Cl py
23 -1.115617 1 S px 24 0.990024 1 S py
Vector 45 Occ=0.000000D+00 E= 2.964454D-01
MO Center= -2.8D-01, 4.4D-01, 5.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.169335 2 C s 22 -5.981257 1 S s
84 -3.910898 3 Cl s 119 -2.887511 4 Cl s
51 2.675325 2 C py 50 1.858360 2 C px
135 1.518257 5 H s 136 1.457064 5 H s
23 -1.356823 1 S px 24 -1.123967 1 S py
Vector 46 Occ=0.000000D+00 E= 3.172980D-01
MO Center= -5.8D-01, -2.6D-01, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.559713 2 C s 84 -6.707078 3 Cl s
22 -5.643972 1 S s 119 -4.157193 4 Cl s
136 2.126968 5 H s 25 1.610268 1 S pz
23 -1.547496 1 S px 52 -1.548783 2 C pz
85 1.487921 3 Cl px 87 -1.188222 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.252853D-01
MO Center= -3.2D-02, -1.4D-02, -4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.217049 1 S s 84 -3.614866 3 Cl s
50 3.076020 2 C px 119 -2.605021 4 Cl s
23 2.021863 1 S px 87 -1.572145 3 Cl pz
68 1.186972 3 Cl s 48 1.094068 2 C pz
51 1.040286 2 C py 83 1.026082 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.366699D-01
MO Center= -1.2D-01, 9.0D-02, -3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 28.098419 2 C s 22 -24.080882 1 S s
50 -8.709628 2 C px 84 -4.419426 3 Cl s
23 -4.122452 1 S px 51 -4.113984 2 C py
136 3.880408 5 H s 119 -3.027396 4 Cl s
25 2.651096 1 S pz 85 1.989130 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.576025D-01
MO Center= 5.8D-02, 2.6D-01, 1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 16.338232 1 S s 84 -14.042498 3 Cl s
50 13.451145 2 C px 119 -9.663129 4 Cl s
49 5.029389 2 C s 51 4.902429 2 C py
87 -3.532873 3 Cl pz 122 3.204699 4 Cl pz
23 3.187454 1 S px 52 -2.566314 2 C pz
Vector 50 Occ=0.000000D+00 E= 3.848829D-01
MO Center= 4.6D-01, 5.4D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -22.457623 4 Cl s 84 21.828791 3 Cl s
52 18.913526 2 C pz 122 4.241032 4 Cl pz
87 4.204365 3 Cl pz 120 3.966892 4 Cl px
85 -3.755738 3 Cl px 25 -1.733377 1 S pz
103 1.154050 4 Cl s 68 -1.084640 3 Cl s
Vector 51 Occ=0.000000D+00 E= 4.752061D-01
MO Center= -1.9D+00, -7.3D-01, 4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.225037 1 S s 21 2.659977 1 S pz
25 -2.635648 1 S pz 49 -2.365840 2 C s
136 -1.261258 5 H s 19 -0.909671 1 S px
23 0.886409 1 S px 6 -0.741258 1 S s
18 -0.693150 1 S pz 45 0.668243 2 C s
Vector 52 Occ=0.000000D+00 E= 5.017676D-01
MO Center= -1.7D+00, -6.4D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.390850 1 S py 24 -1.523265 1 S py
19 -1.254252 1 S px 17 -0.896324 1 S py
22 -0.679200 1 S s 49 0.680157 2 C s
23 0.669647 1 S px 16 0.452294 1 S px
47 -0.298103 2 C py 51 -0.238013 2 C py
Vector 53 Occ=0.000000D+00 E= 5.105020D-01
MO Center= -1.3D+00, -5.7D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.542891 1 S s 49 -8.770893 2 C s
50 4.528042 2 C px 136 -2.822700 5 H s
19 2.652589 1 S px 25 -2.175015 1 S pz
51 1.979566 2 C py 20 1.356246 1 S py
135 -1.159636 5 H s 6 0.952591 1 S s
Vector 54 Occ=0.000000D+00 E= 5.358136D-01
MO Center= -3.2D-01, -1.6D-01, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.445915 1 S s 119 -4.480605 4 Cl s
50 4.119750 2 C px 52 3.282692 2 C pz
136 -1.774519 5 H s 49 -1.678337 2 C s
51 1.641720 2 C py 25 -1.609082 1 S pz
19 1.443915 1 S px 118 1.124506 4 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.598232D-01
MO Center= -1.2D+00, -3.7D-01, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.918175 4 Cl s 52 -4.153494 2 C pz
84 -3.107484 3 Cl s 50 -1.145332 2 C px
22 -0.896288 1 S s 49 -0.765373 2 C s
25 0.695253 1 S pz 122 -0.690346 4 Cl pz
135 -0.624917 5 H s 85 0.610036 3 Cl px
Vector 56 Occ=0.000000D+00 E= 5.864153D-01
MO Center= 8.1D-01, 2.7D-01, -2.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.996807 1 S s 45 -2.493890 2 C s
19 1.427773 1 S px 83 1.303482 3 Cl pz
118 -1.250470 4 Cl pz 136 -1.250785 5 H s
49 -1.146958 2 C s 81 -1.086615 3 Cl px
116 -1.019288 4 Cl px 25 -0.936722 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.960948D-01
MO Center= -6.0D-01, -2.4D-01, -2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.493466 2 C s 84 -3.438644 3 Cl s
52 -2.013023 2 C pz 135 2.006019 5 H s
21 1.455408 1 S pz 50 0.914165 2 C px
22 -0.684397 1 S s 19 0.621614 1 S px
23 -0.552027 1 S px 134 -0.522824 5 H s
Vector 58 Occ=0.000000D+00 E= 6.108394D-01
MO Center= -1.0D+00, -4.4D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.357634 3 Cl s 49 -5.281717 2 C s
50 -5.079771 2 C px 22 -3.969515 1 S s
135 -3.667525 5 H s 119 3.292026 4 Cl s
21 -2.719982 1 S pz 52 1.947038 2 C pz
136 1.933496 5 H s 51 -1.845704 2 C py
Vector 59 Occ=0.000000D+00 E= 6.251450D-01
MO Center= 7.1D-01, 2.8D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.300204 4 Cl s 52 -2.040699 2 C pz
83 -1.968132 3 Cl pz 84 -1.947053 3 Cl s
85 1.462114 3 Cl px 81 -1.225397 3 Cl px
22 -1.005619 1 S s 136 1.008387 5 H s
87 0.895638 3 Cl pz 46 0.810915 2 C px
Vector 60 Occ=0.000000D+00 E= 6.281858D-01
MO Center= 7.6D-01, 2.6D-01, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.155605 4 Cl pz 119 1.144783 4 Cl s
82 1.057193 3 Cl py 52 -0.947418 2 C pz
46 -0.908924 2 C px 116 0.842244 4 Cl px
120 -0.795324 4 Cl px 84 -0.787274 3 Cl s
49 0.705929 2 C s 117 -0.692178 4 Cl py
Vector 61 Occ=0.000000D+00 E= 6.299060D-01
MO Center= 6.2D-01, 1.8D-01, 7.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.805841 4 Cl pz 22 1.707963 1 S s
119 -1.604170 4 Cl s 46 0.930362 2 C px
120 0.921620 4 Cl px 52 0.861541 2 C pz
82 0.859174 3 Cl py 50 0.854492 2 C px
116 -0.805833 4 Cl px 49 -0.766596 2 C s
Vector 62 Occ=0.000000D+00 E= 6.387542D-01
MO Center= 8.8D-01, 4.0D-01, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.886661 1 S s 117 -1.518839 4 Cl py
50 1.498444 2 C px 82 -1.250803 3 Cl py
119 -0.978257 4 Cl s 121 0.945491 4 Cl py
84 -0.881081 3 Cl s 86 0.722579 3 Cl py
114 0.724086 4 Cl py 20 0.613431 1 S py
Vector 63 Occ=0.000000D+00 E= 6.619390D-01
MO Center= 9.9D-01, 3.7D-01, 5.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.799354 3 Cl s 119 -4.997800 4 Cl s
52 4.189910 2 C pz 48 2.389810 2 C pz
116 1.848374 4 Cl px 81 -1.588294 3 Cl px
118 1.339847 4 Cl pz 83 1.139472 3 Cl pz
103 -0.968848 4 Cl s 87 0.938670 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.779129D-01
MO Center= 2.3D-01, 8.6D-02, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.488034 2 C s 84 -3.737338 3 Cl s
22 -2.814367 1 S s 119 -2.645411 4 Cl s
46 1.912796 2 C px 23 -1.142753 1 S px
83 -1.130635 3 Cl pz 19 1.091865 1 S px
81 0.930749 3 Cl px 116 0.821429 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.859242D-01
MO Center= 4.2D-01, 1.9D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.920539 3 Cl py 117 -0.900899 4 Cl py
86 -0.558630 3 Cl py 121 0.520339 4 Cl py
79 -0.474060 3 Cl py 114 0.464486 4 Cl py
22 0.367528 1 S s 93 -0.348885 3 Cl d -2
81 -0.324799 3 Cl px 49 -0.321340 2 C s
Vector 66 Occ=0.000000D+00 E= 7.074836D-01
MO Center= 3.6D-01, 1.2D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.571754 2 C s 22 -6.843836 1 S s
119 -2.104306 4 Cl s 50 -1.841922 2 C px
136 1.696140 5 H s 25 1.151993 1 S pz
19 -1.116240 1 S px 51 -0.980755 2 C py
52 0.948145 2 C pz 23 -0.923358 1 S px
Vector 67 Occ=0.000000D+00 E= 7.208705D-01
MO Center= 5.7D-02, 1.4D-03, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.335364 1 S s 50 0.936631 2 C px
49 -0.829134 2 C s 84 -0.810978 3 Cl s
19 0.765099 1 S px 51 0.759725 2 C py
136 -0.690591 5 H s 117 0.586945 4 Cl py
46 0.438755 2 C px 25 -0.428571 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.311064D-01
MO Center= 8.6D-01, 2.9D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.874244 1 S s 49 -0.731586 2 C s
82 0.728906 3 Cl py 117 -0.687018 4 Cl py
129 0.485726 4 Cl d -1 94 0.448356 3 Cl d -1
86 -0.389187 3 Cl py 79 -0.376279 3 Cl py
52 -0.367034 2 C pz 114 0.359615 4 Cl py
Vector 69 Occ=0.000000D+00 E= 7.431828D-01
MO Center= 5.6D-01, 2.2D-01, 6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.730683 3 Cl s 119 -3.971475 4 Cl s
52 2.939079 2 C pz 48 1.941307 2 C pz
49 -1.589388 2 C s 22 1.467202 1 S s
83 1.068331 3 Cl pz 118 0.886781 4 Cl pz
87 0.773476 3 Cl pz 122 0.676733 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.731130D-01
MO Center= 1.6D-01, 9.4D-02, -1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.432837 2 C py 47 -0.999100 2 C py
43 0.754331 2 C py 49 -0.746426 2 C s
24 -0.469824 1 S py 86 -0.456322 3 Cl py
121 -0.442555 4 Cl py 50 -0.435732 2 C px
45 0.430996 2 C s 23 0.386613 1 S px
Vector 71 Occ=0.000000D+00 E= 7.992863D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.535172 1 S s 136 2.007663 5 H s
135 -1.985870 5 H s 49 -1.542531 2 C s
5 -1.469228 1 S s 50 1.080242 2 C px
25 0.871525 1 S pz 21 -0.834573 1 S pz
22 -0.752301 1 S s 46 0.749246 2 C px
Vector 72 Occ=0.000000D+00 E= 8.445820D-01
MO Center= 1.8D-01, 6.1D-02, 4.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.294444 3 Cl s 119 -2.198105 4 Cl s
52 2.119072 2 C pz 21 -1.219340 1 S pz
48 1.173857 2 C pz 83 1.069105 3 Cl pz
85 -0.979686 3 Cl px 120 0.978421 4 Cl px
118 0.930800 4 Cl pz 116 -0.658454 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.240168D-01
MO Center= -7.6D-01, -2.5D-01, -4.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.265916 3 Cl s 52 3.978889 2 C pz
119 -2.365222 4 Cl s 6 -2.158229 1 S s
50 -1.963709 2 C px 49 -1.612198 2 C s
25 -1.407617 1 S pz 87 1.383542 3 Cl pz
134 1.248668 5 H s 45 -1.232278 2 C s
Vector 74 Occ=0.000000D+00 E= 9.476975D-01
MO Center= 2.7D-01, 1.6D-01, 4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 6.109768 4 Cl s 22 -5.494289 1 S s
50 -3.853065 2 C px 45 -3.804634 2 C s
6 2.030930 1 S s 23 -1.877876 1 S px
84 1.582120 3 Cl s 52 -1.497447 2 C pz
122 -1.179619 4 Cl pz 51 -1.126110 2 C py
Vector 75 Occ=0.000000D+00 E= 9.732783D-01
MO Center= -1.4D-01, 8.1D-02, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.974156 2 C py 84 1.735012 3 Cl s
49 -1.619520 2 C s 51 -1.297953 2 C py
46 -0.882286 2 C px 82 -0.775698 3 Cl py
52 0.706654 2 C pz 117 -0.648059 4 Cl py
43 -0.566440 2 C py 24 0.561588 1 S py
Vector 76 Occ=0.000000D+00 E= 9.792638D-01
MO Center= -4.0D-01, -1.4D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.037349 4 Cl s 52 -4.854596 2 C pz
84 -4.567106 3 Cl s 6 -2.972210 1 S s
50 -1.786731 2 C px 46 -1.725896 2 C px
122 -1.446392 4 Cl pz 48 -1.326953 2 C pz
134 1.212513 5 H s 5 1.100899 1 S s
Vector 77 Occ=0.000000D+00 E= 1.030813D+00
MO Center= -9.9D-01, -3.5D-01, -3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.083124 3 Cl s 22 -4.597885 1 S s
50 -4.189034 2 C px 6 -3.242922 1 S s
52 1.660898 2 C pz 48 1.616385 2 C pz
51 -1.539827 2 C py 87 1.483455 3 Cl pz
119 1.477977 4 Cl s 46 -1.257005 2 C px
Vector 78 Occ=0.000000D+00 E= 1.045000D+00
MO Center= -1.5D+00, -5.5D-01, -6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.928235 1 S s 49 -2.313046 2 C s
50 1.564451 2 C px 141 1.130268 5 H py
84 -0.894265 3 Cl s 45 0.766230 2 C s
32 0.718299 1 S d -1 24 0.587530 1 S py
47 0.562851 2 C py 20 -0.511215 1 S py
Vector 79 Occ=0.000000D+00 E= 1.068432D+00
MO Center= -1.1D-01, -1.8D-01, 3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.402692 2 C s 22 -6.336417 1 S s
45 -3.034951 2 C s 119 -2.807181 4 Cl s
50 -1.842950 2 C px 23 -1.746061 1 S px
41 1.682117 2 C s 52 1.496268 2 C pz
6 1.347089 1 S s 51 -1.127636 2 C py
Vector 80 Occ=0.000000D+00 E= 1.069839D+00
MO Center= -1.6D-01, 8.1D-03, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.641467 2 C pz 49 2.737861 2 C s
84 -2.538164 3 Cl s 52 -2.176244 2 C pz
22 -2.129319 1 S s 6 2.043810 1 S s
68 2.000526 3 Cl s 103 -1.444920 4 Cl s
25 1.316480 1 S pz 45 -1.311548 2 C s
Vector 81 Occ=0.000000D+00 E= 1.078963D+00
MO Center= 3.6D-01, 2.8D-01, -3.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.182388 2 C px 22 -2.498051 1 S s
50 -2.315546 2 C px 6 2.140792 1 S s
119 1.735091 4 Cl s 47 1.659079 2 C py
103 -1.380593 4 Cl s 16 1.275815 1 S px
51 -0.915798 2 C py 68 -0.727758 3 Cl s
Vector 82 Occ=0.000000D+00 E= 1.107879D+00
MO Center= -1.3D+00, -5.2D-01, -5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.574926 2 C s 6 -3.594670 1 S s
84 -3.297214 3 Cl s 22 -2.825966 1 S s
45 2.371978 2 C s 19 -1.697022 1 S px
52 -1.540988 2 C pz 5 1.040803 1 S s
135 1.033052 5 H s 50 -1.012200 2 C px
Vector 83 Occ=0.000000D+00 E= 1.258768D+00
MO Center= 2.1D-02, -1.5D-03, 7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.033247 4 Cl s 62 -0.899836 2 C d 2
58 0.882237 2 C d -2 22 -0.590936 1 S s
129 0.455089 4 Cl d -1 35 -0.434321 1 S d 2
50 -0.422111 2 C px 31 0.408423 1 S d -2
46 -0.390537 2 C px 102 0.377367 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.277249D+00
MO Center= 8.6D-02, 1.5D-02, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.212672 3 Cl s 59 1.182628 2 C d -1
119 0.909334 4 Cl s 52 -0.822281 2 C pz
94 0.511682 3 Cl d -1 82 0.464111 3 Cl py
61 0.458236 2 C d 1 48 -0.403248 2 C pz
22 0.362595 1 S s 117 -0.346646 4 Cl py
Vector 85 Occ=0.000000D+00 E= 1.320755D+00
MO Center= 8.9D-02, 1.6D-02, 8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.163826 1 S s 6 -2.822529 1 S s
46 -2.632612 2 C px 103 2.467835 4 Cl s
119 -2.415698 4 Cl s 84 -2.129079 3 Cl s
50 2.045443 2 C px 68 1.875107 3 Cl s
102 -1.699707 4 Cl s 45 1.468042 2 C s
Vector 86 Occ=0.000000D+00 E= 1.387208D+00
MO Center= 8.5D-01, 3.1D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.980178 3 Cl s 68 -4.461674 3 Cl s
119 -4.379225 4 Cl s 103 3.738525 4 Cl s
52 3.492315 2 C pz 48 -3.100261 2 C pz
67 2.230284 3 Cl s 102 -1.847817 4 Cl s
87 1.584476 3 Cl pz 83 -1.433196 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.498636D+00
MO Center= 2.8D-01, 1.4D-01, 8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.525507 2 C s 49 -4.902325 2 C s
103 -4.642889 4 Cl s 119 2.900044 4 Cl s
68 -2.011425 3 Cl s 84 1.983386 3 Cl s
6 -1.820148 1 S s 118 1.660056 4 Cl pz
48 1.562407 2 C pz 41 -1.413327 2 C s
Vector 88 Occ=0.000000D+00 E= 1.512098D+00
MO Center= -1.3D+00, -5.0D-01, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.674864 1 S s 142 -2.390863 5 H pz
18 -2.253565 1 S pz 135 -2.263928 5 H s
134 -2.066913 5 H s 45 -1.845145 2 C s
22 -1.799159 1 S s 68 1.681602 3 Cl s
48 1.224990 2 C pz 33 1.183473 1 S d 0
Vector 89 Occ=0.000000D+00 E= 1.539701D+00
MO Center= 3.2D-02, 7.8D-02, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.510079 2 C px 68 -2.240853 3 Cl s
60 2.139527 2 C d 0 16 1.723550 1 S px
22 -1.405383 1 S s 6 1.143758 1 S s
50 -1.081671 2 C px 49 1.073688 2 C s
103 -0.996162 4 Cl s 47 0.951114 2 C py
Vector 90 Occ=0.000000D+00 E= 1.559639D+00
MO Center= -4.6D-01, -1.4D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.294511 2 C s 45 4.064916 2 C s
68 -2.737660 3 Cl s 84 1.901583 3 Cl s
48 -1.800078 2 C pz 61 1.727527 2 C d 1
119 1.723099 4 Cl s 134 -1.583861 5 H s
142 -1.576655 5 H pz 18 -1.550910 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.895500D+00
MO Center= -1.6D+00, -6.4D-01, 9.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.899132 1 S py 14 -1.667366 1 S py
20 -1.183045 1 S py 16 -0.785676 1 S px
13 0.703419 1 S px 24 0.542258 1 S py
19 0.484932 1 S px 11 0.384733 1 S py
50 -0.329445 2 C px 119 0.310362 4 Cl s
Vector 92 Occ=0.000000D+00 E= 2.029774D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.418651 1 S pz 6 -2.050902 1 S s
134 1.831130 5 H s 15 -1.821373 1 S pz
84 1.525233 3 Cl s 21 -1.281986 1 S pz
45 0.897764 2 C s 52 0.895210 2 C pz
142 0.884864 5 H pz 49 -0.855664 2 C s
Vector 93 Occ=0.000000D+00 E= 2.155679D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.033316 1 S s 49 -3.697887 2 C s
16 -3.125151 1 S px 50 2.756494 2 C px
45 2.551408 2 C s 6 -2.174883 1 S s
46 -1.803136 2 C px 13 1.649274 1 S px
136 -1.648208 5 H s 17 -1.350264 1 S py
Vector 94 Occ=0.000000D+00 E= 2.385673D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.918919 1 S d -1 32 -0.675315 1 S d -1
114 0.534674 4 Cl py 111 -0.529144 4 Cl py
119 -0.429649 4 Cl s 29 0.424990 1 S d 1
79 -0.405362 3 Cl py 76 0.398685 3 Cl py
84 0.395141 3 Cl s 52 0.367874 2 C pz
Vector 95 Occ=0.000000D+00 E= 2.404486D+00
MO Center= -1.4D+00, -5.3D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.922100 1 S s 134 -0.792532 5 H s
28 -0.786034 1 S d 0 33 0.786351 1 S d 0
45 -0.550898 2 C s 110 -0.477171 4 Cl px
21 -0.444328 1 S pz 113 0.427138 4 Cl px
29 0.402661 1 S d 1 26 -0.388195 1 S d -2
Vector 96 Occ=0.000000D+00 E= 2.446637D+00
MO Center= -1.4D+00, -5.4D-01, 3.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.761360 1 S d 2 26 0.710205 1 S d -2
35 0.643001 1 S d 2 31 -0.582142 1 S d -2
79 0.475634 3 Cl py 76 -0.438205 3 Cl py
47 0.328646 2 C py 114 0.327472 4 Cl py
82 -0.306743 3 Cl py 111 -0.304532 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.456740D+00
MO Center= 5.8D-01, 2.2D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.381060 3 Cl py 76 1.310736 3 Cl py
114 -1.244294 4 Cl py 111 1.183448 4 Cl py
82 0.757598 3 Cl py 117 0.686278 4 Cl py
70 -0.521849 3 Cl py 105 -0.471572 4 Cl py
78 0.429053 3 Cl px 75 -0.408496 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.470706D+00
MO Center= 2.5D-01, 8.6D-02, -7.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.132361 3 Cl s 78 -1.079744 3 Cl px
75 1.031046 3 Cl px 113 0.983969 4 Cl px
110 -0.943440 4 Cl px 81 0.808755 3 Cl px
115 -0.741429 4 Cl pz 22 0.694755 1 S s
116 -0.679176 4 Cl px 112 0.663914 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.494686D+00
MO Center= 5.6D-01, 2.0D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.365084 4 Cl py 111 1.251671 4 Cl py
79 1.193984 3 Cl py 76 -1.093568 3 Cl py
117 0.764693 4 Cl py 82 -0.673205 3 Cl py
78 -0.505685 3 Cl px 105 -0.492036 4 Cl py
75 0.469028 3 Cl px 113 0.458243 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523346D+00
MO Center= 3.1D-01, 1.2D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.376927 5 H s 49 1.268568 2 C s
78 -1.171595 3 Cl px 113 -1.166864 4 Cl px
75 1.008656 3 Cl px 110 0.985768 4 Cl px
22 -0.965828 1 S s 16 -0.900342 1 S px
33 0.882818 1 S d 0 46 -0.846855 2 C px
Vector 101 Occ=0.000000D+00 E= 2.546816D+00
MO Center= 2.5D-01, 6.8D-02, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.453281 3 Cl s 52 2.195639 2 C pz
119 -1.873699 4 Cl s 80 -1.404118 3 Cl pz
115 -1.111094 4 Cl pz 77 1.093504 3 Cl pz
112 0.849774 4 Cl pz 49 -0.711567 2 C s
83 0.668870 3 Cl pz 61 0.616627 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.551830D+00
MO Center= -1.5D-01, -7.1D-02, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.254680 5 H s 22 -1.140239 1 S s
49 1.138001 2 C s 16 1.071517 1 S px
45 -1.032693 2 C s 119 0.980980 4 Cl s
115 0.963655 4 Cl pz 50 -0.900282 2 C px
33 -0.875241 1 S d 0 46 0.850486 2 C px
Vector 103 Occ=0.000000D+00 E= 2.599370D+00
MO Center= 7.6D-01, 2.9D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.597897 3 Cl d -2 89 0.555648 3 Cl d -1
119 -0.498181 4 Cl s 114 -0.435040 4 Cl py
124 0.434970 4 Cl d -1 52 0.417419 2 C pz
93 -0.388112 3 Cl d -2 111 0.381522 4 Cl py
84 0.359705 3 Cl s 94 -0.351582 3 Cl d -1
Vector 104 Occ=0.000000D+00 E= 2.601965D+00
MO Center= 8.7D-01, 2.9D-01, 4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.964908 1 S s 123 0.597520 4 Cl d -2
50 0.503954 2 C px 127 -0.500583 4 Cl d 2
49 -0.458554 2 C s 92 -0.408735 3 Cl d 2
124 -0.399234 4 Cl d -1 88 0.389955 3 Cl d -2
128 -0.387604 4 Cl d -2 79 -0.354427 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.612372D+00
MO Center= 9.8D-02, 6.0D-02, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.740467 2 C s 22 -1.216938 1 S s
84 -1.191653 3 Cl s 18 0.888580 1 S pz
6 -0.680770 1 S s 52 -0.668076 2 C pz
80 0.607186 3 Cl pz 61 -0.571240 2 C d 1
34 -0.553517 1 S d 1 127 -0.543377 4 Cl d 2
Vector 106 Occ=0.000000D+00 E= 2.635023D+00
MO Center= 5.8D-01, 2.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.843083 4 Cl s 49 -1.464513 2 C s
52 -1.296654 2 C pz 22 1.141588 1 S s
84 -0.975308 3 Cl s 115 0.783072 4 Cl pz
134 0.734283 5 H s 92 0.667240 3 Cl d 2
78 -0.661286 3 Cl px 112 -0.580324 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.665110D+00
MO Center= 2.9D-01, 7.7D-02, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.235963 3 Cl s 52 1.692622 2 C pz
49 -1.486334 2 C s 119 -1.426523 4 Cl s
22 1.312861 1 S s 134 0.790951 5 H s
25 -0.786957 1 S pz 48 -0.787861 2 C pz
80 -0.716641 3 Cl pz 113 -0.696918 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.696907D+00
MO Center= 8.0D-01, 2.9D-01, 7.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.554081 3 Cl d -1 124 0.553033 4 Cl d -1
129 -0.481954 4 Cl d -1 49 -0.479543 2 C s
94 -0.478501 3 Cl d -1 119 0.476915 4 Cl s
123 0.462140 4 Cl d -2 59 -0.435263 2 C d -1
88 -0.402936 3 Cl d -2 128 -0.392560 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.701758D+00
MO Center= 7.3D-01, 2.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.790661 2 C s 119 -2.226266 4 Cl s
84 -2.193066 3 Cl s 6 1.223690 1 S s
45 -1.228479 2 C s 50 1.077576 2 C px
16 0.955991 1 S px 80 0.851893 3 Cl pz
115 -0.828675 4 Cl pz 113 -0.718957 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.736100D+00
MO Center= 7.5D-01, 2.8D-01, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.706885 2 C s 89 -0.691849 3 Cl d -1
124 0.660861 4 Cl d -1 47 -0.616220 2 C py
94 0.595930 3 Cl d -1 129 -0.560910 4 Cl d -1
22 -0.531074 1 S s 134 -0.411565 5 H s
46 0.281531 2 C px 123 0.265865 4 Cl d -2
Vector 111 Occ=0.000000D+00 E= 2.766498D+00
MO Center= 6.4D-01, 2.2D-01, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.346665 5 H s 84 1.334322 3 Cl s
18 1.041832 1 S pz 6 -0.939213 1 S s
52 0.806479 2 C pz 125 0.792395 4 Cl d 0
130 -0.769893 4 Cl d 0 119 -0.726341 4 Cl s
90 -0.685168 3 Cl d 0 95 0.668153 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.804787D+00
MO Center= -1.2D+00, -4.9D-01, -9.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.260383 5 H s 119 2.165307 4 Cl s
49 -1.665697 2 C s 6 -1.564485 1 S s
133 -1.457128 5 H s 135 -1.304606 5 H s
18 1.167432 1 S pz 142 0.994291 5 H pz
50 -0.971662 2 C px 52 -0.900362 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.893249D+00
MO Center= 2.0D-01, 9.3D-02, 5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.171554 1 S s 46 2.407473 2 C px
45 -2.171558 2 C s 16 1.700580 1 S px
47 1.036459 2 C py 49 0.830659 2 C s
19 0.777001 1 S px 13 -0.727021 1 S px
17 0.686227 1 S py 113 -0.638445 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.945300D+00
MO Center= 3.3D-01, 1.6D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.769682 2 C pz 84 1.982613 3 Cl s
103 -1.819953 4 Cl s 68 1.805133 3 Cl s
119 -1.671074 4 Cl s 52 1.155329 2 C pz
18 -0.942230 1 S pz 6 0.927696 1 S s
134 -0.895947 5 H s 80 0.859515 3 Cl pz
Vector 115 Occ=0.000000D+00 E= 3.033791D+00
MO Center= 3.5D-02, 5.4D-02, -1.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.490401 2 C py 39 -1.190648 2 C py
47 -0.912644 2 C py 45 0.765915 2 C s
51 0.768957 2 C py 42 -0.620575 2 C px
46 0.617129 2 C px 38 0.528743 2 C px
68 -0.400033 3 Cl s 103 -0.381853 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.111027D+00
MO Center= 3.7D-01, 1.8D-01, -3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.502064 2 C s 49 -2.464419 2 C s
68 -2.294708 3 Cl s 103 -2.227056 4 Cl s
22 1.804095 1 S s 80 -1.533447 3 Cl pz
6 -1.462934 1 S s 115 1.396785 4 Cl pz
16 -1.382646 1 S px 77 0.928487 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.474337D+00
MO Center= -4.1D-02, 3.4D-02, -7.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.052698 2 C px 68 -2.007670 3 Cl s
45 1.572088 2 C s 80 -1.441094 3 Cl pz
49 -1.395652 2 C s 38 -1.199643 2 C px
103 -1.172676 4 Cl s 16 1.058399 1 S px
60 1.036742 2 C d 0 6 0.906953 1 S s
Vector 118 Occ=0.000000D+00 E= 3.548214D+00
MO Center= 1.1D-01, 9.3D-02, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.291408 2 C pz 103 -2.194669 4 Cl s
115 1.606206 4 Cl pz 68 1.589820 3 Cl s
40 -1.314020 2 C pz 48 1.214541 2 C pz
61 -1.181968 2 C d 1 80 1.163685 3 Cl pz
113 0.953319 4 Cl px 119 0.860625 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.575580D+00
MO Center= -2.7D-02, 3.8D-02, -2.8D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.950360 2 C d -1 59 -0.680832 2 C d -1
119 -0.432172 4 Cl s 53 0.390433 2 C d -2
57 -0.380590 2 C d 2 56 0.365687 2 C d 1
52 0.345295 2 C pz 84 0.338786 3 Cl s
58 -0.268753 2 C d -2 62 0.267722 2 C d 2
Vector 120 Occ=0.000000D+00 E= 3.585832D+00
MO Center= 1.7D-02, 6.0D-02, 2.3D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.762993 2 C d 2 53 -0.684929 2 C d -2
62 -0.523468 2 C d 2 58 0.520493 2 C d -2
54 0.506353 2 C d -1 59 -0.365909 2 C d -1
6 -0.250634 1 S s 46 -0.244816 2 C px
84 0.243313 3 Cl s 49 -0.212880 2 C s
Vector 121 Occ=0.000000D+00 E= 3.610477D+00
MO Center= -2.0D-02, 4.8D-02, -6.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.098324 2 C s 22 -1.888709 1 S s
53 -0.751298 2 C d -2 50 -0.687157 2 C px
57 -0.655670 2 C d 2 58 0.504484 2 C d -2
55 -0.492568 2 C d 0 68 0.427129 3 Cl s
80 0.421722 3 Cl pz 23 -0.409288 1 S px
Vector 122 Occ=0.000000D+00 E= 3.834612D+00
MO Center= -2.2D-01, -3.4D-02, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.080469 2 C d 1 84 -1.047056 3 Cl s
56 1.039615 2 C d 1 49 0.861429 2 C s
18 0.768466 1 S pz 52 -0.466671 2 C pz
59 0.438725 2 C d -1 54 -0.399215 2 C d -1
137 -0.352781 5 H px 135 0.332367 5 H s
Vector 123 Occ=0.000000D+00 E= 3.841461D+00
MO Center= 3.2D-02, 8.4D-02, -4.4D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.296379 2 C d 0 22 1.222576 1 S s
55 1.075030 2 C d 0 6 -0.816566 1 S s
45 0.786985 2 C s 49 -0.727512 2 C s
62 0.642555 2 C d 2 46 -0.589522 2 C px
58 0.581506 2 C d -2 16 -0.556764 1 S px
Vector 124 Occ=0.000000D+00 E= 3.912909D+00
MO Center= -1.8D+00, -7.4D-01, -1.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.124827 5 H py 141 -0.732350 5 H py
137 -0.526879 5 H px 84 -0.520355 3 Cl s
119 0.498796 4 Cl s 52 -0.447016 2 C pz
140 0.349089 5 H px 20 0.234957 1 S py
32 -0.125109 1 S d -1 19 -0.117192 1 S px
Vector 125 Occ=0.000000D+00 E= 4.002322D+00
MO Center= -1.8D+00, -7.2D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.424722 1 S s 142 -1.048061 5 H pz
139 0.992161 5 H pz 135 -0.797255 5 H s
119 -0.742733 4 Cl s 52 0.723016 2 C pz
18 -0.710135 1 S pz 137 -0.702583 5 H px
84 0.625779 3 Cl s 136 0.535286 5 H s
Vector 126 Occ=0.000000D+00 E= 4.118392D+00
MO Center= -1.6D+00, -6.2D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.841407 2 C s 119 -1.839781 4 Cl s
135 1.085518 5 H s 6 -0.942365 1 S s
142 0.946270 5 H pz 137 -0.824878 5 H px
139 -0.817361 5 H pz 52 0.748419 2 C pz
140 0.679475 5 H px 61 0.601724 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.277087D+00
MO Center= -1.6D+00, -6.3D-01, 8.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.020733 1 S s 3 -2.562228 1 S s
5 -1.891078 1 S s 50 0.956150 2 C px
6 0.901030 1 S s 22 0.731023 1 S s
84 -0.605691 3 Cl s 2 0.456281 1 S s
18 0.443150 1 S pz 134 0.439001 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012006D+01
MO Center= 8.4D-01, 3.1D-01, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.255946 3 Cl s 101 2.247953 4 Cl s
49 2.085717 2 C s 65 -1.897274 3 Cl s
100 -1.890808 4 Cl s 84 -1.821804 3 Cl s
119 -1.565574 4 Cl s 67 -1.470378 3 Cl s
102 -1.465470 4 Cl s 68 1.375117 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018519D+01
MO Center= 8.5D-01, 3.1D-01, -9.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.263234 3 Cl s 101 -2.270394 4 Cl s
84 -2.093336 3 Cl s 119 2.086320 4 Cl s
65 -1.895795 3 Cl s 100 1.902034 4 Cl s
52 -1.527016 2 C pz 67 -1.466412 3 Cl s
102 1.471142 4 Cl s 68 1.252553 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767352D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269271 1 S py 8 -1.118557 1 S py
14 -0.872983 1 S py 17 0.548579 1 S py
10 -0.530835 1 S px 7 0.467817 1 S px
13 0.364698 1 S px 20 -0.315609 1 S py
16 -0.225717 1 S px 24 0.153157 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783200D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386295 1 S pz 9 -1.208207 1 S pz
15 -1.030243 1 S pz 18 0.975837 1 S pz
6 -0.485078 1 S s 134 0.407410 5 H s
22 -0.378770 1 S s 21 -0.346524 1 S pz
50 -0.284542 2 C px 84 0.252734 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.797814D+01
MO Center= -1.6D+00, -6.3D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.723092 1 S s 10 -1.295684 1 S px
49 -1.274422 2 C s 7 1.116469 1 S px
16 -1.115416 1 S px 13 1.041917 1 S px
45 0.990473 2 C s 6 -0.936860 1 S s
50 0.707853 2 C px 46 -0.631806 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371073D+01
MO Center= -1.5D-03, 6.2D-02, 7.6D-04, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174539 2 C s 36 2.020026 2 C s
49 1.072916 2 C s 22 -0.996686 1 S s
45 -0.690618 2 C s 41 0.550638 2 C s
50 -0.395749 2 C px 23 -0.304357 1 S px
51 -0.180304 2 C py 74 0.180989 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609759D+01
MO Center= 8.4D-01, 3.1D-01, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.381955 3 Cl py 70 2.357147 3 Cl py
108 2.266609 4 Cl py 105 2.242953 4 Cl py
76 -1.670289 3 Cl py 111 -1.589085 4 Cl py
79 0.865499 3 Cl py 114 0.822718 4 Cl py
72 -0.744859 3 Cl px 69 -0.737094 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614204D+01
MO Center= 8.4D-01, 3.1D-01, 6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.144019 4 Cl py 105 -2.122558 4 Cl py
73 2.024174 3 Cl py 70 2.003961 3 Cl py
111 1.509116 4 Cl py 76 -1.425114 3 Cl py
107 1.228112 4 Cl px 104 1.215797 4 Cl px
72 -1.188218 3 Cl px 69 -1.176331 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620681D+01
MO Center= 8.4D-01, 3.0D-01, 7.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.618805 4 Cl px 104 -1.603331 4 Cl px
72 1.559861 3 Cl px 69 1.545018 3 Cl px
109 1.506492 4 Cl pz 106 1.492666 4 Cl pz
74 1.368451 3 Cl pz 71 1.355914 3 Cl pz
108 -1.186801 4 Cl py 105 -1.175567 4 Cl py
Vector 137 Occ=0.000000D+00 E= 2.633939D+01
MO Center= 8.5D-01, 3.1D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.166290 3 Cl px 69 2.148794 3 Cl px
107 2.012478 4 Cl px 104 1.996228 4 Cl px
75 -1.552013 3 Cl px 110 -1.442220 4 Cl px
74 1.098716 3 Cl pz 109 -1.096662 4 Cl pz
71 1.089490 3 Cl pz 106 -1.087466 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710007D+01
MO Center= 8.1D-01, 3.0D-01, 2.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.986407 3 Cl pz 74 1.987685 3 Cl pz
106 1.987375 4 Cl pz 109 1.988727 4 Cl pz
77 -1.525013 3 Cl pz 112 -1.524940 4 Cl pz
104 1.487136 4 Cl px 107 1.488515 4 Cl px
69 -1.372117 3 Cl px 72 -1.373354 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.753347D+01
MO Center= 8.2D-01, 3.0D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.306318 3 Cl pz 74 2.300164 3 Cl pz
106 -2.199704 4 Cl pz 109 -2.193939 4 Cl pz
49 1.991315 2 C s 77 -1.802944 3 Cl pz
45 -1.785400 2 C s 112 1.717963 4 Cl pz
80 1.324371 3 Cl pz 115 -1.250835 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895752D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880763 1 S s 1 -1.538814 1 S s
3 -1.365931 1 S s 4 0.912913 1 S s
5 -0.415601 1 S s 50 0.208590 2 C px
6 0.206342 1 S s 22 0.150819 1 S s
84 -0.126981 3 Cl s 18 0.092562 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162266D+02
MO Center= 8.4D-01, 3.1D-01, -1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.356574 3 Cl s 99 1.356231 4 Cl s
63 -1.090856 3 Cl s 98 -1.090591 4 Cl s
65 -1.029211 3 Cl s 100 -1.028874 4 Cl s
66 0.703886 3 Cl s 101 0.703558 4 Cl s
49 0.491505 2 C s 84 -0.429410 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162916D+02
MO Center= 8.4D-01, 3.1D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.356767 3 Cl s 99 -1.357074 4 Cl s
63 -1.090707 3 Cl s 98 1.090964 4 Cl s
65 -1.031538 3 Cl s 100 1.031697 4 Cl s
66 0.708235 3 Cl s 101 -0.708254 4 Cl s
84 -0.499822 3 Cl s 119 0.496653 4 Cl s
center of mass
--------------
x = 0.07568094 y = 0.01858541 z = 0.01772810
moments of inertia (a.u.)
------------------
638.542829426669 -187.586970475682 3.238462032595
-187.586970475682 1055.037553934874 6.882127227056
3.238462032595 6.882127227056 561.059266042804
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.020602 -0.522569 -0.522569 1.065739
1 0 1 0 0.049159 0.128552 0.128552 -0.207945
1 0 0 1 -0.314060 -0.112120 -0.112120 -0.089821
2 2 0 0 -42.328797 -145.315277 -145.315277 248.301757
2 1 1 0 -1.021013 -48.224156 -48.224156 95.427299
2 1 0 1 1.590506 -0.330970 -0.330970 2.252446
2 0 2 0 -40.581746 -38.704310 -38.704310 36.826873
2 0 1 1 0.701257 1.248667 1.248667 -1.796076
2 0 0 2 -40.737305 -159.369164 -159.369164 278.001022
Line search:
step= 1.00 grad=-5.8D-04 hess=-2.0D-04 energy= -1357.227213 mode=negative
new step= 2.00 predicted energy= -1357.228379
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.62119108 -0.63859193 0.10142200
2 C 6.0000 -0.01585106 0.08567466 0.00184314
3 Cl 17.0000 0.81116002 0.30616972 -1.50771340
4 Cl 17.0000 0.86769703 0.29235415 1.47773594
5 H 1.0000 -1.82207666 -0.74774010 -1.21126188
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 250.4767075922
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.2931952899 -0.5220505337 -0.1645346446
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 119.0
Time prior to 1st pass: 119.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2276246088 -1.61D+03 1.84D-03 2.61D-03 120.3
d= 0,ls=0.0,diis 2 -1357.2282794190 -6.55D-04 3.77D-04 1.83D-04 121.6
d= 0,ls=0.0,diis 3 -1357.2283313284 -5.19D-05 3.19D-04 1.00D-04 123.0
d= 0,ls=0.0,diis 4 -1357.2283471164 -1.58D-05 3.37D-04 1.81D-05 124.3
d= 0,ls=0.0,diis 5 -1357.2283525235 -5.41D-06 1.85D-04 2.24D-06 125.7
d= 0,ls=0.0,diis 6 -1357.2283536073 -1.08D-06 2.42D-04 2.29D-07 127.0
d= 0,ls=0.0,diis 7 -1357.2283541295 -5.22D-07 7.59D-05 3.84D-08 128.4
d= 0,ls=0.0,diis 8 -1357.2283541664 -3.68D-08 2.10D-05 2.81D-09 129.7
d= 0,ls=0.0,diis 9 -1357.2283541862 -1.98D-08 5.67D-06 7.24D-10 131.0
Total DFT energy = -1357.228354186207
One electron energy = -2383.170325556662
Coulomb energy = 863.600418774063
Exchange-Corr. energy = -88.135154995773
Nuclear repulsion energy = 250.476707592165
Numeric. integr. density = 57.999998520588
Total iterative time = 12.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024978D+02
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024958D+02
MO Center= 8.7D-01, 2.9D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972962D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.039035D+01
MO Center= -1.6D-02, 8.6D-02, 1.8D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564291 2 C s 37 0.464007 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638064D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615907 3 Cl s 65 0.496435 3 Cl s
64 -0.327307 3 Cl s 63 -0.121985 3 Cl s
67 0.050616 3 Cl s 84 0.033896 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.636109D+00
MO Center= 8.7D-01, 2.9D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615916 4 Cl s 100 0.496426 4 Cl s
99 -0.327306 4 Cl s 98 -0.121984 4 Cl s
102 0.050618 4 Cl s 119 0.031635 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093356D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.597975 1 S s 3 0.516024 1 S s
2 -0.320422 1 S s 1 -0.119727 1 S s
5 0.046237 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362965D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.079544 3 Cl pz 69 -0.583123 3 Cl px
74 0.292647 3 Cl pz 70 -0.166579 3 Cl py
72 -0.158077 3 Cl px 73 -0.045156 3 Cl py
77 0.040245 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.361025D+00
MO Center= 8.7D-01, 2.9D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.054892 4 Cl pz 104 0.628438 4 Cl px
109 0.285964 4 Cl pz 107 0.170360 4 Cl px
105 0.159541 4 Cl py 108 0.043248 4 Cl py
112 0.039332 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357438D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.015664 3 Cl px 71 0.605689 3 Cl pz
70 0.369912 3 Cl py 72 0.275219 3 Cl px
74 0.164125 3 Cl pz 73 0.100237 3 Cl py
75 0.036640 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356475D+00
MO Center= 8.1D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.170811 3 Cl py 69 -0.404026 3 Cl px
73 0.317237 3 Cl py 72 -0.109473 3 Cl px
76 0.042109 3 Cl py 71 -0.037547 3 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.355499D+00
MO Center= 8.7D-01, 2.9D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.992148 4 Cl px 106 -0.646260 4 Cl pz
105 0.365026 4 Cl py 107 0.268846 4 Cl px
109 -0.175119 4 Cl pz 108 0.098913 4 Cl py
110 0.035805 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354501D+00
MO Center= 8.7D-01, 2.9D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.173324 4 Cl py 104 -0.394287 4 Cl px
108 0.317918 4 Cl py 107 -0.106834 4 Cl px
106 0.057407 4 Cl pz 111 0.042196 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015150D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.515115 1 S pz 10 0.440116 1 S px
9 0.275565 1 S pz 7 0.235439 1 S px
11 0.207508 1 S py 8 0.111008 1 S py
15 0.040561 1 S pz 13 0.035293 1 S px
Vector 15 Occ=2.000000D+00 E=-6.012882D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.486650 1 S pz 10 0.471582 1 S px
9 -0.260531 1 S pz 7 0.252454 1 S px
11 0.207392 1 S py 8 0.111030 1 S py
15 -0.037647 1 S pz 13 0.037124 1 S px
Vector 16 Occ=2.000000D+00 E=-6.008644D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.645464 1 S py 8 0.345868 1 S py
10 -0.293428 1 S px 7 -0.157225 1 S px
14 0.048039 1 S py
Vector 17 Occ=2.000000D+00 E=-8.009078D-01
MO Center= 4.9D-01, 1.9D-01, -2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.357891 3 Cl s 102 0.354073 4 Cl s
68 0.319541 3 Cl s 103 0.317808 4 Cl s
41 0.241836 2 C s 66 -0.242511 3 Cl s
101 -0.240039 4 Cl s 5 0.132313 1 S s
65 -0.120206 3 Cl s 100 -0.118911 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.352423D-01
MO Center= 7.3D-01, 2.7D-01, -9.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.433880 3 Cl s 102 -0.435360 4 Cl s
68 0.408448 3 Cl s 103 -0.407462 4 Cl s
66 -0.291373 3 Cl s 101 0.292298 4 Cl s
65 -0.144891 3 Cl s 100 0.145309 4 Cl s
44 -0.093147 2 C pz 119 0.084354 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.597286D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.561679 1 S s 6 0.367123 1 S s
4 -0.321853 1 S s 3 -0.174000 1 S s
67 -0.167471 3 Cl s 68 -0.167071 3 Cl s
103 -0.162155 4 Cl s 102 -0.159730 4 Cl s
66 0.111366 3 Cl s 101 0.106624 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.538811D-01
MO Center= 2.2D-03, -8.9D-03, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.329676 2 C s 45 0.314675 2 C s
103 -0.245120 4 Cl s 68 -0.225700 3 Cl s
102 -0.208969 4 Cl s 5 -0.188705 1 S s
67 -0.181299 3 Cl s 115 -0.171556 4 Cl pz
80 0.161740 3 Cl pz 6 -0.156322 1 S s
Vector 21 Occ=2.000000D+00 E=-3.425714D-01
MO Center= -2.3D-01, -8.8D-02, -4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.265856 3 Cl pz 18 -0.220475 1 S pz
71 -0.165770 3 Cl pz 113 0.155689 4 Cl px
134 0.153200 5 H s 44 -0.148428 2 C pz
68 -0.143269 3 Cl s 78 -0.142893 3 Cl px
6 -0.138454 1 S s 15 -0.128002 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.070046D-01
MO Center= 1.3D-01, 4.3D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.327189 4 Cl pz 78 -0.215442 3 Cl px
16 0.212254 1 S px 106 -0.205365 4 Cl pz
118 0.165982 4 Cl pz 42 -0.155194 2 C px
112 0.151071 4 Cl pz 44 -0.142347 2 C pz
69 0.136855 3 Cl px 81 -0.119507 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.671168D-01
MO Center= 4.3D-01, 1.8D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.299068 3 Cl py 114 0.292932 4 Cl py
70 -0.184322 3 Cl py 105 -0.180536 4 Cl py
43 0.178679 2 C py 82 0.172578 3 Cl py
117 0.167421 4 Cl py 76 0.137065 3 Cl py
111 0.134155 4 Cl py 47 0.126968 2 C py
Vector 24 Occ=2.000000D+00 E=-2.551095D-01
MO Center= -7.1D-01, -2.9D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297931 1 S s 18 0.280877 1 S pz
80 0.249541 3 Cl pz 5 0.232013 1 S s
113 0.199423 4 Cl px 134 -0.193622 5 H s
15 0.165834 1 S pz 71 -0.155991 3 Cl pz
83 0.146706 3 Cl pz 4 -0.128573 1 S s
Vector 25 Occ=2.000000D+00 E=-2.052496D-01
MO Center= 8.2D-01, 2.9D-01, 6.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.397311 4 Cl py 79 0.372978 3 Cl py
117 -0.264050 4 Cl py 82 0.249692 3 Cl py
105 0.244577 4 Cl py 70 -0.229459 3 Cl py
111 -0.185918 4 Cl py 76 0.174542 3 Cl py
78 -0.140812 3 Cl px 81 -0.095883 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.990248D-01
MO Center= 3.0D-01, 8.6D-02, 6.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.383396 4 Cl px 116 0.270296 4 Cl px
104 -0.237411 4 Cl px 16 0.210927 1 S px
78 0.187214 3 Cl px 110 0.180916 4 Cl px
115 -0.166873 4 Cl pz 81 0.125676 3 Cl px
118 -0.124123 4 Cl pz 17 0.121041 1 S py
Vector 27 Occ=2.000000D+00 E=-1.893381D-01
MO Center= 5.1D-01, 1.8D-01, -5.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.370176 3 Cl px 81 0.272068 3 Cl px
80 0.239358 3 Cl pz 115 0.239767 4 Cl pz
69 -0.225002 3 Cl px 113 -0.179276 4 Cl px
83 0.173383 3 Cl pz 75 0.171198 3 Cl px
118 0.163540 4 Cl pz 71 -0.150060 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.529256D-01
MO Center= -1.1D+00, -4.2D-01, 6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.443583 1 S py 20 0.268184 1 S py
14 0.219994 1 S py 16 -0.218702 1 S px
114 -0.184852 4 Cl py 79 -0.168241 3 Cl py
11 -0.151290 1 S py 117 -0.141738 4 Cl py
82 -0.130765 3 Cl py 19 -0.128581 1 S px
Vector 29 Occ=2.000000D+00 E= 1.625783D-02
MO Center= -2.1D-01, -3.2D-02, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.530499 2 C py 47 0.456101 2 C py
43 0.327474 2 C py 24 -0.237352 1 S py
17 -0.234508 1 S py 20 -0.223986 1 S py
86 -0.218627 3 Cl py 39 0.213946 2 C py
50 -0.212637 2 C px 121 -0.192711 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.237864D-01
MO Center= -2.5D+00, -9.4D-01, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.657606 1 S s 49 -6.640966 2 C s
136 -4.755308 5 H s 25 -1.966836 1 S pz
119 1.832521 4 Cl s 84 1.780868 3 Cl s
23 1.086651 1 S px 85 -0.578638 3 Cl px
51 0.560115 2 C py 122 -0.543987 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.566347D-01
MO Center= 2.7D-01, 1.2D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.175886 1 S s 84 -4.915126 3 Cl s
50 4.626191 2 C px 119 -3.243971 4 Cl s
23 2.383366 1 S px 87 -2.065297 3 Cl pz
49 2.055009 2 C s 122 1.740651 4 Cl pz
51 1.514987 2 C py 24 1.238113 1 S py
Vector 32 Occ=0.000000D+00 E= 1.654566D-01
MO Center= -3.6D-01, -1.2D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.452022 4 Cl s 52 -2.788750 2 C pz
84 -2.647643 3 Cl s 49 -2.306316 2 C s
122 -1.961449 4 Cl pz 23 1.218035 1 S px
136 1.202012 5 H s 87 -1.113438 3 Cl pz
22 -1.071484 1 S s 120 -1.027461 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.708683D-01
MO Center= -4.5D-01, -2.8D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.879174 3 Cl s 49 -5.262774 2 C s
52 4.533528 2 C pz 119 -3.748407 4 Cl s
87 2.114542 3 Cl pz 23 1.841451 1 S px
136 1.576886 5 H s 85 -1.511413 3 Cl px
22 1.157324 1 S s 120 1.079805 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.844743D-01
MO Center= -1.1D+00, -2.2D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.049084 2 C s 22 -6.252769 1 S s
52 4.266972 2 C pz 119 -4.014336 4 Cl s
84 3.536691 3 Cl s 50 -2.739237 2 C px
25 -1.893173 1 S pz 120 1.651917 4 Cl px
23 -1.511451 1 S px 24 -1.203685 1 S py
Vector 35 Occ=0.000000D+00 E= 1.889406D-01
MO Center= -1.5D+00, -1.0D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.791224 1 S py 119 -1.171225 4 Cl s
20 -1.052081 1 S py 49 1.003850 2 C s
52 0.971502 2 C pz 23 -0.954303 1 S px
51 -0.902116 2 C py 25 -0.677087 1 S pz
86 0.537464 3 Cl py 84 0.507061 3 Cl s
Vector 36 Occ=0.000000D+00 E= 2.137199D-01
MO Center= 1.6D+00, 5.7D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.623244 2 C s 119 -1.454426 4 Cl s
50 1.152463 2 C px 85 -1.058086 3 Cl px
122 0.935921 4 Cl pz 87 -0.789397 3 Cl pz
45 0.689343 2 C s 120 -0.692291 4 Cl px
81 0.565748 3 Cl px 52 0.521291 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.222430D-01
MO Center= 5.1D-01, 1.4D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.807305 1 S s 50 2.528875 2 C px
119 -1.758526 4 Cl s 49 -1.724138 2 C s
51 1.586128 2 C py 136 -1.586251 5 H s
86 -1.414551 3 Cl py 24 1.398956 1 S py
121 -1.300532 4 Cl py 25 -1.255926 1 S pz
Vector 38 Occ=0.000000D+00 E= 2.252794D-01
MO Center= -5.1D-01, -1.6D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.650191 1 S s 50 7.203748 2 C px
49 -5.075370 2 C s 119 -4.413403 4 Cl s
136 -4.090931 5 H s 25 -3.198064 1 S pz
51 2.894200 2 C py 23 2.825453 1 S px
84 -2.411160 3 Cl s 52 1.197498 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.313645D-01
MO Center= 7.9D-01, 3.1D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.476246 4 Cl py 86 -1.256397 3 Cl py
119 -0.924661 4 Cl s 22 0.809556 1 S s
117 -0.663486 4 Cl py 52 0.598669 2 C pz
82 0.560128 3 Cl py 120 -0.523033 4 Cl px
50 0.500760 2 C px 85 0.387709 3 Cl px
Vector 40 Occ=0.000000D+00 E= 2.469107D-01
MO Center= -4.9D-02, -5.6D-02, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.128387 1 S s 136 -4.610377 5 H s
50 2.675703 2 C px 85 -2.029734 3 Cl px
25 -1.671643 1 S pz 87 -1.641192 3 Cl pz
119 -1.557842 4 Cl s 52 1.478941 2 C pz
49 -1.212764 2 C s 51 1.126018 2 C py
Vector 41 Occ=0.000000D+00 E= 2.506134D-01
MO Center= -7.2D-01, -3.2D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.161625 1 S s 136 -5.801724 5 H s
25 -4.113061 1 S pz 50 2.718058 2 C px
49 -2.064725 2 C s 120 -1.867322 4 Cl px
21 1.582377 1 S pz 19 1.211908 1 S px
122 1.185607 4 Cl pz 51 1.179064 2 C py
Vector 42 Occ=0.000000D+00 E= 2.663462D-01
MO Center= -4.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.110821 2 C s 119 -6.224836 4 Cl s
84 -3.248581 3 Cl s 50 2.851454 2 C px
22 -2.537244 1 S s 122 2.270179 4 Cl pz
23 -2.027901 1 S px 87 -1.727337 3 Cl pz
45 -1.680394 2 C s 52 1.678594 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.869559D-01
MO Center= -6.4D-01, 1.4D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.891394 2 C pz 119 -10.848734 4 Cl s
84 10.349157 3 Cl s 85 -2.012278 3 Cl px
25 -1.854133 1 S pz 120 1.820629 4 Cl px
22 1.222298 1 S s 50 1.020478 2 C px
21 -1.005410 1 S pz 49 -0.681357 2 C s
Vector 44 Occ=0.000000D+00 E= 2.954516D-01
MO Center= 8.7D-02, -4.7D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.314054 2 C s 84 -4.362492 3 Cl s
50 4.092442 2 C px 51 -3.032243 2 C py
22 -2.922419 1 S s 119 -2.923447 4 Cl s
86 1.366811 3 Cl py 121 1.177321 4 Cl py
23 -1.131903 1 S px 52 -1.111622 2 C pz
Vector 45 Occ=0.000000D+00 E= 2.965642D-01
MO Center= -2.7D-01, 5.4D-01, -4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.760121 2 C s 22 -5.430870 1 S s
84 -3.552944 3 Cl s 51 2.987769 2 C py
119 -2.201727 4 Cl s 50 1.476215 2 C px
135 1.430005 5 H s 136 1.355987 5 H s
121 -1.241236 4 Cl py 24 -1.189477 1 S py
Vector 46 Occ=0.000000D+00 E= 3.175704D-01
MO Center= -5.4D-01, -2.7D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.392982 2 C s 84 -6.982412 3 Cl s
22 -4.985332 1 S s 119 -4.418276 4 Cl s
136 2.079881 5 H s 52 -1.620984 2 C pz
25 1.604760 1 S pz 85 1.493260 3 Cl px
23 -1.372434 1 S px 87 -1.272376 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.248084D-01
MO Center= -7.5D-02, -3.4D-02, -4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.625355 1 S s 84 -3.256071 3 Cl s
50 3.110825 2 C px 119 -2.502926 4 Cl s
23 2.115909 1 S px 87 -1.477591 3 Cl pz
68 1.163649 3 Cl s 48 1.080795 2 C pz
24 1.064823 1 S py 83 1.042582 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.361672D-01
MO Center= -1.6D-01, 1.6D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 28.235917 2 C s 22 -25.400215 1 S s
50 -9.449811 2 C px 51 -4.748741 2 C py
23 -4.340282 1 S px 136 4.017032 5 H s
84 -3.609213 3 Cl s 25 2.763165 1 S pz
119 -2.465282 4 Cl s 24 -1.996334 1 S py
Vector 49 Occ=0.000000D+00 E= 3.552711D-01
MO Center= 4.9D-02, 2.9D-01, -8.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -14.570195 3 Cl s 22 13.550125 1 S s
50 12.250764 2 C px 119 -9.283052 4 Cl s
49 7.637228 2 C s 51 4.186890 2 C py
87 -3.601502 3 Cl pz 122 3.127435 4 Cl pz
52 -2.923433 2 C pz 23 2.657405 1 S px
Vector 50 Occ=0.000000D+00 E= 3.785587D-01
MO Center= 4.4D-01, 6.2D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -21.559070 4 Cl s 84 20.369951 3 Cl s
52 17.662292 2 C pz 122 4.143624 4 Cl pz
87 3.964668 3 Cl pz 120 3.852962 4 Cl px
85 -3.614461 3 Cl px 25 -1.652487 1 S pz
103 1.151977 4 Cl s 68 -1.051265 3 Cl s
Vector 51 Occ=0.000000D+00 E= 4.753518D-01
MO Center= -1.9D+00, -7.3D-01, 4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.225167 1 S s 21 2.666472 1 S pz
25 -2.652479 1 S pz 49 -2.352462 2 C s
136 -1.271267 5 H s 19 -0.894775 1 S px
23 0.863838 1 S px 6 -0.743159 1 S s
18 -0.694506 1 S pz 45 0.667540 2 C s
Vector 52 Occ=0.000000D+00 E= 5.015921D-01
MO Center= -1.7D+00, -6.2D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.328907 1 S py 24 -1.503302 1 S py
19 -1.368630 1 S px 49 1.012884 2 C s
22 -0.954937 1 S s 17 -0.874553 1 S py
23 0.701373 1 S px 16 0.489064 1 S px
136 0.305573 5 H s 51 -0.292458 2 C py
Vector 53 Occ=0.000000D+00 E= 5.100216D-01
MO Center= -1.2D+00, -5.7D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.985492 1 S s 49 -8.713390 2 C s
50 4.121099 2 C px 136 -2.709151 5 H s
19 2.532418 1 S px 25 -2.135226 1 S pz
51 1.913929 2 C py 20 1.449953 1 S py
135 -1.159417 5 H s 6 0.947289 1 S s
Vector 54 Occ=0.000000D+00 E= 5.327437D-01
MO Center= -2.8D-01, -1.5D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.186044 1 S s 50 3.874858 2 C px
119 -3.282292 4 Cl s 52 2.279361 2 C pz
136 -1.764048 5 H s 49 -1.696649 2 C s
51 1.585039 2 C py 25 -1.483527 1 S pz
19 1.466493 1 S px 87 -1.119263 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.633209D-01
MO Center= -1.2D+00, -3.4D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.483511 4 Cl s 52 -4.664054 2 C pz
84 -3.606346 3 Cl s 49 -1.083087 2 C s
50 -1.055640 2 C px 122 -0.782966 4 Cl pz
135 -0.785701 5 H s 25 0.748661 1 S pz
85 0.713682 3 Cl px 120 -0.717004 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.868968D-01
MO Center= 8.0D-01, 2.4D-01, -4.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.126600 1 S s 45 -2.506933 2 C s
19 1.465364 1 S px 49 -1.358226 2 C s
83 1.297816 3 Cl pz 136 -1.287362 5 H s
118 -1.217418 4 Cl pz 81 -1.114283 3 Cl px
116 -1.026423 4 Cl px 25 -0.972703 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.948617D-01
MO Center= -7.4D-01, -3.1D-01, -4.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.210664 2 C s 84 -3.968382 3 Cl s
52 -2.497415 2 C pz 135 2.348674 5 H s
21 1.696193 1 S pz 22 -1.337447 1 S s
50 0.752773 2 C px 23 -0.716985 1 S px
19 0.674756 1 S px 134 -0.622545 5 H s
Vector 58 Occ=0.000000D+00 E= 6.122298D-01
MO Center= -8.7D-01, -3.7D-01, -5.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.718660 3 Cl s 49 -4.884779 2 C s
50 -4.899752 2 C px 22 -3.911867 1 S s
119 3.384764 4 Cl s 135 -3.366823 5 H s
21 -2.501869 1 S pz 136 1.849110 5 H s
51 -1.722729 2 C py 52 1.544080 2 C pz
Vector 59 Occ=0.000000D+00 E= 6.247995D-01
MO Center= 6.8D-01, 2.7D-01, -1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.656926 4 Cl s 52 2.417133 2 C pz
84 2.364280 3 Cl s 83 1.916710 3 Cl pz
85 -1.504647 3 Cl px 22 1.118182 1 S s
81 1.123455 3 Cl px 136 -0.919544 5 H s
87 -0.799248 3 Cl pz 50 0.720948 2 C px
Vector 60 Occ=0.000000D+00 E= 6.281024D-01
MO Center= 8.3D-01, 2.7D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.554055 4 Cl pz 119 -1.280679 4 Cl s
46 1.228802 2 C px 52 1.044221 2 C pz
116 -0.989553 4 Cl px 120 0.946452 4 Cl px
84 0.880954 3 Cl s 49 -0.854574 2 C s
83 -0.810308 3 Cl pz 82 -0.721135 3 Cl py
Vector 61 Occ=0.000000D+00 E= 6.301325D-01
MO Center= 6.2D-01, 1.7D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.421210 4 Cl pz 22 1.254492 1 S s
82 1.177521 3 Cl py 86 -0.925399 3 Cl py
119 -0.843846 4 Cl s 117 -0.733884 4 Cl py
46 0.698216 2 C px 120 0.662341 4 Cl px
116 -0.597518 4 Cl px 121 0.587245 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.392545D-01
MO Center= 8.2D-01, 4.0D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.547316 1 S s 50 1.961479 2 C px
117 -1.507058 4 Cl py 119 -1.287984 4 Cl s
82 -1.224976 3 Cl py 84 -1.193830 3 Cl s
121 0.916319 4 Cl py 114 0.721521 4 Cl py
20 0.686684 1 S py 86 0.679576 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.611485D-01
MO Center= 9.9D-01, 3.6D-01, 8.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.345743 3 Cl s 119 -4.659046 4 Cl s
52 3.794932 2 C pz 48 2.370700 2 C pz
116 1.883138 4 Cl px 81 -1.598791 3 Cl px
118 1.313020 4 Cl pz 83 1.076792 3 Cl pz
103 -0.986611 4 Cl s 87 0.888966 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.772337D-01
MO Center= 2.4D-01, 8.6D-02, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.552316 2 C s 84 -3.742084 3 Cl s
22 -2.913995 1 S s 119 -2.618743 4 Cl s
46 1.913320 2 C px 23 -1.132004 1 S px
83 -1.132799 3 Cl pz 19 1.051502 1 S px
81 0.977218 3 Cl px 116 0.825512 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.857931D-01
MO Center= 4.1D-01, 1.9D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.904396 3 Cl py 117 -0.892314 4 Cl py
86 -0.544476 3 Cl py 121 0.512067 4 Cl py
79 -0.464100 3 Cl py 114 0.458306 4 Cl py
22 0.374329 1 S s 93 -0.350447 3 Cl d -2
48 -0.312503 2 C pz 128 0.301291 4 Cl d -2
Vector 66 Occ=0.000000D+00 E= 7.068126D-01
MO Center= 3.8D-01, 1.1D-01, -8.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.007766 2 C s 22 -6.638120 1 S s
119 -2.222719 4 Cl s 136 1.626159 5 H s
50 -1.540397 2 C px 25 1.129931 1 S pz
51 -1.030860 2 C py 19 -1.020778 1 S px
23 -0.932259 1 S px 21 -0.803055 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.224324D-01
MO Center= 5.0D-02, -8.4D-03, 6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.916224 1 S s 50 1.206106 2 C px
84 -0.990765 3 Cl s 49 -0.908160 2 C s
19 0.903208 1 S px 136 -0.878164 5 H s
51 0.871322 2 C py 119 -0.613195 4 Cl s
117 0.595907 4 Cl py 135 0.561541 5 H s
Vector 68 Occ=0.000000D+00 E= 7.318754D-01
MO Center= 8.5D-01, 2.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.148071 1 S s 49 -0.940501 2 C s
82 0.720679 3 Cl py 117 -0.670952 4 Cl py
129 0.489336 4 Cl d -1 94 0.445966 3 Cl d -1
52 -0.428746 2 C pz 86 -0.399211 3 Cl py
79 -0.374035 3 Cl py 136 -0.374567 5 H s
Vector 69 Occ=0.000000D+00 E= 7.436512D-01
MO Center= 5.6D-01, 2.3D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.646224 3 Cl s 119 -3.921576 4 Cl s
52 2.861801 2 C pz 48 1.934106 2 C pz
49 -1.454664 2 C s 22 1.326545 1 S s
83 1.053742 3 Cl pz 118 0.880243 4 Cl pz
87 0.770199 3 Cl pz 122 0.669743 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.722206D-01
MO Center= 1.5D-01, 1.0D-01, -9.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.446589 2 C py 49 -1.069353 2 C s
47 -1.001806 2 C py 43 0.747802 2 C py
45 0.624884 2 C s 23 0.457629 1 S px
86 -0.455506 3 Cl py 121 -0.443143 4 Cl py
24 -0.431429 1 S py 50 -0.414812 2 C px
Vector 71 Occ=0.000000D+00 E= 7.997494D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.587633 1 S s 135 -2.004585 5 H s
136 2.001877 5 H s 49 -1.650671 2 C s
5 -1.474075 1 S s 50 1.045332 2 C px
25 0.858566 1 S pz 21 -0.841567 1 S pz
46 0.766507 2 C px 22 -0.736206 1 S s
Vector 72 Occ=0.000000D+00 E= 8.455767D-01
MO Center= 1.8D-01, 5.1D-02, -7.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.173545 3 Cl s 119 -2.114178 4 Cl s
52 2.003393 2 C pz 21 -1.224549 1 S pz
48 1.176962 2 C pz 83 1.055449 3 Cl pz
85 -0.972323 3 Cl px 120 0.967248 4 Cl px
118 0.928296 4 Cl pz 25 0.661666 1 S pz
Vector 73 Occ=0.000000D+00 E= 9.231577D-01
MO Center= -7.1D-01, -2.1D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.945723 3 Cl s 52 3.682226 2 C pz
6 -2.132952 1 S s 119 -2.046651 4 Cl s
50 -2.012894 2 C px 49 -1.468784 2 C s
25 -1.388996 1 S pz 87 1.335360 3 Cl pz
45 -1.279493 2 C s 134 1.221928 5 H s
Vector 74 Occ=0.000000D+00 E= 9.472303D-01
MO Center= 2.5D-01, 1.9D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 6.248824 4 Cl s 22 -5.359326 1 S s
50 -3.780614 2 C px 45 -3.752606 2 C s
6 1.896908 1 S s 23 -1.825201 1 S px
52 -1.687243 2 C pz 122 -1.201305 4 Cl pz
84 1.158779 3 Cl s 118 -1.076868 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.719853D-01
MO Center= -1.0D-01, 1.3D-01, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.599428 3 Cl s 49 -2.292863 2 C s
47 1.902745 2 C py 51 -1.241397 2 C py
52 1.052359 2 C pz 46 -0.846406 2 C px
82 -0.742028 3 Cl py 117 -0.609555 4 Cl py
45 -0.587903 2 C s 85 -0.575283 3 Cl px
Vector 76 Occ=0.000000D+00 E= 9.759132D-01
MO Center= -4.7D-01, -1.7D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.091096 4 Cl s 52 -4.130834 2 C pz
84 -3.821056 3 Cl s 6 -3.204712 1 S s
46 -1.896013 2 C px 50 -1.455481 2 C px
122 -1.279269 4 Cl pz 134 1.253885 5 H s
48 -1.178681 2 C pz 5 1.169985 1 S s
Vector 77 Occ=0.000000D+00 E= 1.030142D+00
MO Center= -1.0D+00, -3.5D-01, -3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.327956 3 Cl s 22 -3.946732 1 S s
50 -3.659876 2 C px 6 -3.164571 1 S s
48 1.652511 2 C pz 119 1.397930 4 Cl s
52 1.336850 2 C pz 87 1.319343 3 Cl pz
51 -1.280067 2 C py 46 -1.251062 2 C px
Vector 78 Occ=0.000000D+00 E= 1.044807D+00
MO Center= -1.5D+00, -5.4D-01, -6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.567744 1 S s 49 -2.872250 2 C s
50 1.849900 2 C px 141 1.115743 5 H py
84 -0.907816 3 Cl s 45 0.889580 2 C s
32 0.715431 1 S d -1 24 0.640963 1 S py
51 0.626368 2 C py 23 0.610477 1 S px
Vector 79 Occ=0.000000D+00 E= 1.068535D+00
MO Center= -1.7D-01, 5.4D-02, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.729178 2 C pz 84 -2.732486 3 Cl s
52 -2.690959 2 C pz 68 1.998176 3 Cl s
119 1.788564 4 Cl s 103 -1.683593 4 Cl s
6 1.618251 1 S s 25 1.132346 1 S pz
21 -1.064366 1 S pz 44 -0.827632 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.072210D+00
MO Center= -1.4D-01, -2.4D-01, 3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.481084 2 C s 22 -6.604900 1 S s
45 -3.376774 2 C s 6 2.251646 1 S s
119 -2.129264 4 Cl s 50 -1.866533 2 C px
23 -1.781041 1 S px 41 1.699129 2 C s
46 1.445305 2 C px 51 -1.304923 2 C py
Vector 81 Occ=0.000000D+00 E= 1.076547D+00
MO Center= 3.6D-01, 3.1D-01, 2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.960797 2 C px 50 -2.216850 2 C px
119 2.183415 4 Cl s 6 1.822321 1 S s
22 -1.620988 1 S s 47 1.482281 2 C py
103 -1.421165 4 Cl s 16 1.185332 1 S px
49 -1.158788 2 C s 68 -0.813436 3 Cl s
Vector 82 Occ=0.000000D+00 E= 1.107873D+00
MO Center= -1.3D+00, -5.2D-01, -5.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.800526 2 C s 6 -3.453986 1 S s
84 -3.431770 3 Cl s 22 -2.879123 1 S s
45 2.337737 2 C s 19 -1.643351 1 S px
52 -1.550185 2 C pz 5 1.036001 1 S s
135 1.021840 5 H s 140 0.957517 5 H px
Vector 83 Occ=0.000000D+00 E= 1.263702D+00
MO Center= 3.7D-02, 7.3D-03, 7.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.401438 4 Cl s 62 -0.919005 2 C d 2
58 0.837391 2 C d -2 22 -0.822732 1 S s
50 -0.589916 2 C px 102 0.564770 4 Cl s
46 -0.479328 2 C px 49 -0.479353 2 C s
84 0.458621 3 Cl s 35 -0.434808 1 S d 2
Vector 84 Occ=0.000000D+00 E= 1.280450D+00
MO Center= 8.5D-02, 1.1D-02, -8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.691970 3 Cl s 59 -1.188268 2 C d -1
119 -1.168743 4 Cl s 52 1.090188 2 C pz
48 0.544788 2 C pz 22 -0.520932 1 S s
94 -0.493405 3 Cl d -1 61 -0.449491 2 C d 1
82 -0.446386 3 Cl py 67 0.417509 3 Cl s
Vector 85 Occ=0.000000D+00 E= 1.322407D+00
MO Center= 8.3D-02, 5.8D-03, 8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -3.046574 1 S s 6 2.873057 1 S s
46 2.716674 2 C px 103 -2.412277 4 Cl s
119 2.346957 4 Cl s 50 -1.956966 2 C px
84 1.960087 3 Cl s 68 -1.859563 3 Cl s
102 1.649337 4 Cl s 45 -1.489371 2 C s
Vector 86 Occ=0.000000D+00 E= 1.388015D+00
MO Center= 8.5D-01, 2.9D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -4.802175 3 Cl s 68 4.453764 3 Cl s
119 4.218368 4 Cl s 103 -3.754603 4 Cl s
52 -3.339557 2 C pz 48 3.135341 2 C pz
67 -2.215238 3 Cl s 102 1.841251 4 Cl s
87 -1.550310 3 Cl pz 83 1.437402 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.497704D+00
MO Center= 2.8D-01, 1.5D-01, 9.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.568290 2 C s 49 -4.985304 2 C s
103 -4.731960 4 Cl s 119 2.925300 4 Cl s
84 2.091260 3 Cl s 68 -2.052602 3 Cl s
118 1.683991 4 Cl pz 6 -1.592377 1 S s
48 1.571422 2 C pz 41 -1.405476 2 C s
Vector 88 Occ=0.000000D+00 E= 1.512987D+00
MO Center= -1.2D+00, -4.8D-01, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.870232 1 S s 142 -2.371917 5 H pz
18 -2.252939 1 S pz 135 -2.226893 5 H s
45 -2.141578 2 C s 134 -2.071999 5 H s
22 -1.806280 1 S s 68 1.611496 3 Cl s
33 1.140026 1 S d 0 136 1.079882 5 H s
Vector 89 Occ=0.000000D+00 E= 1.539192D+00
MO Center= -1.7D-02, 8.6D-02, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.479463 2 C px 68 -2.303724 3 Cl s
60 2.105572 2 C d 0 16 1.716825 1 S px
22 -1.254122 1 S s 49 1.141121 2 C s
134 1.015120 5 H s 48 -1.005534 2 C pz
6 0.982403 1 S s 33 -0.980255 1 S d 0
Vector 90 Occ=0.000000D+00 E= 1.559321D+00
MO Center= -4.7D-01, -1.2D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.260510 2 C s 45 3.928581 2 C s
68 -2.697912 3 Cl s 48 -1.844259 2 C pz
84 1.842165 3 Cl s 61 1.776634 2 C d 1
119 1.680372 4 Cl s 134 -1.602746 5 H s
18 -1.565027 1 S pz 142 -1.570862 5 H pz
Vector 91 Occ=0.000000D+00 E= 1.896079D+00
MO Center= -1.6D+00, -6.4D-01, 9.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.896390 1 S py 14 -1.659120 1 S py
20 -1.177795 1 S py 16 -0.802851 1 S px
13 0.723472 1 S px 24 0.523325 1 S py
19 0.499601 1 S px 119 0.416889 4 Cl s
50 -0.413272 2 C px 11 0.382576 1 S py
Vector 92 Occ=0.000000D+00 E= 2.028602D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.420250 1 S pz 6 -2.042420 1 S s
15 -1.821652 1 S pz 134 1.829444 5 H s
84 1.406557 3 Cl s 21 -1.274843 1 S pz
45 0.926366 2 C s 142 0.878138 5 H pz
52 0.841290 2 C pz 49 -0.825323 2 C s
Vector 93 Occ=0.000000D+00 E= 2.156847D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.912383 1 S s 49 -3.728678 2 C s
16 -3.124984 1 S px 50 2.634905 2 C px
45 2.562117 2 C s 6 -2.194567 1 S s
46 -1.805158 2 C px 13 1.640949 1 S px
136 -1.626893 5 H s 17 -1.403265 1 S py
Vector 94 Occ=0.000000D+00 E= 2.386343D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.904530 1 S d -1 32 -0.665402 1 S d -1
119 -0.559996 4 Cl s 114 0.537616 4 Cl py
84 0.533858 3 Cl s 111 -0.533293 4 Cl py
52 0.485705 2 C pz 29 0.449694 1 S d 1
79 -0.409582 3 Cl py 76 0.403435 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.404371D+00
MO Center= -1.3D+00, -5.3D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.920961 1 S s 28 -0.786853 1 S d 0
33 0.784515 1 S d 0 134 -0.781148 5 H s
45 -0.564372 2 C s 110 -0.478714 4 Cl px
21 -0.451922 1 S pz 113 0.426550 4 Cl px
26 -0.396681 1 S d -2 29 0.394597 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.446237D+00
MO Center= -1.3D+00, -5.2D-01, 3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.776785 1 S d 2 26 -0.664671 1 S d -2
35 -0.661557 1 S d 2 79 -0.550067 3 Cl py
31 0.540070 1 S d -2 76 0.509679 3 Cl py
114 -0.409548 4 Cl py 111 0.383504 4 Cl py
49 0.377617 2 C s 82 0.348248 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.457635D+00
MO Center= 5.1D-01, 1.8D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.365586 3 Cl py 76 1.295867 3 Cl py
114 -1.237700 4 Cl py 111 1.176911 4 Cl py
82 0.746455 3 Cl py 117 0.681593 4 Cl py
70 -0.515843 3 Cl py 105 -0.468870 4 Cl py
22 -0.464141 1 S s 78 0.384324 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.471073D+00
MO Center= 2.6D-01, 8.6D-02, -2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.096672 3 Cl px 75 1.046661 3 Cl px
84 -1.007995 3 Cl s 113 0.984420 4 Cl px
110 -0.944697 4 Cl px 81 0.816246 3 Cl px
115 -0.745761 4 Cl pz 116 -0.680176 4 Cl px
112 0.666848 4 Cl pz 80 -0.602920 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.493842D+00
MO Center= 5.3D-01, 1.7D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.351744 4 Cl py 111 1.239472 4 Cl py
79 1.176203 3 Cl py 76 -1.077558 3 Cl py
117 0.756772 4 Cl py 82 -0.665184 3 Cl py
78 -0.505985 3 Cl px 84 0.497508 3 Cl s
105 -0.487323 4 Cl py 75 0.472321 3 Cl px
Vector 100 Occ=0.000000D+00 E= 2.523756D+00
MO Center= 2.9D-01, 1.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.393935 5 H s 49 -1.234997 2 C s
113 1.187150 4 Cl px 78 1.157771 3 Cl px
110 -1.003002 4 Cl px 75 -0.995363 3 Cl px
16 0.910512 1 S px 33 -0.893207 1 S d 0
22 0.870148 1 S s 46 0.851915 2 C px
Vector 101 Occ=0.000000D+00 E= 2.545864D+00
MO Center= 2.6D-01, 5.7D-02, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.274326 3 Cl s 52 2.018730 2 C pz
119 -1.686760 4 Cl s 80 -1.394886 3 Cl pz
115 -1.110671 4 Cl pz 77 1.088114 3 Cl pz
112 0.849532 4 Cl pz 49 -0.725821 2 C s
83 0.661953 3 Cl pz 61 0.620392 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.552180D+00
MO Center= -1.3D-01, -7.1D-02, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.241338 5 H s 49 1.208358 2 C s
22 -1.108583 1 S s 16 1.066992 1 S px
45 -1.045458 2 C s 115 0.933286 4 Cl pz
33 -0.867171 1 S d 0 46 0.840996 2 C px
50 -0.838948 2 C px 119 0.819429 4 Cl s
Vector 103 Occ=0.000000D+00 E= 2.600380D+00
MO Center= 7.6D-01, 2.8D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.642835 3 Cl d -2 119 -0.644757 4 Cl s
89 0.577861 3 Cl d -1 52 0.520833 2 C pz
114 -0.463118 4 Cl py 124 0.423439 4 Cl d -1
84 0.421122 3 Cl s 93 -0.418281 3 Cl d -2
111 0.405594 4 Cl py 94 -0.367581 3 Cl d -1
Vector 104 Occ=0.000000D+00 E= 2.602088D+00
MO Center= 8.7D-01, 2.8D-01, 5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.295233 1 S s 50 0.666945 2 C px
49 -0.620286 2 C s 123 0.609423 4 Cl d -2
127 -0.501035 4 Cl d 2 124 -0.421682 4 Cl d -1
84 -0.400637 3 Cl s 92 -0.400011 3 Cl d 2
128 -0.396923 4 Cl d -2 79 -0.365448 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.612660D+00
MO Center= 1.4D-01, 8.7D-02, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.745181 2 C s 84 -1.270268 3 Cl s
22 -1.210086 1 S s 18 0.862887 1 S pz
52 -0.731655 2 C pz 6 -0.644750 1 S s
80 0.611550 3 Cl pz 127 -0.580921 4 Cl d 2
61 -0.568678 2 C d 1 34 -0.530635 1 S d 1
Vector 106 Occ=0.000000D+00 E= 2.635503D+00
MO Center= 5.7D-01, 2.1D-01, -8.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.828857 4 Cl s 49 -1.517944 2 C s
52 -1.245452 2 C pz 22 1.136967 1 S s
84 -0.894313 3 Cl s 115 0.787705 4 Cl pz
134 0.738287 5 H s 92 0.676288 3 Cl d 2
78 -0.668251 3 Cl px 112 -0.584155 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.666390D+00
MO Center= 2.6D-01, 4.9D-02, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.173749 3 Cl s 52 1.622195 2 C pz
49 -1.487595 2 C s 119 -1.334201 4 Cl s
22 1.289516 1 S s 134 0.812086 5 H s
48 -0.792174 2 C pz 25 -0.781131 1 S pz
80 -0.701763 3 Cl pz 113 -0.689916 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.697399D+00
MO Center= 8.0D-01, 2.8D-01, 9.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.994124 2 C s 119 -0.827687 4 Cl s
89 -0.551927 3 Cl d -1 124 -0.532013 4 Cl d -1
94 0.475140 3 Cl d -1 123 -0.474681 4 Cl d -2
129 0.467298 4 Cl d -1 59 0.438977 2 C d -1
88 0.411782 3 Cl d -2 128 0.407240 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.701288D+00
MO Center= 7.2D-01, 2.4D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.726238 2 C s 84 -2.223120 3 Cl s
119 -2.131817 4 Cl s 45 -1.229828 2 C s
6 1.217272 1 S s 50 1.090018 2 C px
16 0.946922 1 S px 80 0.826139 3 Cl pz
115 -0.808486 4 Cl pz 113 -0.710305 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.736654D+00
MO Center= 7.3D-01, 2.7D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.015669 2 C s 22 -0.766095 1 S s
89 -0.693746 3 Cl d -1 124 0.656722 4 Cl d -1
47 -0.608043 2 C py 94 0.598401 3 Cl d -1
134 -0.567051 5 H s 129 -0.558231 4 Cl d -1
6 0.315369 1 S s 46 0.294478 2 C px
Vector 111 Occ=0.000000D+00 E= 2.768771D+00
MO Center= 6.5D-01, 2.1D-01, 9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.342671 5 H s 84 1.327698 3 Cl s
18 1.042670 1 S pz 6 -0.946117 1 S s
52 0.805506 2 C pz 125 0.790562 4 Cl d 0
130 -0.770314 4 Cl d 0 119 -0.724791 4 Cl s
90 -0.684308 3 Cl d 0 95 0.666676 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.805666D+00
MO Center= -1.2D+00, -4.9D-01, -9.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.256609 5 H s 119 2.102550 4 Cl s
49 -1.633367 2 C s 6 -1.586562 1 S s
133 -1.449489 5 H s 135 -1.286857 5 H s
18 1.171661 1 S pz 142 0.993888 5 H pz
50 -0.942461 2 C px 52 -0.865889 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.889998D+00
MO Center= 2.1D-01, 1.0D-01, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.155083 1 S s 46 2.390039 2 C px
45 -2.175910 2 C s 16 1.697895 1 S px
47 1.071417 2 C py 49 0.784696 2 C s
19 0.745105 1 S px 13 -0.723785 1 S px
17 0.698175 1 S py 113 -0.645321 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.942754D+00
MO Center= 3.3D-01, 1.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.758744 2 C pz 68 1.824966 3 Cl s
103 -1.827213 4 Cl s 84 1.722505 3 Cl s
119 -1.407581 4 Cl s 6 0.947347 1 S s
18 -0.933094 1 S pz 52 0.906293 2 C pz
80 0.876510 3 Cl pz 134 -0.875579 5 H s
Vector 115 Occ=0.000000D+00 E= 3.031097D+00
MO Center= 4.2D-02, 7.5D-02, 1.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.455116 2 C py 39 -1.162596 2 C py
45 1.047917 2 C s 47 -0.884513 2 C py
51 0.751744 2 C py 46 0.711479 2 C px
42 -0.616720 2 C px 38 0.539413 2 C px
68 -0.541887 3 Cl s 103 -0.540001 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.114859D+00
MO Center= 3.5D-01, 1.9D-01, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.496463 2 C s 49 -2.488970 2 C s
68 -2.248219 3 Cl s 103 -2.249538 4 Cl s
22 1.756659 1 S s 6 -1.499191 1 S s
80 -1.503737 3 Cl pz 115 1.411205 4 Cl pz
16 -1.385504 1 S px 77 0.910904 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.477101D+00
MO Center= -5.1D-02, 5.2D-02, -7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.062950 2 C px 68 -1.994843 3 Cl s
45 1.552334 2 C s 80 -1.430960 3 Cl pz
49 -1.379129 2 C s 38 -1.203144 2 C px
103 -1.183726 4 Cl s 16 1.059913 1 S px
60 1.032044 2 C d 0 6 0.889447 1 S s
Vector 118 Occ=0.000000D+00 E= 3.546958D+00
MO Center= 9.7D-02, 1.1D-01, 7.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.295510 2 C pz 103 -2.211682 4 Cl s
68 1.606584 3 Cl s 115 1.603810 4 Cl pz
40 -1.316133 2 C pz 48 1.236123 2 C pz
61 -1.205333 2 C d 1 80 1.168861 3 Cl pz
113 0.971878 4 Cl px 119 0.857547 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.578125D+00
MO Center= -3.7D-02, 5.9D-02, -2.8D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.952303 2 C d -1 59 -0.683990 2 C d -1
119 -0.523588 4 Cl s 52 0.423854 2 C pz
84 0.421519 3 Cl s 53 0.390000 2 C d -2
57 -0.376980 2 C d 2 56 0.367313 2 C d 1
58 -0.270320 2 C d -2 48 0.268613 2 C pz
Vector 120 Occ=0.000000D+00 E= 3.588710D+00
MO Center= 7.2D-03, 8.0D-02, 2.4D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.808474 2 C d 2 53 -0.631928 2 C d -2
62 -0.550176 2 C d 2 58 0.502621 2 C d -2
54 0.498948 2 C d -1 49 -0.386505 2 C s
59 -0.363478 2 C d -1 6 -0.351431 1 S s
46 -0.346346 2 C px 84 0.312346 3 Cl s
Vector 121 Occ=0.000000D+00 E= 3.609155D+00
MO Center= -2.5D-02, 7.0D-02, -5.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.137333 2 C s 22 -1.843009 1 S s
53 -0.797164 2 C d -2 50 -0.637895 2 C px
57 -0.600226 2 C d 2 58 0.552060 2 C d -2
55 -0.485446 2 C d 0 68 0.452473 3 Cl s
80 0.428977 3 Cl pz 23 -0.393933 1 S px
Vector 122 Occ=0.000000D+00 E= 3.831724D+00
MO Center= -2.2D-01, -1.1D-02, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.071396 2 C d 1 56 1.042203 2 C d 1
49 0.924444 2 C s 84 -0.925246 3 Cl s
18 0.754632 1 S pz 59 0.442574 2 C d -1
54 -0.395370 2 C d -1 52 -0.379468 2 C pz
45 -0.350304 2 C s 137 -0.340212 5 H px
Vector 123 Occ=0.000000D+00 E= 3.835984D+00
MO Center= 2.4D-02, 1.1D-01, -6.6D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.293992 2 C d 0 22 -1.144561 1 S s
55 -1.081993 2 C d 0 6 0.835866 1 S s
45 -0.782318 2 C s 49 0.653288 2 C s
62 -0.636613 2 C d 2 46 0.566220 2 C px
58 -0.566496 2 C d -2 16 0.521484 1 S px
Vector 124 Occ=0.000000D+00 E= 3.913725D+00
MO Center= -1.8D+00, -7.4D-01, -1.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.110359 5 H py 84 -0.737949 3 Cl s
141 -0.722854 5 H py 119 0.672430 4 Cl s
52 -0.617676 2 C pz 137 -0.556203 5 H px
140 0.371217 5 H px 20 0.231591 1 S py
49 0.162124 2 C s 22 -0.135954 1 S s
Vector 125 Occ=0.000000D+00 E= 4.002461D+00
MO Center= -1.8D+00, -7.2D-01, -1.2D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.415419 1 S s 142 -1.034514 5 H pz
139 0.981819 5 H pz 135 -0.785408 5 H s
18 -0.709408 1 S pz 137 -0.703399 5 H px
119 -0.691236 4 Cl s 52 0.667872 2 C pz
84 0.559478 3 Cl s 22 -0.540796 1 S s
Vector 126 Occ=0.000000D+00 E= 4.116063D+00
MO Center= -1.6D+00, -6.3D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.872218 2 C s 119 -1.692645 4 Cl s
135 1.094173 5 H s 6 -0.984001 1 S s
142 0.961632 5 H pz 139 -0.830493 5 H pz
137 -0.810230 5 H px 140 0.669430 5 H px
52 0.622550 2 C pz 61 0.580696 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.278005D+00
MO Center= -1.6D+00, -6.3D-01, 8.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.021243 1 S s 3 -2.562395 1 S s
5 -1.890643 1 S s 50 0.892740 2 C px
6 0.879593 1 S s 22 0.674137 1 S s
84 -0.532262 3 Cl s 2 0.456290 1 S s
18 0.445586 1 S pz 134 0.443579 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011906D+01
MO Center= 8.4D-01, 3.0D-01, -3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.264192 3 Cl s 101 2.239156 4 Cl s
49 2.092575 2 C s 65 -1.904354 3 Cl s
100 -1.883529 4 Cl s 84 -1.809429 3 Cl s
119 -1.556127 4 Cl s 67 -1.475564 3 Cl s
102 -1.459533 4 Cl s 68 1.382474 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.018411D+01
MO Center= 8.5D-01, 3.1D-01, 1.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.278783 4 Cl s 66 2.254322 3 Cl s
84 -2.025190 3 Cl s 119 2.033663 4 Cl s
100 1.909167 4 Cl s 65 -1.888501 3 Cl s
102 1.476293 4 Cl s 52 -1.467139 2 C pz
67 -1.459950 3 Cl s 103 -1.260053 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767404D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.263303 1 S py 8 -1.113268 1 S py
14 -0.869159 1 S py 10 -0.544991 1 S px
17 0.547491 1 S py 7 0.480285 1 S px
13 0.374365 1 S px 20 -0.314074 1 S py
16 -0.230647 1 S px 24 0.148921 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783237D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.385337 1 S pz 9 -1.207366 1 S pz
15 -1.029334 1 S pz 18 0.975589 1 S pz
6 -0.489498 1 S s 134 0.407306 5 H s
21 -0.342737 1 S pz 22 -0.343613 1 S s
50 -0.257775 2 C px 84 0.231773 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.797928D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.713418 1 S s 10 -1.288713 1 S px
49 -1.291861 2 C s 16 -1.116083 1 S px
7 1.110371 1 S px 13 1.037178 1 S px
45 1.001307 2 C s 6 -0.941325 1 S s
50 0.688057 2 C px 46 -0.630589 2 C px
Vector 133 Occ=0.000000D+00 E= 2.371102D+01
MO Center= -1.2D-02, 8.5D-02, 2.0D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174659 2 C s 36 2.020047 2 C s
49 1.082925 2 C s 22 -0.967476 1 S s
45 -0.684159 2 C s 41 0.550350 2 C s
50 -0.365093 2 C px 23 -0.297437 1 S px
51 -0.181064 2 C py 74 0.179901 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609879D+01
MO Center= 8.4D-01, 3.0D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.424667 3 Cl py 70 2.399442 3 Cl py
108 2.268702 4 Cl py 105 2.245056 4 Cl py
76 -1.700414 3 Cl py 111 -1.590740 4 Cl py
79 0.881453 3 Cl py 114 0.823869 4 Cl py
72 -0.679041 3 Cl px 69 -0.671966 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.614050D+01
MO Center= 8.4D-01, 3.0D-01, 9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -2.071322 4 Cl py 105 -2.050564 4 Cl py
73 1.905679 3 Cl py 70 1.886622 3 Cl py
111 1.457809 4 Cl py 76 -1.341550 3 Cl py
107 1.342220 4 Cl px 104 1.328741 4 Cl px
72 -1.288397 3 Cl px 69 -1.275485 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.620958D+01
MO Center= 8.4D-01, 3.0D-01, 4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.499026 4 Cl px 104 -1.484716 4 Cl px
72 1.471584 3 Cl px 69 1.457603 3 Cl px
109 1.463276 4 Cl pz 106 1.449882 4 Cl pz
74 1.351865 3 Cl pz 108 -1.349913 4 Cl py
71 1.339500 3 Cl pz 105 -1.337194 4 Cl py
Vector 137 Occ=0.000000D+00 E= 2.634233D+01
MO Center= 8.5D-01, 3.0D-01, -8.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.178013 3 Cl px 69 2.160480 3 Cl px
107 2.044334 4 Cl px 104 2.027882 4 Cl px
75 -1.560744 3 Cl px 110 -1.465310 4 Cl px
109 -1.106048 4 Cl pz 106 -1.096830 4 Cl pz
74 1.086253 3 Cl pz 71 1.077170 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710371D+01
MO Center= 8.2D-01, 2.9D-01, 5.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.995437 3 Cl pz 74 1.996683 3 Cl pz
106 1.963887 4 Cl pz 109 1.965141 4 Cl pz
77 -1.531959 3 Cl pz 112 -1.507623 4 Cl pz
104 1.498518 4 Cl px 107 1.499834 4 Cl px
69 -1.396512 3 Cl px 72 -1.397718 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.754201D+01
MO Center= 8.3D-01, 2.9D-01, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.293266 3 Cl pz 74 2.286979 3 Cl pz
106 -2.216419 4 Cl pz 109 -2.210405 4 Cl pz
49 2.037815 2 C s 45 -1.805140 2 C s
77 -1.793683 3 Cl pz 112 1.732498 4 Cl pz
80 1.319037 3 Cl pz 115 -1.265869 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895767D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880779 1 S s 1 -1.538818 1 S s
3 -1.366014 1 S s 4 0.913079 1 S s
5 -0.415574 1 S s 6 0.201919 1 S s
50 0.194509 2 C px 22 0.138062 1 S s
84 -0.111185 3 Cl s 18 0.093212 1 S pz
Vector 141 Occ=0.000000D+00 E= 2.162256D+02
MO Center= 8.4D-01, 3.0D-01, -2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.362657 3 Cl s 99 1.350104 4 Cl s
63 -1.095753 3 Cl s 98 -1.085668 4 Cl s
65 -1.033787 3 Cl s 100 -1.024197 4 Cl s
66 0.706966 3 Cl s 101 0.700321 4 Cl s
49 0.493376 2 C s 84 -0.426867 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162906D+02
MO Center= 8.4D-01, 3.0D-01, -1.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.363161 4 Cl s 64 1.350634 3 Cl s
98 1.095862 4 Cl s 63 -1.085783 3 Cl s
100 1.036293 4 Cl s 65 -1.026834 3 Cl s
101 -0.711370 4 Cl s 66 0.704947 3 Cl s
84 -0.482635 3 Cl s 119 0.483791 4 Cl s
center of mass
--------------
x = 0.07972664 y = 0.01294306 z = 0.01637465
moments of inertia (a.u.)
------------------
634.231320494461 -185.620176141126 3.584833969793
-185.620176141126 1050.478030588178 7.848268419121
3.584833969793 7.848268419121 558.740586498908
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.013696 -0.639750 -0.639750 1.293195
1 0 1 0 0.067325 0.294688 0.294688 -0.522051
1 0 0 1 -0.309980 -0.072723 -0.072723 -0.164535
2 2 0 0 -42.254979 -144.969460 -144.969460 247.683941
2 1 1 0 -1.035176 -47.750683 -47.750683 94.466190
2 1 0 1 1.587262 -0.247263 -0.247263 2.081787
2 0 2 0 -40.715914 -38.524917 -38.524917 36.333919
2 0 1 1 0.706387 1.482930 1.482930 -2.259473
2 0 0 2 -40.724989 -158.561100 -158.561100 276.397211
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.063607 -1.206764 0.191660 0.000399 0.006972 -0.001482
2 C -0.029954 0.161902 0.003483 0.006907 -0.020736 0.001239
3 Cl 1.532870 0.578577 -2.849165 -0.002930 0.006434 0.001452
4 Cl 1.639710 0.552469 2.792516 -0.003738 0.006654 -0.002261
5 H -3.443226 -1.413024 -2.288953 -0.000639 0.000675 0.001053
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.70 |
----------------------------------------
| WALL | 0.00 | 5.70 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1357.22835419 -1.9D-03 0.01120 0.00507 0.03121 0.09261 139.2
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 1.76397 -0.00295
2 Stretch 1 5 1.33244 -0.00099
3 Stretch 2 3 1.73532 -0.00184
4 Stretch 2 4 1.73252 -0.00304
5 Bend 1 2 3 122.34368 0.00192
6 Bend 1 2 4 117.71071 0.00182
7 Bend 2 1 5 96.61666 0.00064
8 Bend 3 2 4 118.87151 0.00012
9 Torsion 3 2 1 5 -4.71432 0.01008
10 Torsion 4 2 1 5 -172.71941 -0.01120
Limiting step in negative mode 1 eval=-5.5D-02 grad=-1.5D-02 step= 9.0D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 139.3
Time prior to 1st pass: 139.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2292012047 -1.61D+03 1.69D-03 2.77D-03 140.6
d= 0,ls=0.0,diis 2 -1357.2299195858 -7.18D-04 3.45D-04 1.95D-04 141.9
d= 0,ls=0.0,diis 3 -1357.2299860471 -6.65D-05 4.19D-04 2.39D-05 143.3
d= 0,ls=0.0,diis 4 -1357.2299950994 -9.05D-06 2.49D-04 1.83D-05 144.6
d= 0,ls=0.0,diis 5 -1357.2299990721 -3.97D-06 1.70D-04 2.46D-06 145.9
d= 0,ls=0.0,diis 6 -1357.2300001852 -1.11D-06 2.41D-04 4.70D-07 147.2
d= 0,ls=0.0,diis 7 -1357.2300006100 -4.25D-07 7.14D-05 4.21D-08 148.5
d= 0,ls=0.0,diis 8 -1357.2300006597 -4.97D-08 1.50D-05 3.50D-09 149.9
d= 0,ls=0.0,diis 9 -1357.2300006642 -4.51D-09 6.74D-06 7.71D-10 151.2
Total DFT energy = -1357.230000664204
One electron energy = -2381.891260986279
Coulomb energy = 862.950599313195
Exchange-Corr. energy = -88.128043961592
Nuclear repulsion energy = 249.838704970471
Numeric. integr. density = 57.999999156331
Total iterative time = 11.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024982D+02
MO Center= 8.1D-01, 3.0D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024957D+02
MO Center= 8.7D-01, 2.8D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.973002D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.039290D+01
MO Center= -2.3D-02, 1.1D-01, 1.3D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564292 2 C s 37 0.464022 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638520D+00
MO Center= 8.1D-01, 3.0D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615919 3 Cl s 65 0.496434 3 Cl s
64 -0.327308 3 Cl s 63 -0.121985 3 Cl s
67 0.050597 3 Cl s 84 0.032941 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.636033D+00
MO Center= 8.7D-01, 2.8D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615930 4 Cl s 100 0.496427 4 Cl s
99 -0.327307 4 Cl s 98 -0.121985 4 Cl s
102 0.050591 4 Cl s 119 0.030708 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093747D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598001 1 S s 3 0.516022 1 S s
2 -0.320423 1 S s 1 -0.119727 1 S s
5 0.046154 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363415D+00
MO Center= 8.1D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.082996 3 Cl pz 69 -0.582201 3 Cl px
74 0.293583 3 Cl pz 72 -0.157827 3 Cl px
70 -0.146152 3 Cl py 77 0.040379 3 Cl pz
73 -0.039618 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.360931D+00
MO Center= 8.7D-01, 2.8D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.056695 4 Cl pz 104 0.631182 4 Cl px
109 0.286452 4 Cl pz 107 0.171104 4 Cl px
105 0.134867 4 Cl py 112 0.039407 4 Cl pz
108 0.036558 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.357874D+00
MO Center= 8.1D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.022959 3 Cl px 71 0.598656 3 Cl pz
70 0.361152 3 Cl py 72 0.277195 3 Cl px
74 0.162219 3 Cl pz 73 0.097863 3 Cl py
75 0.036904 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356922D+00
MO Center= 8.1D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.176264 3 Cl py 69 -0.386577 3 Cl px
73 0.318715 3 Cl py 72 -0.104746 3 Cl px
71 -0.049040 3 Cl pz 76 0.042306 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355399D+00
MO Center= 8.7D-01, 2.8D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.998620 4 Cl px 106 -0.641807 4 Cl pz
105 0.355099 4 Cl py 107 0.270600 4 Cl px
109 -0.173912 4 Cl pz 108 0.096223 4 Cl py
110 0.036037 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354428D+00
MO Center= 8.7D-01, 2.8D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.179455 4 Cl py 104 -0.372987 4 Cl px
108 0.319579 4 Cl py 107 -0.101064 4 Cl px
106 0.072214 4 Cl pz 111 0.042417 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015510D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.515358 1 S pz 10 0.435803 1 S px
9 0.275694 1 S pz 7 0.233130 1 S px
11 0.215855 1 S py 8 0.115473 1 S py
15 0.040569 1 S pz 13 0.034933 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013256D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.486310 1 S pz 10 0.470048 1 S px
9 -0.260347 1 S pz 7 0.251630 1 S px
11 0.211640 1 S py 8 0.113305 1 S py
15 -0.037622 1 S pz 13 0.036999 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009018D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.641332 1 S py 8 0.343656 1 S py
10 -0.302216 1 S px 7 -0.161933 1 S px
14 0.047722 1 S py
Vector 17 Occ=2.000000D+00 E=-7.998350D-01
MO Center= 4.9D-01, 1.8D-01, -4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.362879 3 Cl s 102 0.350446 4 Cl s
68 0.324535 3 Cl s 103 0.314773 4 Cl s
66 -0.245857 3 Cl s 41 0.241053 2 C s
101 -0.237587 4 Cl s 5 0.131761 1 S s
65 -0.121872 3 Cl s 100 -0.117710 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.351446D-01
MO Center= 7.3D-01, 2.6D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.439357 4 Cl s 67 0.430245 3 Cl s
103 -0.410680 4 Cl s 68 0.404613 3 Cl s
101 0.294955 4 Cl s 66 -0.288855 3 Cl s
100 0.146627 4 Cl s 65 -0.143626 3 Cl s
44 -0.092350 2 C pz 119 0.083515 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.589592D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562512 1 S s 6 0.366918 1 S s
4 -0.322233 1 S s 3 -0.174192 1 S s
67 -0.167013 3 Cl s 68 -0.166124 3 Cl s
103 -0.161399 4 Cl s 102 -0.159424 4 Cl s
66 0.111018 3 Cl s 101 0.106403 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.540100D-01
MO Center= 8.2D-03, -8.8D-03, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.331807 2 C s 45 0.315677 2 C s
103 -0.243257 4 Cl s 68 -0.226228 3 Cl s
102 -0.207801 4 Cl s 5 -0.189403 1 S s
67 -0.182267 3 Cl s 115 -0.170805 4 Cl pz
80 0.163589 3 Cl pz 6 -0.156898 1 S s
Vector 21 Occ=2.000000D+00 E=-3.417167D-01
MO Center= -2.3D-01, -8.9D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.264087 3 Cl pz 18 -0.222148 1 S pz
71 -0.164889 3 Cl pz 113 0.158368 4 Cl px
134 0.152886 5 H s 44 -0.150757 2 C pz
78 -0.146380 3 Cl px 68 -0.142996 3 Cl s
6 -0.138066 1 S s 15 -0.128443 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.058390D-01
MO Center= 1.2D-01, 3.7D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.326685 4 Cl pz 78 -0.215943 3 Cl px
16 0.210876 1 S px 106 -0.205016 4 Cl pz
118 0.165792 4 Cl pz 42 -0.157533 2 C px
112 0.150805 4 Cl pz 44 -0.138717 2 C pz
69 0.137119 3 Cl px 81 -0.119945 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.663313D-01
MO Center= 4.2D-01, 1.9D-01, -4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.304167 3 Cl py 114 0.292550 4 Cl py
70 -0.187459 3 Cl py 105 -0.180239 4 Cl py
43 0.177533 2 C py 82 0.176234 3 Cl py
117 0.167701 4 Cl py 76 0.139474 3 Cl py
111 0.133945 4 Cl py 47 0.125736 2 C py
Vector 24 Occ=2.000000D+00 E=-2.557774D-01
MO Center= -7.1D-01, -3.0D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297773 1 S s 18 0.280449 1 S pz
80 0.250711 3 Cl pz 5 0.231095 1 S s
113 0.200372 4 Cl px 134 -0.193231 5 H s
15 0.165338 1 S pz 71 -0.156611 3 Cl pz
83 0.146826 3 Cl pz 4 -0.128006 1 S s
Vector 25 Occ=2.000000D+00 E=-2.054836D-01
MO Center= 8.2D-01, 2.8D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.403059 4 Cl py 79 0.371349 3 Cl py
117 -0.267919 4 Cl py 82 0.248736 3 Cl py
105 0.248100 4 Cl py 70 -0.228504 3 Cl py
111 -0.188561 4 Cl py 76 0.173851 3 Cl py
78 -0.134323 3 Cl px 81 -0.091972 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.988771D-01
MO Center= 3.1D-01, 8.1D-02, 6.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.389564 4 Cl px 116 0.274537 4 Cl px
104 -0.240939 4 Cl px 16 0.204717 1 S px
110 0.183521 4 Cl px 78 0.181767 3 Cl px
115 -0.167380 4 Cl pz 17 0.130171 1 S py
118 -0.124062 4 Cl pz 81 0.121775 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.898724D-01
MO Center= 5.0D-01, 1.7D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.375625 3 Cl px 81 0.275780 3 Cl px
115 0.238926 4 Cl pz 80 0.236103 3 Cl pz
69 -0.228366 3 Cl px 113 -0.176080 4 Cl px
75 0.173751 3 Cl px 83 0.170953 3 Cl pz
118 0.162254 4 Cl pz 106 -0.149912 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.527762D-01
MO Center= -1.1D+00, -4.2D-01, 6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.438673 1 S py 20 0.266238 1 S py
16 -0.230897 1 S px 14 0.217022 1 S py
114 -0.186709 4 Cl py 79 -0.169015 3 Cl py
11 -0.149273 1 S py 117 -0.143451 4 Cl py
19 -0.135981 1 S px 82 -0.131562 3 Cl py
Vector 29 Occ=2.000000D+00 E= 1.445793D-02
MO Center= -2.1D-01, -1.0D-02, 9.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.511361 2 C py 47 0.453177 2 C py
43 0.326148 2 C py 17 -0.235615 1 S py
24 -0.225902 1 S py 20 -0.222223 1 S py
39 0.213788 2 C py 50 -0.208162 2 C px
86 -0.209179 3 Cl py 121 -0.184285 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.240381D-01
MO Center= -2.5D+00, -9.4D-01, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.647950 2 C s 22 6.574499 1 S s
136 -4.733312 5 H s 25 -1.967354 1 S pz
84 1.893257 3 Cl s 119 1.795614 4 Cl s
23 1.108317 1 S px 51 0.644112 2 C py
85 -0.589334 3 Cl px 122 -0.545688 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.570714D-01
MO Center= 2.6D-01, 9.4D-02, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.580259 1 S s 84 -4.703184 3 Cl s
50 4.325408 2 C px 119 -3.118448 4 Cl s
23 2.306015 1 S px 49 2.199479 2 C s
87 -2.028335 3 Cl pz 122 1.686835 4 Cl pz
51 1.304799 2 C py 24 1.276338 1 S py
Vector 32 Occ=0.000000D+00 E= 1.653190D-01
MO Center= -4.7D-01, -1.7D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.182874 4 Cl s 49 -2.486309 2 C s
52 -2.497843 2 C pz 84 -2.289589 3 Cl s
122 -1.922151 4 Cl pz 136 1.258417 5 H s
23 1.235503 1 S px 22 -1.063543 1 S s
50 -1.003111 2 C px 87 -0.993371 3 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.707140D-01
MO Center= -2.8D-01, -2.3D-01, -9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -5.586973 3 Cl s 49 5.449947 2 C s
52 -4.192275 2 C pz 119 3.428320 4 Cl s
87 -2.105667 3 Cl pz 23 -1.812987 1 S px
136 -1.567306 5 H s 85 1.493899 3 Cl px
22 -1.360607 1 S s 120 -1.014137 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.841820D-01
MO Center= -1.2D+00, -2.4D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.548729 2 C s 22 -5.812373 1 S s
52 4.214692 2 C pz 119 -3.995593 4 Cl s
84 3.461587 3 Cl s 50 -2.501706 2 C px
25 -1.910047 1 S pz 120 1.622586 4 Cl px
23 -1.300245 1 S px 24 -1.208699 1 S py
Vector 35 Occ=0.000000D+00 E= 1.887429D-01
MO Center= -1.5D+00, -1.1D+00, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.808830 1 S py 119 -1.357625 4 Cl s
52 1.077497 2 C pz 20 -1.044150 1 S py
49 0.951986 2 C s 23 -0.902352 1 S px
51 -0.858803 2 C py 25 -0.797408 1 S pz
50 0.610190 2 C px 86 0.524887 3 Cl py
Vector 36 Occ=0.000000D+00 E= 2.132750D-01
MO Center= 1.5D+00, 5.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.515751 2 C s 119 -1.279406 4 Cl s
50 1.065216 2 C px 85 -1.046030 3 Cl px
122 0.868331 4 Cl pz 87 -0.757490 3 Cl pz
120 -0.711497 4 Cl px 45 0.689570 2 C s
81 0.566240 3 Cl px 19 -0.503373 1 S px
Vector 37 Occ=0.000000D+00 E= 2.221433D-01
MO Center= 5.5D-01, 1.3D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.207991 1 S s 50 2.202498 2 C px
49 -1.663124 2 C s 51 1.501597 2 C py
119 -1.463484 4 Cl s 86 -1.443487 3 Cl py
136 -1.448576 5 H s 24 1.363579 1 S py
121 -1.327542 4 Cl py 25 -1.140131 1 S pz
Vector 38 Occ=0.000000D+00 E= 2.264268D-01
MO Center= -5.2D-01, -1.5D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.408272 1 S s 50 6.846160 2 C px
49 -5.535849 2 C s 136 -4.001486 5 H s
119 -3.840402 4 Cl s 25 -3.095236 1 S pz
51 2.885334 2 C py 23 2.851477 1 S px
84 -2.263480 3 Cl s 85 -1.105322 3 Cl px
Vector 39 Occ=0.000000D+00 E= 2.313197D-01
MO Center= 7.7D-01, 2.9D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.560081 1 S s 121 1.444260 4 Cl py
86 -1.235562 3 Cl py 119 -1.151692 4 Cl s
50 0.831300 2 C px 52 0.662808 2 C pz
117 -0.661341 4 Cl py 82 0.548923 3 Cl py
120 -0.550853 4 Cl px 49 -0.526684 2 C s
Vector 40 Occ=0.000000D+00 E= 2.468488D-01
MO Center= -1.2D-01, -9.6D-02, -8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.501084 1 S s 136 -4.859136 5 H s
50 2.792164 2 C px 85 -2.016008 3 Cl px
25 -1.848343 1 S pz 87 -1.653876 3 Cl pz
119 -1.566870 4 Cl s 52 1.462368 2 C pz
49 -1.292761 2 C s 51 1.204246 2 C py
Vector 41 Occ=0.000000D+00 E= 2.502082D-01
MO Center= -6.3D-01, -3.0D-01, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.732895 1 S s 136 -5.634596 5 H s
25 -4.062422 1 S pz 50 2.639409 2 C px
120 -1.873816 4 Cl px 49 -1.618872 2 C s
21 1.549512 1 S pz 122 1.254224 4 Cl pz
19 1.181123 1 S px 51 1.158047 2 C py
Vector 42 Occ=0.000000D+00 E= 2.651756D-01
MO Center= -4.8D-01, -2.1D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.937934 2 C s 119 -6.120170 4 Cl s
84 -3.285422 3 Cl s 50 2.831412 2 C px
22 -2.486651 1 S s 122 2.242549 4 Cl pz
23 -1.944174 1 S px 87 -1.734988 3 Cl pz
45 -1.626336 2 C s 52 1.622777 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.858740D-01
MO Center= -6.8D-01, 2.6D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.763366 2 C pz 119 -10.901239 4 Cl s
84 10.222459 3 Cl s 85 -2.030951 3 Cl px
120 1.843438 4 Cl px 25 -1.800421 1 S pz
22 1.223137 1 S s 50 1.130810 2 C px
21 -0.993028 1 S pz 122 0.605783 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.955489D-01
MO Center= 7.5D-02, -4.6D-01, -9.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.173983 2 C s 84 -5.397376 3 Cl s
50 4.796280 2 C px 119 -3.732866 4 Cl s
22 -3.430335 1 S s 51 -2.169103 2 C py
52 -1.315801 2 C pz 23 -1.260744 1 S px
136 1.186392 5 H s 135 1.084269 5 H s
Vector 45 Occ=0.000000D+00 E= 2.967185D-01
MO Center= -2.5D-01, 6.2D-01, -1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.839555 2 C s 22 -4.331535 1 S s
51 3.529402 2 C py 84 -2.118423 3 Cl s
121 -1.484912 4 Cl py 86 -1.398656 3 Cl py
24 -1.340030 1 S py 119 -1.220122 4 Cl s
135 1.179568 5 H s 136 1.031818 5 H s
Vector 46 Occ=0.000000D+00 E= 3.162511D-01
MO Center= -6.3D-01, -3.1D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.891002 2 C s 84 -6.327884 3 Cl s
119 -4.017202 4 Cl s 22 -3.147411 1 S s
136 1.729513 5 H s 52 -1.500646 2 C pz
25 1.322391 1 S pz 85 1.290229 3 Cl px
19 1.220555 1 S px 46 1.200534 2 C px
Vector 47 Occ=0.000000D+00 E= 3.237848D-01
MO Center= 1.6D-02, -7.7D-03, -4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.362033 3 Cl s 119 2.887893 4 Cl s
22 -2.708208 1 S s 50 -2.442313 2 C px
23 -1.692678 1 S px 49 -1.681604 2 C s
87 1.453246 3 Cl pz 68 -1.145866 3 Cl s
48 -1.139277 2 C pz 25 -1.090586 1 S pz
Vector 48 Occ=0.000000D+00 E= 3.339258D-01
MO Center= -2.2D-01, 2.2D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -28.528844 2 C s 22 26.340189 1 S s
50 9.870100 2 C px 51 5.255502 2 C py
23 4.666525 1 S px 136 -4.149894 5 H s
84 2.890724 3 Cl s 25 -2.815180 1 S pz
119 2.432985 4 Cl s 24 2.248271 1 S py
Vector 49 Occ=0.000000D+00 E= 3.526742D-01
MO Center= 6.4D-02, 2.9D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 15.096302 3 Cl s 49 -11.121130 2 C s
50 -10.921211 2 C px 22 -10.116142 1 S s
119 9.265879 4 Cl s 87 3.714802 3 Cl pz
51 -3.302422 2 C py 52 3.110418 2 C pz
122 -3.116321 4 Cl pz 135 -2.108231 5 H s
Vector 50 Occ=0.000000D+00 E= 3.716000D-01
MO Center= 4.4D-01, 6.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -20.101523 4 Cl s 84 18.866348 3 Cl s
52 16.212189 2 C pz 122 3.981248 4 Cl pz
87 3.760702 3 Cl pz 120 3.640744 4 Cl px
85 -3.416325 3 Cl px 25 -1.539666 1 S pz
103 1.148250 4 Cl s 50 1.117038 2 C px
Vector 51 Occ=0.000000D+00 E= 4.749476D-01
MO Center= -1.9D+00, -7.4D-01, 4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.114115 1 S s 21 2.653631 1 S pz
25 -2.642144 1 S pz 49 -2.332026 2 C s
136 -1.245739 5 H s 19 -0.907791 1 S px
23 0.858571 1 S px 6 -0.736093 1 S s
18 -0.694481 1 S pz 45 0.659463 2 C s
Vector 52 Occ=0.000000D+00 E= 5.014073D-01
MO Center= -1.8D+00, -6.0D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.240189 1 S py 19 -1.510052 1 S px
24 -1.481352 1 S py 49 1.407809 2 C s
22 -1.333512 1 S s 17 -0.848478 1 S py
23 0.726922 1 S px 16 0.530942 1 S px
136 0.420244 5 H s 25 0.390480 1 S pz
Vector 53 Occ=0.000000D+00 E= 5.086217D-01
MO Center= -1.2D+00, -6.1D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.519043 1 S s 49 -8.478279 2 C s
50 3.880173 2 C px 136 -2.648172 5 H s
19 2.472886 1 S px 25 -2.136833 1 S pz
51 1.903509 2 C py 20 1.601524 1 S py
135 -1.103450 5 H s 85 -0.959463 3 Cl px
Vector 54 Occ=0.000000D+00 E= 5.296897D-01
MO Center= -2.3D-01, -1.5D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.261159 1 S s 50 3.311286 2 C px
119 -2.217625 4 Cl s 136 -1.607227 5 H s
52 1.521704 2 C pz 19 1.380762 1 S px
51 1.386595 2 C py 49 -1.356573 2 C s
25 -1.272451 1 S pz 87 -1.180712 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.666496D-01
MO Center= -1.2D+00, -3.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.563898 4 Cl s 52 -4.738340 2 C pz
84 -3.700686 3 Cl s 49 -1.556242 2 C s
135 -0.906441 5 H s 122 -0.828686 4 Cl pz
50 -0.818347 2 C px 120 -0.821965 4 Cl px
85 0.714617 3 Cl px 25 0.693011 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.864387D-01
MO Center= 8.1D-01, 2.1D-01, -3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.018864 1 S s 45 -2.475353 2 C s
19 1.430044 1 S px 49 -1.422741 2 C s
83 1.310037 3 Cl pz 136 -1.280011 5 H s
118 -1.245992 4 Cl pz 81 -1.107726 3 Cl px
116 -1.031397 4 Cl px 25 -0.969925 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.929061D-01
MO Center= -9.1D-01, -3.8D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.901903 2 C s 84 -4.390415 3 Cl s
52 -2.796749 2 C pz 135 2.673448 5 H s
21 1.921166 1 S pz 22 -1.806548 1 S s
23 -0.870889 1 S px 19 0.732493 1 S px
134 -0.715077 5 H s 50 0.671356 2 C px
Vector 58 Occ=0.000000D+00 E= 6.128530D-01
MO Center= -7.2D-01, -3.1D-01, -5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -5.087795 3 Cl s 49 4.715296 2 C s
50 4.604051 2 C px 22 3.593728 1 S s
119 -3.470972 4 Cl s 135 3.022193 5 H s
21 2.235456 1 S pz 136 -1.711011 5 H s
51 1.529198 2 C py 122 1.283509 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.242845D-01
MO Center= 6.7D-01, 2.6D-01, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.754719 4 Cl s 52 2.606885 2 C pz
84 2.611048 3 Cl s 83 1.878430 3 Cl pz
85 -1.509138 3 Cl px 22 1.184758 1 S s
81 1.054714 3 Cl px 136 -0.886809 5 H s
87 -0.731936 3 Cl pz 50 0.693328 2 C px
Vector 60 Occ=0.000000D+00 E= 6.279346D-01
MO Center= 8.6D-01, 2.6D-01, 8.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.782057 4 Cl pz 119 -1.356616 4 Cl s
46 1.336953 2 C px 52 1.121763 2 C pz
116 -1.040371 4 Cl px 120 1.033243 4 Cl px
84 1.010268 3 Cl s 49 -0.833302 2 C s
83 -0.788850 3 Cl pz 122 -0.788240 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.307572D-01
MO Center= 6.4D-01, 1.6D-01, -9.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.305372 3 Cl py 118 1.045051 4 Cl pz
86 -0.992831 3 Cl py 22 0.867997 1 S s
117 -0.831020 4 Cl py 121 0.634967 4 Cl py
79 -0.558305 3 Cl py 83 0.539140 3 Cl pz
122 -0.525835 4 Cl pz 120 0.470710 4 Cl px
Vector 62 Occ=0.000000D+00 E= 6.402890D-01
MO Center= 7.8D-01, 4.0D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.745496 1 S s 50 2.145763 2 C px
117 -1.513432 4 Cl py 119 -1.421673 4 Cl s
84 -1.373260 3 Cl s 82 -1.192204 3 Cl py
121 0.905859 4 Cl py 20 0.721775 1 S py
114 0.724535 4 Cl py 86 0.645493 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.593347D-01
MO Center= 1.0D+00, 3.4D-01, 4.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.921115 3 Cl s 119 -4.117179 4 Cl s
52 3.350566 2 C pz 48 2.328309 2 C pz
116 1.871975 4 Cl px 81 -1.637514 3 Cl px
118 1.223258 4 Cl pz 83 1.082210 3 Cl pz
103 -0.940331 4 Cl s 87 0.823501 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.769891D-01
MO Center= 2.5D-01, 9.2D-02, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.390640 2 C s 84 -3.488390 3 Cl s
22 -3.054198 1 S s 119 -2.613409 4 Cl s
46 1.910678 2 C px 83 -1.105339 3 Cl pz
23 -1.095545 1 S px 19 0.973114 1 S px
81 0.946959 3 Cl px 116 0.873806 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.855227D-01
MO Center= 4.0D-01, 1.9D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.900650 3 Cl py 117 -0.885116 4 Cl py
86 -0.546869 3 Cl py 121 0.493928 4 Cl py
79 -0.460048 3 Cl py 22 0.453875 1 S s
114 0.454885 4 Cl py 48 -0.406881 2 C pz
49 -0.396675 2 C s 93 -0.352690 3 Cl d -2
Vector 66 Occ=0.000000D+00 E= 7.066721D-01
MO Center= 4.0D-01, 1.0D-01, -5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.178733 2 C s 22 -6.140461 1 S s
119 -2.377438 4 Cl s 136 1.494560 5 H s
50 -1.182820 2 C px 25 1.057760 1 S pz
51 -1.053760 2 C py 23 -0.909080 1 S px
19 -0.901967 1 S px 84 -0.714411 3 Cl s
Vector 67 Occ=0.000000D+00 E= 7.235068D-01
MO Center= 5.2D-02, -1.4D-02, -5.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.227160 1 S s 50 1.370250 2 C px
84 -1.136484 3 Cl s 19 0.989982 1 S px
136 -0.982517 5 H s 51 0.947768 2 C py
49 -0.858577 2 C s 119 -0.807170 4 Cl s
135 0.656524 5 H s 46 0.651607 2 C px
Vector 68 Occ=0.000000D+00 E= 7.307506D-01
MO Center= 8.5D-01, 2.5D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.567897 1 S s 49 -1.280242 2 C s
82 0.726581 3 Cl py 117 -0.637421 4 Cl py
52 -0.570930 2 C pz 136 -0.506801 5 H s
129 0.497855 4 Cl d -1 119 0.434165 4 Cl s
94 0.429049 3 Cl d -1 86 -0.425860 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.429395D-01
MO Center= 5.6D-01, 2.3D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.433577 3 Cl s 119 -3.626405 4 Cl s
52 2.647244 2 C pz 48 1.895580 2 C pz
49 -1.556595 2 C s 22 1.383856 1 S s
83 1.044920 3 Cl pz 118 0.857373 4 Cl pz
87 0.734050 3 Cl pz 68 0.634219 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.691943D-01
MO Center= 1.5D-01, 1.1D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.419895 2 C py 49 1.379577 2 C s
47 0.990283 2 C py 45 -0.780160 2 C s
43 -0.732454 2 C py 23 -0.505515 1 S px
86 0.437873 3 Cl py 50 0.433970 2 C px
136 -0.430266 5 H s 121 0.427907 4 Cl py
Vector 71 Occ=0.000000D+00 E= 7.983646D-01
MO Center= -1.3D+00, -5.0D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.544966 1 S s 136 2.064663 5 H s
135 -2.036309 5 H s 49 -1.592301 2 C s
5 -1.467256 1 S s 22 -1.154381 1 S s
25 0.903215 1 S pz 21 -0.887503 1 S pz
50 0.751455 2 C px 46 0.725233 2 C px
Vector 72 Occ=0.000000D+00 E= 8.439573D-01
MO Center= 1.7D-01, 4.0D-02, -5.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.838100 3 Cl s 119 -1.812748 4 Cl s
52 1.727775 2 C pz 21 -1.174524 1 S pz
48 1.123340 2 C pz 83 1.029410 3 Cl pz
85 -0.934468 3 Cl px 120 0.911141 4 Cl px
118 0.893358 4 Cl pz 116 -0.676996 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.195616D-01
MO Center= -6.7D-01, -1.8D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.413002 3 Cl s 52 3.404511 2 C pz
6 -2.075934 1 S s 119 -2.078623 4 Cl s
50 -1.691376 2 C px 49 -1.450044 2 C s
25 -1.358767 1 S pz 87 1.244126 3 Cl pz
134 1.190316 5 H s 45 -1.140969 2 C s
Vector 74 Occ=0.000000D+00 E= 9.443564D-01
MO Center= 2.7D-01, 2.4D-01, 5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 6.125409 4 Cl s 22 -5.077947 1 S s
50 -3.728378 2 C px 45 -3.569025 2 C s
23 -1.747001 1 S px 52 -1.585590 2 C pz
6 1.502749 1 S s 84 1.202866 3 Cl s
122 -1.183070 4 Cl pz 24 -1.087858 1 S py
Vector 75 Occ=0.000000D+00 E= 9.694645D-01
MO Center= -5.9D-02, 1.9D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.159863 3 Cl s 49 3.019920 2 C s
47 -1.798290 2 C py 51 1.157314 2 C py
52 -1.149284 2 C pz 46 0.870853 2 C px
45 0.736204 2 C s 82 0.691854 3 Cl py
85 0.625205 3 Cl px 87 -0.586117 3 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.731259D-01
MO Center= -5.3D-01, -1.9D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.986287 4 Cl s 52 -3.413114 2 C pz
6 -3.331152 1 S s 84 -3.220003 3 Cl s
46 -1.952161 2 C px 134 1.292351 5 H s
49 -1.263244 2 C s 5 1.234667 1 S s
122 -1.081955 4 Cl pz 48 -1.073725 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.023670D+00
MO Center= -1.1D+00, -3.6D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.634578 3 Cl s 22 -3.757178 1 S s
50 -3.301978 2 C px 6 -3.151791 1 S s
48 1.603240 2 C pz 46 -1.231975 2 C px
87 1.163711 3 Cl pz 52 1.156203 2 C pz
19 -1.145441 1 S px 51 -1.124978 2 C py
Vector 78 Occ=0.000000D+00 E= 1.042834D+00
MO Center= -1.5D+00, -5.2D-01, -6.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.644550 2 C s 22 3.612251 1 S s
50 1.584131 2 C px 141 1.100741 5 H py
45 1.074710 2 C s 32 0.688500 1 S d -1
23 0.672255 1 S px 41 -0.657705 2 C s
24 0.647339 1 S py 51 0.644126 2 C py
Vector 79 Occ=0.000000D+00 E= 1.066038D+00
MO Center= -1.8D-01, 8.1D-02, 4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.637598 2 C pz 52 -2.858437 2 C pz
84 -2.714542 3 Cl s 119 2.239823 4 Cl s
68 1.887674 3 Cl s 103 -1.743226 4 Cl s
6 1.574243 1 S s 25 1.119083 1 S pz
21 -1.037035 1 S pz 44 -0.834650 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.071674D+00
MO Center= 2.7D-01, 3.4D-01, 8.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.932592 2 C px 22 -2.705073 1 S s
50 -2.663231 2 C px 119 1.814100 4 Cl s
6 1.784306 1 S s 47 1.563217 2 C py
103 -1.213145 4 Cl s 16 1.206026 1 S px
51 -1.022488 2 C py 84 0.973106 3 Cl s
Vector 81 Occ=0.000000D+00 E= 1.074718D+00
MO Center= -9.5D-02, -2.7D-01, -2.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.130649 2 C s 22 -5.693612 1 S s
45 -3.265882 2 C s 6 2.197785 1 S s
119 -2.196200 4 Cl s 41 1.671478 2 C s
23 -1.642957 1 S px 47 1.207149 2 C py
51 -1.162099 2 C py 50 -1.125094 2 C px
Vector 82 Occ=0.000000D+00 E= 1.106688D+00
MO Center= -1.3D+00, -5.3D-01, -5.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.795043 2 C s 84 -3.669318 3 Cl s
6 -3.378342 1 S s 22 -2.487151 1 S s
45 2.352695 2 C s 19 -1.599603 1 S px
52 -1.559130 2 C pz 5 1.032849 1 S s
135 1.035605 5 H s 140 0.965909 5 H px
Vector 83 Occ=0.000000D+00 E= 1.262919D+00
MO Center= 5.3D-02, 1.8D-02, 7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.664075 4 Cl s 22 -0.938863 1 S s
62 -0.920120 2 C d 2 58 0.788403 2 C d -2
102 0.709967 4 Cl s 50 -0.699582 2 C px
49 -0.634122 2 C s 84 0.604882 3 Cl s
46 -0.563140 2 C px 103 -0.507209 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.282351D+00
MO Center= 9.1D-02, 1.5D-02, -9.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.940596 3 Cl s 119 -1.387895 4 Cl s
52 1.238199 2 C pz 59 -1.192016 2 C d -1
48 0.643894 2 C pz 22 -0.573741 1 S s
67 0.529245 3 Cl s 87 0.491350 3 Cl pz
94 -0.475319 3 Cl d -1 61 -0.432323 2 C d 1
Vector 85 Occ=0.000000D+00 E= 1.325161D+00
MO Center= 7.2D-02, -3.0D-03, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.998619 1 S s 6 2.905480 1 S s
46 2.789729 2 C px 103 -2.417606 4 Cl s
119 2.390663 4 Cl s 50 -1.933773 2 C px
68 -1.767495 3 Cl s 84 1.733850 3 Cl s
102 1.622343 4 Cl s 45 -1.463597 2 C s
Vector 86 Occ=0.000000D+00 E= 1.387269D+00
MO Center= 8.2D-01, 2.7D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -4.672260 3 Cl s 68 4.436482 3 Cl s
119 3.983101 4 Cl s 103 -3.622021 4 Cl s
52 -3.187282 2 C pz 48 3.108865 2 C pz
67 -2.220909 3 Cl s 102 1.791366 4 Cl s
87 -1.536176 3 Cl pz 83 1.442130 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.495668D+00
MO Center= 2.9D-01, 1.6D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.482235 2 C s 49 -4.919423 2 C s
103 -4.645977 4 Cl s 119 2.817449 4 Cl s
84 1.981267 3 Cl s 6 -1.877303 1 S s
68 -1.864623 3 Cl s 118 1.674721 4 Cl pz
48 1.648328 2 C pz 102 1.425055 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.509614D+00
MO Center= -1.2D+00, -4.5D-01, -7.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.720661 1 S s 142 -2.296276 5 H pz
18 -2.165965 1 S pz 135 -2.174096 5 H s
134 -1.961945 5 H s 45 -1.864452 2 C s
68 1.696010 3 Cl s 22 -1.543066 1 S s
48 1.306393 2 C pz 33 1.094837 1 S d 0
Vector 89 Occ=0.000000D+00 E= 1.534482D+00
MO Center= -1.2D-02, 1.2D-01, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.560738 2 C px 68 -2.423754 3 Cl s
60 2.144416 2 C d 0 16 1.643416 1 S px
22 -1.197765 1 S s 103 -1.170651 4 Cl s
50 -1.012629 2 C px 134 0.979683 5 H s
6 0.959985 1 S s 33 -0.951621 1 S d 0
Vector 90 Occ=0.000000D+00 E= 1.555587D+00
MO Center= -5.3D-01, -1.3D-01, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.311327 2 C s 45 3.952005 2 C s
68 -2.699188 3 Cl s 84 1.911782 3 Cl s
48 -1.801767 2 C pz 61 1.706758 2 C d 1
134 -1.668119 5 H s 142 -1.672331 5 H pz
18 -1.642905 1 S pz 119 1.651030 4 Cl s
Vector 91 Occ=0.000000D+00 E= 1.895765D+00
MO Center= -1.6D+00, -6.4D-01, 9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.887480 1 S py 14 -1.650386 1 S py
20 -1.173239 1 S py 16 -0.819952 1 S px
13 0.741987 1 S px 19 0.515415 1 S px
24 0.510624 1 S py 119 0.501331 4 Cl s
50 -0.467941 2 C px 22 -0.428360 1 S s
Vector 92 Occ=0.000000D+00 E= 2.026707D+00
MO Center= -1.5D+00, -6.0D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.416662 1 S pz 6 -2.013446 1 S s
15 -1.824813 1 S pz 134 1.827946 5 H s
21 -1.257972 1 S pz 84 1.252681 3 Cl s
45 0.893755 2 C s 142 0.888012 5 H pz
49 -0.819711 2 C s 52 0.769834 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.153097D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.673981 1 S s 49 -3.654548 2 C s
16 -3.080027 1 S px 45 2.531705 2 C s
50 2.480413 2 C px 6 -2.195078 1 S s
46 -1.780305 2 C px 13 1.632022 1 S px
136 -1.590058 5 H s 17 -1.436021 1 S py
Vector 94 Occ=0.000000D+00 E= 2.386550D+00
MO Center= -1.3D+00, -5.0D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.891773 1 S d -1 32 -0.655937 1 S d -1
119 -0.656875 4 Cl s 84 0.624460 3 Cl s
52 0.567130 2 C pz 114 0.528767 4 Cl py
111 -0.525317 4 Cl py 29 0.471874 1 S d 1
79 -0.398372 3 Cl py 76 0.392694 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.403073D+00
MO Center= -1.3D+00, -5.3D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.891908 1 S s 28 -0.783980 1 S d 0
33 0.784459 1 S d 0 134 -0.786076 5 H s
45 -0.528440 2 C s 110 -0.486091 4 Cl px
21 -0.447488 1 S pz 113 0.436098 4 Cl px
26 -0.404428 1 S d -2 29 0.391065 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.445068D+00
MO Center= -1.2D+00, -5.0D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.784230 1 S d 2 35 -0.667392 1 S d 2
26 -0.624794 1 S d -2 79 -0.596402 3 Cl py
76 0.554790 3 Cl py 49 0.512589 2 C s
31 0.499823 1 S d -2 114 -0.462215 4 Cl py
111 0.435510 4 Cl py 82 0.373806 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.457929D+00
MO Center= 4.5D-01, 1.6D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.354297 3 Cl py 76 1.284635 3 Cl py
114 -1.234747 4 Cl py 111 1.173822 4 Cl py
82 0.739229 3 Cl py 117 0.680661 4 Cl py
22 -0.528608 1 S s 70 -0.511267 3 Cl py
105 -0.467599 4 Cl py 78 0.348257 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.470157D+00
MO Center= 2.6D-01, 7.7D-02, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.099383 3 Cl px 75 1.048916 3 Cl px
113 0.988841 4 Cl px 110 -0.948733 4 Cl px
84 -0.906422 3 Cl s 81 0.815114 3 Cl px
115 -0.746117 4 Cl pz 116 -0.679990 4 Cl px
112 0.667145 4 Cl pz 80 -0.595228 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.491917D+00
MO Center= 4.9D-01, 1.5D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.339467 4 Cl py 111 1.230973 4 Cl py
79 1.160301 3 Cl py 76 -1.064423 3 Cl py
117 0.750959 4 Cl py 82 -0.658413 3 Cl py
84 0.584904 3 Cl s 78 -0.506719 3 Cl px
105 -0.484363 4 Cl py 75 0.476219 3 Cl px
Vector 100 Occ=0.000000D+00 E= 2.522931D+00
MO Center= 3.8D-01, 1.3D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.282810 5 H s 49 1.207554 2 C s
113 -1.168364 4 Cl px 78 -1.154728 3 Cl px
75 0.997487 3 Cl px 110 0.992154 4 Cl px
33 0.814259 1 S d 0 16 -0.794034 1 S px
46 -0.772213 2 C px 22 -0.764329 1 S s
Vector 101 Occ=0.000000D+00 E= 2.543834D+00
MO Center= 3.6D-01, 7.7D-02, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.088830 3 Cl s 52 1.861324 2 C pz
119 -1.535467 4 Cl s 80 -1.312499 3 Cl pz
115 -1.231703 4 Cl pz 77 1.015113 3 Cl pz
112 0.955713 4 Cl pz 49 -0.920734 2 C s
22 0.699221 1 S s 61 0.638948 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.552275D+00
MO Center= -2.9D-01, -1.3D-01, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.342629 5 H s 16 1.130608 1 S px
45 -1.111682 2 C s 46 0.929109 2 C px
33 -0.897178 1 S d 0 49 0.873889 2 C s
22 -0.849524 1 S s 50 -0.798676 2 C px
115 0.727007 4 Cl pz 6 0.711143 1 S s
Vector 103 Occ=0.000000D+00 E= 2.599887D+00
MO Center= 7.6D-01, 2.8D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.733414 4 Cl s 88 -0.638277 3 Cl d -2
52 -0.594044 2 C pz 89 -0.578289 3 Cl d -1
84 -0.474567 3 Cl s 114 0.457612 4 Cl py
124 -0.452009 4 Cl d -1 93 0.415168 3 Cl d -2
111 -0.401037 4 Cl py 123 0.376277 4 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.602028D+00
MO Center= 8.7D-01, 2.6D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.557022 1 S s 50 0.801780 2 C px
49 -0.742328 2 C s 123 0.592303 4 Cl d -2
127 -0.478375 4 Cl d 2 92 -0.427783 3 Cl d 2
84 -0.418785 3 Cl s 124 -0.396915 4 Cl d -1
88 0.392113 3 Cl d -2 128 -0.386661 4 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.613933D+00
MO Center= 1.5D-01, 9.4D-02, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.808198 2 C s 84 -1.330785 3 Cl s
22 -1.216613 1 S s 18 0.842043 1 S pz
52 -0.756018 2 C pz 6 -0.647595 1 S s
80 0.622477 3 Cl pz 127 -0.613134 4 Cl d 2
61 -0.556520 2 C d 1 34 -0.521456 1 S d 1
Vector 106 Occ=0.000000D+00 E= 2.634910D+00
MO Center= 5.9D-01, 2.1D-01, -8.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.760690 4 Cl s 49 -1.518201 2 C s
52 -1.199154 2 C pz 22 1.149442 1 S s
84 -0.852647 3 Cl s 115 0.799264 4 Cl pz
92 0.697657 3 Cl d 2 134 0.688942 5 H s
78 -0.645595 3 Cl px 112 -0.592382 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.664430D+00
MO Center= 2.5D-01, 3.2D-02, 3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.113772 3 Cl s 52 1.541445 2 C pz
49 -1.523918 2 C s 22 1.263155 1 S s
119 -1.206697 4 Cl s 134 0.843149 5 H s
48 -0.795509 2 C pz 25 -0.766716 1 S pz
113 -0.698572 4 Cl px 80 -0.692361 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 2.697178D+00
MO Center= 8.0D-01, 2.6D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.635685 2 C s 119 -1.182248 4 Cl s
89 -0.520658 3 Cl d -1 124 -0.502253 4 Cl d -1
22 -0.493694 1 S s 123 -0.461043 4 Cl d -2
94 0.448882 3 Cl d -1 129 0.441971 4 Cl d -1
84 -0.439265 3 Cl s 59 0.428630 2 C d -1
Vector 109 Occ=0.000000D+00 E= 2.700577D+00
MO Center= 7.1D-01, 2.3D-01, 2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.460208 2 C s 84 -2.189916 3 Cl s
119 -1.892841 4 Cl s 6 1.175031 1 S s
45 -1.170054 2 C s 50 1.050212 2 C px
16 0.896928 1 S px 115 -0.761035 4 Cl pz
80 0.753547 3 Cl pz 113 -0.662920 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.735973D+00
MO Center= 7.0D-01, 2.5D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.316414 2 C s 22 -0.963963 1 S s
134 -0.713352 5 H s 89 -0.702285 3 Cl d -1
124 0.648195 4 Cl d -1 94 0.605392 3 Cl d -1
47 -0.593638 2 C py 129 -0.548851 4 Cl d -1
6 0.391712 1 S s 119 -0.377254 4 Cl s
Vector 111 Occ=0.000000D+00 E= 2.766370D+00
MO Center= 6.9D-01, 2.1D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.285430 3 Cl s 134 1.223175 5 H s
18 1.004521 1 S pz 6 -0.880650 1 S s
52 0.826173 2 C pz 119 -0.808686 4 Cl s
125 0.793122 4 Cl d 0 130 -0.765657 4 Cl d 0
90 -0.687218 3 Cl d 0 95 0.666467 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.805304D+00
MO Center= -1.2D+00, -5.0D-01, -9.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.250539 5 H s 119 1.943890 4 Cl s
49 -1.590408 2 C s 6 -1.569779 1 S s
133 -1.453226 5 H s 135 -1.275198 5 H s
18 1.171083 1 S pz 142 0.994825 5 H pz
50 -0.865882 2 C px 52 -0.794993 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.883588D+00
MO Center= 2.3D-01, 1.1D-01, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.037484 1 S s 46 2.306287 2 C px
45 -2.099083 2 C s 16 1.628528 1 S px
47 1.070313 2 C py 49 0.741901 2 C s
13 -0.698017 1 S px 19 0.688077 1 S px
17 0.676802 1 S py 113 -0.637782 4 Cl px
Vector 114 Occ=0.000000D+00 E= 2.934957D+00
MO Center= 3.4D-01, 1.8D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.712504 2 C pz 103 -1.817229 4 Cl s
68 1.782215 3 Cl s 84 1.472829 3 Cl s
119 -1.109519 4 Cl s 6 0.898715 1 S s
18 -0.894140 1 S pz 115 0.875416 4 Cl pz
80 0.858899 3 Cl pz 134 -0.824743 5 H s
Vector 115 Occ=0.000000D+00 E= 3.026291D+00
MO Center= 6.1D-02, 9.8D-02, -2.3D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.397575 2 C py 45 1.389326 2 C s
39 -1.119951 2 C py 47 -0.862905 2 C py
46 0.792988 2 C px 51 0.730011 2 C py
68 -0.726996 3 Cl s 103 -0.682143 4 Cl s
42 -0.615735 2 C px 49 -0.615197 2 C s
Vector 116 Occ=0.000000D+00 E= 3.112545D+00
MO Center= 3.1D-01, 1.9D-01, -3.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.347037 2 C s 49 -2.327670 2 C s
68 -2.183906 3 Cl s 103 -2.131850 4 Cl s
22 1.604205 1 S s 6 -1.545641 1 S s
80 -1.463226 3 Cl pz 16 -1.373978 1 S px
115 1.343577 4 Cl pz 77 0.888254 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.467695D+00
MO Center= -5.4D-02, 7.4D-02, -7.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.062742 2 C px 68 -1.953986 3 Cl s
45 1.521270 2 C s 80 -1.410165 3 Cl pz
49 -1.389480 2 C s 38 -1.210495 2 C px
103 -1.202340 4 Cl s 16 1.057886 1 S px
60 1.035270 2 C d 0 6 0.931952 1 S s
Vector 118 Occ=0.000000D+00 E= 3.542722D+00
MO Center= 9.2D-02, 1.3D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.280749 2 C pz 103 -2.183971 4 Cl s
68 1.635310 3 Cl s 115 1.586760 4 Cl pz
40 -1.314428 2 C pz 48 1.253877 2 C pz
61 -1.217603 2 C d 1 80 1.188992 3 Cl pz
113 0.969518 4 Cl px 119 0.829575 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.581935D+00
MO Center= -4.3D-02, 8.3D-02, -3.1D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.929701 2 C d -1 59 -0.669207 2 C d -1
119 -0.554277 4 Cl s 52 0.437261 2 C pz
57 -0.424674 2 C d 2 84 0.417374 3 Cl s
53 0.407869 2 C d -2 48 0.360125 2 C pz
56 0.354009 2 C d 1 62 0.300386 2 C d 2
Vector 120 Occ=0.000000D+00 E= 3.591540D+00
MO Center= -3.0D-03, 1.0D-01, 2.4D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.828551 2 C d 2 49 -0.573306 2 C s
53 -0.555308 2 C d -2 62 -0.555386 2 C d 2
54 0.538483 2 C d -1 58 0.462394 2 C d -2
6 -0.419826 1 S s 46 -0.408660 2 C px
59 -0.395609 2 C d -1 84 0.377736 3 Cl s
Vector 121 Occ=0.000000D+00 E= 3.610346D+00
MO Center= -3.3D-02, 9.3D-02, -5.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.106553 2 C s 22 -1.716610 1 S s
53 -0.845704 2 C d -2 58 0.595823 2 C d -2
50 -0.549157 2 C px 57 -0.542799 2 C d 2
68 0.474082 3 Cl s 55 -0.468996 2 C d 0
80 0.434803 3 Cl pz 46 -0.389755 2 C px
Vector 122 Occ=0.000000D+00 E= 3.827154D+00
MO Center= -2.1D-01, 2.0D-02, -1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.045096 2 C d 1 61 -1.041720 2 C d 1
84 -0.836216 3 Cl s 49 0.819796 2 C s
18 0.755241 1 S pz 59 0.439133 2 C d -1
54 -0.390651 2 C d -1 44 -0.355436 2 C pz
67 0.324585 3 Cl s 135 0.321856 5 H s
Vector 123 Occ=0.000000D+00 E= 3.830956D+00
MO Center= 1.0D-02, 1.4D-01, -2.9D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.264862 2 C d 0 22 -1.075179 1 S s
55 -1.075916 2 C d 0 6 0.801841 1 S s
45 -0.774435 2 C s 49 0.686471 2 C s
62 -0.627521 2 C d 2 46 0.573663 2 C px
58 -0.560985 2 C d -2 16 0.511564 1 S px
Vector 124 Occ=0.000000D+00 E= 3.915249D+00
MO Center= -1.8D+00, -7.5D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.098777 5 H py 84 -0.868892 3 Cl s
119 0.792430 4 Cl s 52 -0.725958 2 C pz
141 -0.714413 5 H py 137 -0.576537 5 H px
140 0.385965 5 H px 20 0.227111 1 S py
49 0.206902 2 C s 22 -0.179223 1 S s
Vector 125 Occ=0.000000D+00 E= 4.000718D+00
MO Center= -1.8D+00, -7.3D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.408428 1 S s 142 -1.029112 5 H pz
139 0.979099 5 H pz 135 -0.782841 5 H s
137 -0.707439 5 H px 18 -0.692404 1 S pz
52 0.552669 2 C pz 119 -0.555411 4 Cl s
22 -0.543962 1 S s 136 0.533218 5 H s
Vector 126 Occ=0.000000D+00 E= 4.113658D+00
MO Center= -1.6D+00, -6.4D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.879873 2 C s 119 -1.505415 4 Cl s
135 1.086209 5 H s 6 -0.979051 1 S s
142 0.969834 5 H pz 139 -0.833275 5 H pz
137 -0.803935 5 H px 140 0.663920 5 H px
61 0.544943 2 C d 1 52 0.484151 2 C pz
Vector 127 Occ=0.000000D+00 E= 8.271394D+00
MO Center= -1.6D+00, -6.3D-01, 8.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.018184 1 S s 3 -2.561551 1 S s
5 -1.882075 1 S s 6 0.884565 1 S s
50 0.774701 2 C px 22 0.497516 1 S s
2 0.456289 1 S s 18 0.445483 1 S pz
84 -0.443259 3 Cl s 134 0.444418 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011884D+01
MO Center= 8.4D-01, 2.9D-01, -2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.258844 3 Cl s 101 2.244663 4 Cl s
49 2.088361 2 C s 65 -1.899800 3 Cl s
100 -1.888175 4 Cl s 84 -1.775274 3 Cl s
119 -1.548137 4 Cl s 67 -1.472272 3 Cl s
102 -1.463026 4 Cl s 68 1.376762 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.017788D+01
MO Center= 8.5D-01, 3.0D-01, -5.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.271546 4 Cl s 66 2.258324 3 Cl s
84 -1.965863 3 Cl s 119 1.956994 4 Cl s
100 1.904070 4 Cl s 65 -1.892709 3 Cl s
102 1.469105 4 Cl s 67 -1.460525 3 Cl s
52 -1.408650 2 C pz 103 -1.258248 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767359D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.257642 1 S py 8 -1.108282 1 S py
14 -0.865286 1 S py 10 -0.557705 1 S px
17 0.545339 1 S py 7 0.491498 1 S px
13 0.382949 1 S px 20 -0.312734 1 S py
16 -0.234903 1 S px 24 0.146082 1 S py
Vector 131 Occ=0.000000D+00 E= 1.783039D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386159 1 S pz 9 -1.208216 1 S pz
15 -1.029395 1 S pz 18 0.972599 1 S pz
6 -0.476740 1 S s 134 0.403846 5 H s
21 -0.340886 1 S pz 22 -0.301842 1 S s
25 0.225348 1 S pz 142 0.226330 5 H pz
Vector 132 Occ=0.000000D+00 E= 1.797542D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.663431 1 S s 10 -1.283422 1 S px
49 -1.263803 2 C s 7 1.106092 1 S px
16 -1.101497 1 S px 13 1.031210 1 S px
45 0.983837 2 C s 6 -0.930374 1 S s
50 0.658310 2 C px 46 -0.614220 2 C px
Vector 133 Occ=0.000000D+00 E= 2.370577D+01
MO Center= -2.0D-02, 1.1D-01, 1.3D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174572 2 C s 36 2.020179 2 C s
49 1.087747 2 C s 22 -0.920118 1 S s
45 -0.695166 2 C s 41 0.550851 2 C s
50 -0.327575 2 C px 23 -0.289716 1 S px
51 -0.179336 2 C py 74 0.179657 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609745D+01
MO Center= 8.4D-01, 2.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.437881 3 Cl py 70 2.412498 3 Cl py
108 2.297382 4 Cl py 105 2.273407 4 Cl py
76 -1.709550 3 Cl py 111 -1.610666 4 Cl py
79 0.885998 3 Cl py 114 0.833957 4 Cl py
72 -0.598178 3 Cl px 69 -0.591938 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.613765D+01
MO Center= 8.4D-01, 2.9D-01, 9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.976171 4 Cl py 105 -1.956313 4 Cl py
73 1.821843 3 Cl py 70 1.803583 3 Cl py
107 1.421782 4 Cl px 104 1.407462 4 Cl px
111 1.390519 4 Cl py 72 -1.374087 3 Cl px
69 -1.360284 3 Cl px 76 -1.282292 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621244D+01
MO Center= 8.4D-01, 2.9D-01, 6.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.486738 4 Cl py 105 -1.472786 4 Cl py
73 1.437662 3 Cl py 70 1.424209 3 Cl py
107 -1.428774 4 Cl px 104 -1.415161 4 Cl px
109 1.417016 4 Cl pz 106 1.404106 4 Cl pz
72 1.376898 3 Cl px 69 1.363848 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633642D+01
MO Center= 8.5D-01, 2.9D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.207032 3 Cl px 69 2.189141 3 Cl px
107 2.051465 4 Cl px 104 2.034833 4 Cl px
75 -1.580618 3 Cl px 110 -1.469560 4 Cl px
109 -1.098428 4 Cl pz 74 1.092043 3 Cl pz
106 -1.089198 4 Cl pz 71 1.082858 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710197D+01
MO Center= 8.2D-01, 2.9D-01, 2.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.982254 3 Cl pz 74 1.983486 3 Cl pz
106 1.984264 4 Cl pz 109 1.985578 4 Cl pz
77 -1.522091 3 Cl pz 112 -1.522762 4 Cl pz
104 1.513855 4 Cl px 107 1.515224 4 Cl px
69 -1.389677 3 Cl px 72 -1.390896 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.752208D+01
MO Center= 8.3D-01, 2.9D-01, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.309902 3 Cl pz 74 2.303981 3 Cl pz
106 -2.196872 4 Cl pz 109 -2.191349 4 Cl pz
49 2.015394 2 C s 77 -1.804066 3 Cl pz
45 -1.753304 2 C s 112 1.714163 4 Cl pz
80 1.319558 3 Cl pz 115 -1.243078 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895691D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880688 1 S s 1 -1.538798 1 S s
3 -1.365538 1 S s 4 0.912150 1 S s
5 -0.413740 1 S s 6 0.202890 1 S s
50 0.168129 2 C px 22 0.098791 1 S s
18 0.093034 1 S pz 84 -0.091557 3 Cl s
Vector 141 Occ=0.000000D+00 E= 2.162255D+02
MO Center= 8.4D-01, 2.9D-01, -1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.357748 3 Cl s 99 1.355041 4 Cl s
63 -1.091804 3 Cl s 98 -1.089639 4 Cl s
65 -1.030073 3 Cl s 100 -1.027934 4 Cl s
66 0.704441 3 Cl s 101 0.702865 4 Cl s
49 0.492566 2 C s 84 -0.418120 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162837D+02
MO Center= 8.4D-01, 2.9D-01, -1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.355523 3 Cl s 99 -1.358192 4 Cl s
63 -1.089743 3 Cl s 98 1.091900 4 Cl s
65 -1.030323 3 Cl s 100 1.032268 4 Cl s
66 0.707020 3 Cl s 101 -0.708250 4 Cl s
84 -0.468201 3 Cl s 119 0.464046 4 Cl s
center of mass
--------------
x = 0.07765889 y = 0.00646506 z = 0.01728701
moments of inertia (a.u.)
------------------
637.425671959125 -184.023267122938 2.589042358357
-184.023267122938 1056.618544476312 8.981250940858
2.589042358357 8.981250940858 559.544421182434
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.002501 -0.589148 -0.589148 1.180797
1 0 1 0 0.065567 0.473927 0.473927 -0.882286
1 0 0 1 -0.309268 -0.097926 -0.097926 -0.113415
2 2 0 0 -42.148425 -145.342907 -145.342907 248.537388
2 1 1 0 -1.003968 -47.338965 -47.338965 93.673962
2 1 0 1 1.518918 -0.513905 -0.513905 2.546727
2 0 2 0 -40.830825 -38.329506 -38.329506 35.828187
2 0 1 1 0.700080 1.750962 1.750962 -2.801844
2 0 0 2 -40.710941 -159.595298 -159.595298 278.479656
Line search:
step= 1.00 grad=-1.5D-03 hess=-1.6D-04 energy= -1357.230001 mode=negative
new step= 2.00 predicted energy= -1357.231968
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.62837067 -0.63976166 0.10546332
2 C 6.0000 -0.03090218 0.13939605 0.00081445
3 Cl 17.0000 0.80527374 0.29174651 -1.51853639
4 Cl 17.0000 0.87688136 0.26678409 1.48826458
5 H 1.0000 -1.80314401 -0.76029849 -1.21398017
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 249.2652167813
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.0471895709 -1.2568352170 -0.0685992258
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 151.5
Time prior to 1st pass: 151.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2311837726 -1.61D+03 1.57D-03 2.72D-03 152.9
d= 0,ls=0.0,diis 2 -1357.2318997505 -7.16D-04 3.33D-04 1.91D-04 154.2
d= 0,ls=0.0,diis 3 -1357.2319675168 -6.78D-05 4.37D-04 1.83D-05 155.6
d= 0,ls=0.0,diis 4 -1357.2319766437 -9.13D-06 2.60D-04 1.14D-05 156.9
d= 0,ls=0.0,diis 5 -1357.2319798473 -3.20D-06 1.70D-04 1.35D-06 158.2
d= 0,ls=0.0,diis 6 -1357.2319806034 -7.56D-07 1.93D-04 6.99D-07 159.5
d= 0,ls=0.0,diis 7 -1357.2319808841 -2.81D-07 6.74D-05 3.97D-08 160.7
d= 0,ls=0.0,diis 8 -1357.2319808571 2.70D-08 1.19D-05 3.51D-09 162.1
d= 0,ls=0.0,diis 9 -1357.2319808600 -2.85D-09 4.64D-06 5.75D-10 163.4
Total DFT energy = -1357.231980859959
One electron energy = -2380.740088975242
Coulomb energy = 862.364235322033
Exchange-Corr. energy = -88.121343988097
Nuclear repulsion energy = 249.265216781346
Numeric. integr. density = 57.999998901065
Total iterative time = 11.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024986D+02
MO Center= 8.1D-01, 2.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024955D+02
MO Center= 8.8D-01, 2.7D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.973041D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.039577D+01
MO Center= -3.1D-02, 1.4D-01, 8.1D-04, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564291 2 C s 37 0.464040 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638929D+00
MO Center= 8.0D-01, 2.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615930 3 Cl s 65 0.496431 3 Cl s
64 -0.327309 3 Cl s 63 -0.121985 3 Cl s
67 0.050577 3 Cl s 84 0.031958 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635895D+00
MO Center= 8.8D-01, 2.7D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615946 4 Cl s 100 0.496424 4 Cl s
99 -0.327308 4 Cl s 98 -0.121985 4 Cl s
102 0.050559 4 Cl s 119 0.029730 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.094149D+00
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598030 1 S s 3 0.516016 1 S s
2 -0.320424 1 S s 1 -0.119728 1 S s
5 0.046073 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363812D+00
MO Center= 8.1D-01, 2.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086115 3 Cl pz 69 -0.581033 3 Cl px
74 0.294428 3 Cl pz 72 -0.157510 3 Cl px
70 -0.126284 3 Cl py 77 0.040502 3 Cl pz
73 -0.034232 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.360771D+00
MO Center= 8.8D-01, 2.7D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.058202 4 Cl pz 104 0.633306 4 Cl px
109 0.286861 4 Cl pz 107 0.171680 4 Cl px
105 0.111020 4 Cl py 112 0.039466 4 Cl pz
108 0.030094 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.358257D+00
MO Center= 8.1D-01, 2.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.030204 3 Cl px 71 0.591973 3 Cl pz
70 0.351435 3 Cl py 72 0.279158 3 Cl px
74 0.160408 3 Cl pz 73 0.095230 3 Cl py
75 0.037168 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.357325D+00
MO Center= 8.1D-01, 2.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.181498 3 Cl py 69 -0.368678 3 Cl px
73 0.320133 3 Cl py 72 -0.099896 3 Cl px
71 -0.059809 3 Cl pz 76 0.042498 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355232D+00
MO Center= 8.8D-01, 2.7D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.005462 4 Cl px 106 -0.637714 4 Cl pz
105 0.342952 4 Cl py 107 0.272453 4 Cl px
109 -0.172803 4 Cl pz 108 0.092931 4 Cl py
110 0.036285 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354293D+00
MO Center= 8.8D-01, 2.7D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.185522 4 Cl py 104 -0.350310 4 Cl px
108 0.321224 4 Cl py 107 -0.094919 4 Cl px
106 0.085225 4 Cl pz 111 0.042639 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015881D+00
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.514931 1 S pz 10 0.432183 1 S px
9 0.275463 1 S pz 7 0.231190 1 S px
11 0.224021 1 S py 8 0.119841 1 S py
15 0.040524 1 S pz 13 0.034627 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013635D+00
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.486646 1 S pz 10 0.468192 1 S px
9 -0.260526 1 S pz 7 0.250634 1 S px
11 0.214961 1 S py 8 0.115084 1 S py
15 -0.037653 1 S pz 13 0.036848 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009404D+00
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.637412 1 S py 8 0.341557 1 S py
10 -0.310211 1 S px 7 -0.166215 1 S px
14 0.047426 1 S py
Vector 17 Occ=2.000000D+00 E=-7.989991D-01
MO Center= 4.9D-01, 1.8D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.367762 3 Cl s 102 0.346471 4 Cl s
68 0.329476 3 Cl s 103 0.311343 4 Cl s
66 -0.249147 3 Cl s 41 0.240491 2 C s
101 -0.234903 4 Cl s 5 0.131340 1 S s
65 -0.123507 3 Cl s 100 -0.116384 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.350630D-01
MO Center= 7.4D-01, 2.6D-01, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.443469 4 Cl s 67 0.426456 3 Cl s
103 -0.413689 4 Cl s 68 0.400529 3 Cl s
101 0.297667 4 Cl s 66 -0.286233 3 Cl s
100 0.147957 4 Cl s 65 -0.142308 3 Cl s
44 -0.091548 2 C pz 119 0.081955 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.582699D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.563179 1 S s 6 0.366626 1 S s
4 -0.322535 1 S s 3 -0.174344 1 S s
67 -0.166757 3 Cl s 68 -0.165382 3 Cl s
103 -0.160777 4 Cl s 102 -0.159385 4 Cl s
66 0.110810 3 Cl s 101 0.106350 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.543169D-01
MO Center= 1.3D-02, -8.7D-03, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.334057 2 C s 45 0.316384 2 C s
103 -0.241486 4 Cl s 68 -0.226793 3 Cl s
102 -0.206782 4 Cl s 5 -0.190361 1 S s
67 -0.183318 3 Cl s 115 -0.169871 4 Cl pz
80 0.165362 3 Cl pz 6 -0.157452 1 S s
Vector 21 Occ=2.000000D+00 E=-3.409689D-01
MO Center= -2.3D-01, -9.0D-02, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.261948 3 Cl pz 18 -0.223774 1 S pz
71 -0.163867 3 Cl pz 113 0.160896 4 Cl px
44 -0.152980 2 C pz 134 0.152528 5 H s
78 -0.149673 3 Cl px 68 -0.143065 3 Cl s
6 -0.137416 1 S s 15 -0.128827 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.047256D-01
MO Center= 1.1D-01, 3.2D-02, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.325601 4 Cl pz 78 -0.216439 3 Cl px
16 0.209106 1 S px 106 -0.204399 4 Cl pz
118 0.165304 4 Cl pz 42 -0.159827 2 C px
112 0.150367 4 Cl pz 69 0.137353 3 Cl px
44 -0.135046 2 C pz 81 -0.120329 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.656723D-01
MO Center= 4.2D-01, 1.9D-01, -6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.309472 3 Cl py 114 0.291391 4 Cl py
70 -0.190753 3 Cl py 82 0.179957 3 Cl py
105 -0.179544 4 Cl py 43 0.176240 2 C py
117 0.167590 4 Cl py 76 0.142002 3 Cl py
111 0.133461 4 Cl py 47 0.124569 2 C py
Vector 24 Occ=2.000000D+00 E=-2.565008D-01
MO Center= -7.1D-01, -3.0D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297610 1 S s 18 0.279756 1 S pz
80 0.251923 3 Cl pz 5 0.229835 1 S s
113 0.201356 4 Cl px 134 -0.192629 5 H s
15 0.164657 1 S pz 71 -0.157237 3 Cl pz
83 0.146874 3 Cl pz 104 -0.128854 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.056995D-01
MO Center= 8.1D-01, 2.7D-01, 5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.407503 4 Cl py 79 -0.369712 3 Cl py
117 0.271179 4 Cl py 105 -0.250848 4 Cl py
82 -0.247907 3 Cl py 70 0.227514 3 Cl py
111 0.190630 4 Cl py 76 -0.173119 3 Cl py
78 0.127084 3 Cl px 81 0.087488 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.987543D-01
MO Center= 3.2D-01, 7.5D-02, 6.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.393918 4 Cl px 116 0.277615 4 Cl px
104 -0.243386 4 Cl px 16 0.198515 1 S px
110 0.185313 4 Cl px 78 0.178106 3 Cl px
115 -0.167467 4 Cl pz 17 0.139177 1 S py
118 -0.123766 4 Cl pz 79 0.120166 3 Cl py
Vector 27 Occ=2.000000D+00 E=-1.903627D-01
MO Center= 4.9D-01, 1.6D-01, -5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.380206 3 Cl px 81 0.278854 3 Cl px
115 0.238868 4 Cl pz 80 0.233343 3 Cl pz
69 -0.231158 3 Cl px 75 0.175852 3 Cl px
113 -0.173656 4 Cl px 83 0.168756 3 Cl pz
118 0.161641 4 Cl pz 106 -0.149658 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.526165D-01
MO Center= -1.1D+00, -4.2D-01, 7.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.433208 1 S py 20 0.263979 1 S py
16 -0.243216 1 S px 14 0.213806 1 S py
114 -0.188492 4 Cl py 79 -0.169635 3 Cl py
11 -0.147084 1 S py 117 -0.145121 4 Cl py
19 -0.143809 1 S px 82 -0.132226 3 Cl py
Vector 29 Occ=2.000000D+00 E= 1.233230D-02
MO Center= -2.1D-01, 1.4D-02, 7.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.490381 2 C py 47 0.449054 2 C py
43 0.324001 2 C py 17 -0.236917 1 S py
20 -0.220431 1 S py 24 -0.213989 1 S py
39 0.213162 2 C py 50 -0.202993 2 C px
86 -0.198368 3 Cl py 121 -0.175419 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.242587D-01
MO Center= -2.5D+00, -9.4D-01, -1.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.678406 2 C s 22 6.510937 1 S s
136 -4.720782 5 H s 84 2.014159 3 Cl s
25 -1.970855 1 S pz 119 1.766288 4 Cl s
23 1.129955 1 S px 51 0.725700 2 C py
85 -0.602592 3 Cl px 87 0.558197 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.575075D-01
MO Center= 2.4D-01, 6.0D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.971017 1 S s 84 -4.505226 3 Cl s
50 4.019132 2 C px 119 -2.987537 4 Cl s
49 2.337073 2 C s 23 2.242396 1 S px
87 -1.992890 3 Cl pz 122 1.624140 4 Cl pz
24 1.307533 1 S py 51 1.098864 2 C py
Vector 32 Occ=0.000000D+00 E= 1.651667D-01
MO Center= -5.9D-01, -2.2D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.910178 4 Cl s 49 -2.728037 2 C s
52 -2.179740 2 C pz 84 -1.879418 3 Cl s
122 -1.882540 4 Cl pz 136 1.328683 5 H s
23 1.253588 1 S px 22 -1.059792 1 S s
50 -1.012346 2 C px 120 -0.953759 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.705041D-01
MO Center= -1.1D-01, -1.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.611814 2 C s 84 -5.294493 3 Cl s
52 -3.837070 2 C pz 119 3.097600 4 Cl s
87 -2.096525 3 Cl pz 23 -1.764287 1 S px
22 -1.558693 1 S s 136 -1.539126 5 H s
85 1.470389 3 Cl px 120 -0.947239 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.839390D-01
MO Center= -1.2D+00, -2.8D-01, 1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.067719 2 C s 22 -5.390062 1 S s
52 4.133779 2 C pz 119 -3.957700 4 Cl s
84 3.355617 3 Cl s 50 -2.263566 2 C px
25 -1.917528 1 S pz 120 1.587524 4 Cl px
24 -1.188808 1 S py 122 1.131116 4 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.884519D-01
MO Center= -1.5D+00, -1.1D+00, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.843059 1 S py 119 -1.481509 4 Cl s
52 1.122708 2 C pz 20 -1.037051 1 S py
25 -0.883761 1 S pz 23 -0.830743 1 S px
49 0.828631 2 C s 51 -0.805909 2 C py
50 0.791914 2 C px 136 -0.514804 5 H s
Vector 36 Occ=0.000000D+00 E= 2.128184D-01
MO Center= 1.5D+00, 5.2D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.484244 2 C s 119 -1.104154 4 Cl s
85 -1.025976 3 Cl px 50 0.939386 2 C px
122 0.799428 4 Cl pz 87 -0.723535 3 Cl pz
120 -0.725581 4 Cl px 22 -0.707595 1 S s
45 0.684562 2 C s 81 0.565302 3 Cl px
Vector 37 Occ=0.000000D+00 E= 2.220746D-01
MO Center= 5.9D-01, 1.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.807239 1 S s 50 1.975428 2 C px
49 -1.658955 2 C s 86 -1.470736 3 Cl py
51 1.449476 2 C py 136 -1.370681 5 H s
121 -1.349968 4 Cl py 24 1.334520 1 S py
119 -1.232138 4 Cl s 25 -1.070168 1 S pz
Vector 38 Occ=0.000000D+00 E= 2.274973D-01
MO Center= -5.0D-01, -1.2D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.917188 1 S s 50 6.350927 2 C px
49 -5.959439 2 C s 136 -3.858971 5 H s
119 -3.176035 4 Cl s 25 -2.950788 1 S pz
23 2.831765 1 S px 51 2.841267 2 C py
84 -2.036086 3 Cl s 85 -1.069800 3 Cl px
Vector 39 Occ=0.000000D+00 E= 2.313636D-01
MO Center= 7.2D-01, 2.6D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.676916 1 S s 121 1.382210 4 Cl py
119 -1.356427 4 Cl s 50 1.282733 2 C px
86 -1.213835 3 Cl py 49 -1.071796 2 C s
23 0.778603 1 S px 52 0.679089 2 C pz
117 -0.652475 4 Cl py 120 -0.606155 4 Cl px
Vector 40 Occ=0.000000D+00 E= 2.467650D-01
MO Center= -2.4D-01, -1.5D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.003255 1 S s 136 -5.202472 5 H s
50 2.932241 2 C px 25 -2.095705 1 S pz
85 -1.988890 3 Cl px 87 -1.667787 3 Cl pz
119 -1.535270 4 Cl s 49 -1.446164 2 C s
52 1.428636 2 C pz 51 1.303834 2 C py
Vector 41 Occ=0.000000D+00 E= 2.497853D-01
MO Center= -4.9D-01, -2.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.139714 1 S s 136 -5.359791 5 H s
25 -3.965726 1 S pz 50 2.493523 2 C px
120 -1.891732 4 Cl px 21 1.498214 1 S pz
122 1.323356 4 Cl pz 49 -1.168156 2 C s
19 1.129112 1 S px 84 -1.111305 3 Cl s
Vector 42 Occ=0.000000D+00 E= 2.641220D-01
MO Center= -4.6D-01, -2.1D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.829197 2 C s 119 -5.967795 4 Cl s
84 -3.372770 3 Cl s 50 2.786702 2 C px
22 -2.498153 1 S s 122 2.205016 4 Cl pz
23 -1.875231 1 S px 87 -1.748286 3 Cl pz
45 -1.574004 2 C s 52 1.514086 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.846266D-01
MO Center= -7.1D-01, 3.9D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.563699 2 C pz 119 -10.946776 4 Cl s
84 9.991168 3 Cl s 85 -2.030715 3 Cl px
120 1.850595 4 Cl px 25 -1.727723 1 S pz
50 1.270724 2 C px 22 1.193714 1 S s
21 -0.976016 1 S pz 122 0.666155 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.954032D-01
MO Center= 6.0D-02, -3.2D-01, 4.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.799173 2 C s 84 -6.036267 3 Cl s
50 5.354650 2 C px 119 -4.185301 4 Cl s
22 -3.205446 1 S s 52 -1.480943 2 C pz
51 -1.472365 2 C py 23 -1.244036 1 S px
136 1.249356 5 H s 135 1.184375 5 H s
Vector 45 Occ=0.000000D+00 E= 2.967370D-01
MO Center= -2.3D-01, 6.0D-01, -9.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.752803 2 C py 22 3.572144 1 S s
49 -3.434354 2 C s 121 1.583209 4 Cl py
86 1.541756 3 Cl py 24 1.412974 1 S py
135 -0.983907 5 H s 84 0.961819 3 Cl s
136 -0.799503 5 H s 23 0.681311 1 S px
Vector 46 Occ=0.000000D+00 E= 3.144618D-01
MO Center= -7.0D-01, -3.2D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.813806 2 C s 84 -5.636197 3 Cl s
119 -3.449302 4 Cl s 50 1.720010 2 C px
52 -1.432705 2 C pz 19 1.397322 1 S px
136 1.300683 5 H s 46 1.243887 2 C px
85 1.080710 3 Cl px 6 1.067695 1 S s
Vector 47 Occ=0.000000D+00 E= 3.225712D-01
MO Center= 1.1D-01, 1.8D-02, -4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.809062 2 C s 84 -3.395288 3 Cl s
119 -3.283015 4 Cl s 50 1.766822 2 C px
87 -1.392775 3 Cl pz 136 1.352257 5 H s
25 1.320171 1 S pz 23 1.250360 1 S px
48 1.200674 2 C pz 68 1.106015 3 Cl s
Vector 48 Occ=0.000000D+00 E= 3.317745D-01
MO Center= -2.8D-01, 2.7D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -28.156607 2 C s 22 26.668097 1 S s
50 10.040733 2 C px 51 5.639879 2 C py
23 4.907897 1 S px 136 -4.168588 5 H s
25 -2.784564 1 S pz 24 2.473306 1 S py
119 2.367368 4 Cl s 84 2.041996 3 Cl s
Vector 49 Occ=0.000000D+00 E= 3.502420D-01
MO Center= 8.9D-02, 2.5D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -15.446477 3 Cl s 49 15.037708 2 C s
50 9.444993 2 C px 119 -9.482163 4 Cl s
22 6.270360 1 S s 87 -3.782653 3 Cl pz
122 3.134660 4 Cl pz 52 -3.112228 2 C pz
51 2.263889 2 C py 135 2.122160 5 H s
Vector 50 Occ=0.000000D+00 E= 3.649912D-01
MO Center= 4.5D-01, 6.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -18.484053 4 Cl s 84 17.440960 3 Cl s
52 14.713744 2 C pz 122 3.780746 4 Cl pz
87 3.584080 3 Cl pz 120 3.403444 4 Cl px
85 -3.206577 3 Cl px 25 -1.432818 1 S pz
22 1.257010 1 S s 50 1.197420 2 C px
Vector 51 Occ=0.000000D+00 E= 4.744845D-01
MO Center= -1.9D+00, -7.4D-01, 4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.008933 1 S s 21 2.641108 1 S pz
25 -2.630778 1 S pz 49 -2.325110 2 C s
136 -1.222687 5 H s 19 -0.919898 1 S px
23 0.853860 1 S px 84 0.750272 3 Cl s
6 -0.729024 1 S s 18 -0.694164 1 S pz
Vector 52 Occ=0.000000D+00 E= 5.011134D-01
MO Center= -1.8D+00, -5.8D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.123680 1 S py 49 1.873319 2 C s
22 -1.781879 1 S s 19 -1.673822 1 S px
24 -1.451000 1 S py 17 -0.814796 1 S py
23 0.752644 1 S px 16 0.576902 1 S px
136 0.555385 5 H s 84 -0.535648 3 Cl s
Vector 53 Occ=0.000000D+00 E= 5.071899D-01
MO Center= -1.3D+00, -6.4D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.019758 1 S s 49 -8.261264 2 C s
50 3.606829 2 C px 136 -2.586055 5 H s
19 2.394509 1 S px 25 -2.123916 1 S pz
51 1.881493 2 C py 20 1.773477 1 S py
135 -1.040672 5 H s 85 -0.975433 3 Cl px
Vector 54 Occ=0.000000D+00 E= 5.271105D-01
MO Center= -1.8D-01, -1.5D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.253328 1 S s 50 2.716799 2 C px
136 -1.422737 5 H s 119 -1.317474 4 Cl s
84 -1.298343 3 Cl s 19 1.267208 1 S px
87 -1.213159 3 Cl pz 51 1.174096 2 C py
118 1.108567 4 Cl pz 135 1.071914 5 H s
Vector 55 Occ=0.000000D+00 E= 5.692651D-01
MO Center= -1.2D+00, -3.1D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.415284 4 Cl s 52 -4.574129 2 C pz
84 -3.549861 3 Cl s 49 -2.024027 2 C s
135 -1.041304 5 H s 120 -0.878775 4 Cl px
122 -0.841299 4 Cl pz 85 0.676473 3 Cl px
22 0.639018 1 S s 25 0.620037 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.860325D-01
MO Center= 8.3D-01, 1.9D-01, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.054778 1 S s 45 -2.441110 2 C s
49 -1.713860 2 C s 19 1.383121 1 S px
83 1.338339 3 Cl pz 136 -1.279263 5 H s
118 -1.270340 4 Cl pz 81 -1.111477 3 Cl px
116 -1.030237 4 Cl px 25 -0.986517 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.909580D-01
MO Center= -1.1D+00, -4.4D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.289045 2 C s 84 -4.568630 3 Cl s
52 -2.960077 2 C pz 135 2.865291 5 H s
22 -2.134894 1 S s 21 2.059685 1 S pz
23 -0.991844 1 S px 19 0.788524 1 S px
134 -0.773721 5 H s 85 0.616372 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.133059D-01
MO Center= -6.1D-01, -2.6D-01, -8.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.654867 2 C s 84 -4.614415 3 Cl s
50 4.317867 2 C px 119 -3.489973 4 Cl s
22 3.232172 1 S s 135 2.725451 5 H s
21 2.010145 1 S pz 136 -1.574277 5 H s
51 1.332703 2 C py 122 1.202996 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.237350D-01
MO Center= 6.6D-01, 2.6D-01, -9.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.863487 4 Cl s 84 2.843715 3 Cl s
52 2.788545 2 C pz 83 1.836473 3 Cl pz
85 -1.496818 3 Cl px 22 1.267824 1 S s
81 0.954669 3 Cl px 136 -0.850870 5 H s
120 0.729569 4 Cl px 118 0.689916 4 Cl pz
Vector 60 Occ=0.000000D+00 E= 6.277385D-01
MO Center= 8.7D-01, 2.5D-01, 8.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.846575 4 Cl pz 46 1.369438 2 C px
119 -1.207833 4 Cl s 116 -1.031836 4 Cl px
52 1.023852 2 C pz 120 1.025011 4 Cl px
84 0.988954 3 Cl s 122 -0.856292 4 Cl pz
83 -0.815955 3 Cl pz 49 -0.728177 2 C s
Vector 61 Occ=0.000000D+00 E= 6.315816D-01
MO Center= 6.6D-01, 1.6D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.336475 3 Cl py 86 -1.007916 3 Cl py
117 -0.888295 4 Cl py 118 0.809198 4 Cl pz
121 0.667991 4 Cl py 22 0.639508 1 S s
83 0.640292 3 Cl pz 79 -0.569622 3 Cl py
49 -0.524683 2 C s 122 -0.514545 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.411201D-01
MO Center= 7.5D-01, 3.9D-01, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.742373 1 S s 50 2.191286 2 C px
117 -1.523474 4 Cl py 84 -1.481525 3 Cl s
119 -1.463296 4 Cl s 82 -1.167273 3 Cl py
121 0.903216 4 Cl py 20 0.740087 1 S py
114 0.727722 4 Cl py 86 0.623287 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.575059D-01
MO Center= 1.0D+00, 3.2D-01, 1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.443845 3 Cl s 119 -3.547135 4 Cl s
52 2.866388 2 C pz 48 2.276126 2 C pz
116 1.860789 4 Cl px 81 -1.666823 3 Cl px
118 1.120731 4 Cl pz 83 1.075398 3 Cl pz
103 -0.894039 4 Cl s 68 0.754686 3 Cl s
Vector 64 Occ=0.000000D+00 E= 6.766480D-01
MO Center= 2.6D-01, 1.0D-01, -9.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.236811 2 C s 84 -3.265215 3 Cl s
22 -3.208153 1 S s 119 -2.574751 4 Cl s
46 1.900422 2 C px 83 -1.080344 3 Cl pz
23 -1.055477 1 S px 51 -1.020183 2 C py
81 0.916985 3 Cl px 116 0.911563 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.852250D-01
MO Center= 3.9D-01, 1.9D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.890611 3 Cl py 117 -0.869393 4 Cl py
86 -0.546716 3 Cl py 49 -0.529577 2 C s
22 0.518587 1 S s 48 -0.499644 2 C pz
121 0.470201 4 Cl py 79 -0.453722 3 Cl py
114 0.448638 4 Cl py 93 -0.354532 3 Cl d -2
Vector 66 Occ=0.000000D+00 E= 7.066248D-01
MO Center= 4.2D-01, 9.3D-02, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.434196 2 C s 22 -5.730988 1 S s
119 -2.546946 4 Cl s 136 1.396423 5 H s
84 -1.191232 3 Cl s 51 -1.106385 2 C py
25 1.004660 1 S pz 23 -0.888489 1 S px
50 -0.846738 2 C px 19 -0.807785 1 S px
Vector 67 Occ=0.000000D+00 E= 7.246857D-01
MO Center= 6.8D-02, -1.4D-02, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.190059 1 S s 50 1.405798 2 C px
84 -1.210032 3 Cl s 119 -1.021049 4 Cl s
19 1.012822 1 S px 136 -0.983202 5 H s
51 0.952820 2 C py 46 0.722106 2 C px
135 0.708061 5 H s 117 0.655702 4 Cl py
Vector 68 Occ=0.000000D+00 E= 7.298359D-01
MO Center= 8.2D-01, 2.2D-01, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.089110 1 S s 49 -1.648096 2 C s
82 0.739916 3 Cl py 52 -0.675666 2 C pz
136 -0.669931 5 H s 117 -0.577304 4 Cl py
50 0.520714 2 C px 129 0.508458 4 Cl d -1
119 0.504118 4 Cl s 86 -0.467452 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.423093D-01
MO Center= 5.6D-01, 2.3D-01, 8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.230942 3 Cl s 119 -3.339226 4 Cl s
52 2.433928 2 C pz 48 1.861695 2 C pz
49 -1.653679 2 C s 22 1.438360 1 S s
83 1.038938 3 Cl pz 118 0.834918 4 Cl pz
87 0.699775 3 Cl pz 68 0.621919 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.658198D-01
MO Center= 1.6D-01, 1.3D-01, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.675801 2 C s 51 -1.382885 2 C py
47 0.981926 2 C py 45 -0.910537 2 C s
43 -0.716571 2 C py 84 -0.609643 3 Cl s
23 -0.543032 1 S px 136 -0.519793 5 H s
50 0.481140 2 C px 19 0.442014 1 S px
Vector 71 Occ=0.000000D+00 E= 7.971338D-01
MO Center= -1.3D+00, -5.0D-01, -3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.506494 1 S s 136 2.112402 5 H s
135 -2.067213 5 H s 49 -1.613848 2 C s
22 -1.512706 1 S s 5 -1.459880 1 S s
25 0.938627 1 S pz 21 -0.929632 1 S pz
46 0.690328 2 C px 84 0.550046 3 Cl s
Vector 72 Occ=0.000000D+00 E= 8.425759D-01
MO Center= 1.6D-01, 2.9D-02, -2.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.513455 3 Cl s 119 -1.533887 4 Cl s
52 1.466206 2 C pz 21 -1.124390 1 S pz
48 1.070212 2 C pz 83 1.003596 3 Cl pz
85 -0.897118 3 Cl px 118 0.859426 4 Cl pz
120 0.856122 4 Cl px 116 -0.693022 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.157572D-01
MO Center= -6.3D-01, -1.6D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.848086 3 Cl s 52 3.087840 2 C pz
119 -2.052117 4 Cl s 6 -2.009867 1 S s
50 -1.403829 2 C px 49 -1.371781 2 C s
25 -1.318295 1 S pz 134 1.154566 5 H s
87 1.146813 3 Cl pz 136 -1.033625 5 H s
Vector 74 Occ=0.000000D+00 E= 9.410895D-01
MO Center= 2.8D-01, 2.7D-01, 5.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.874405 4 Cl s 22 -4.740400 1 S s
50 -3.585105 2 C px 45 -3.357677 2 C s
23 -1.659157 1 S px 52 -1.457914 2 C pz
84 1.184853 3 Cl s 122 -1.137073 4 Cl pz
24 -1.115877 1 S py 6 1.109298 1 S s
Vector 75 Occ=0.000000D+00 E= 9.664634D-01
MO Center= -2.1D-02, 2.2D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.813075 2 C s 84 -3.439390 3 Cl s
47 -1.671129 2 C py 51 1.085338 2 C py
46 1.039232 2 C px 119 -1.020372 4 Cl s
52 -0.984073 2 C pz 45 0.853276 2 C s
87 -0.649852 3 Cl pz 82 0.639948 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.705989D-01
MO Center= -5.8D-01, -2.1D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.893345 4 Cl s 6 -3.444302 1 S s
84 -2.933666 3 Cl s 52 -2.833831 2 C pz
46 -1.927443 2 C px 134 1.331137 5 H s
5 1.293917 1 S s 49 -1.156079 2 C s
21 1.088914 1 S pz 22 1.069253 1 S s
Vector 77 Occ=0.000000D+00 E= 1.016952D+00
MO Center= -1.1D+00, -3.7D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.822861 3 Cl s 22 -3.457572 1 S s
6 -3.129732 1 S s 50 -2.843133 2 C px
48 1.527669 2 C pz 46 -1.213634 2 C px
19 -1.118952 1 S px 5 0.998719 1 S s
87 0.979606 3 Cl pz 51 -0.970475 2 C py
Vector 78 Occ=0.000000D+00 E= 1.040730D+00
MO Center= -1.4D+00, -5.1D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.083382 2 C s 22 -3.486596 1 S s
50 -1.307316 2 C px 45 -1.162516 2 C s
141 -1.084103 5 H py 41 0.693602 2 C s
23 -0.687002 1 S px 119 -0.668869 4 Cl s
32 -0.660254 1 S d -1 51 -0.656906 2 C py
Vector 79 Occ=0.000000D+00 E= 1.063086D+00
MO Center= -1.5D-01, 1.2D-01, -8.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.491243 2 C pz 52 -2.936445 2 C pz
119 2.701157 4 Cl s 84 -2.518101 3 Cl s
103 -1.870255 4 Cl s 6 1.748483 1 S s
68 1.659046 3 Cl s 25 1.168412 1 S pz
21 -1.050838 1 S pz 46 0.999277 2 C px
Vector 80 Occ=0.000000D+00 E= 1.066476D+00
MO Center= 1.8D-01, 3.4D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.607590 2 C px 50 -2.759569 2 C px
22 -2.592385 1 S s 84 1.714107 3 Cl s
119 1.462273 4 Cl s 47 1.417108 2 C py
68 -1.208504 3 Cl s 6 1.195755 1 S s
16 1.103134 1 S px 51 -1.032231 2 C py
Vector 81 Occ=0.000000D+00 E= 1.078233D+00
MO Center= -9.7D-02, -3.0D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.699755 2 C s 22 -5.291567 1 S s
45 -3.254847 2 C s 6 2.325377 1 S s
119 -2.001650 4 Cl s 41 1.626675 2 C s
23 -1.582913 1 S px 47 1.357784 2 C py
51 -1.200561 2 C py 84 -1.168663 3 Cl s
Vector 82 Occ=0.000000D+00 E= 1.105648D+00
MO Center= -1.3D+00, -5.3D-01, -5.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.876826 2 C s 84 -3.887137 3 Cl s
6 -3.310184 1 S s 45 2.341274 2 C s
22 -2.189707 1 S s 19 -1.560773 1 S px
52 -1.552176 2 C pz 135 1.048934 5 H s
5 1.032948 1 S s 140 0.971455 5 H px
Vector 83 Occ=0.000000D+00 E= 1.262609D+00
MO Center= 6.9D-02, 3.2D-02, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.867520 4 Cl s 22 -0.991699 1 S s
62 -0.917273 2 C d 2 102 0.842752 4 Cl s
49 -0.774237 2 C s 50 -0.761095 2 C px
58 0.731150 2 C d -2 84 0.709748 3 Cl s
103 -0.635282 4 Cl s 46 -0.608590 2 C px
Vector 84 Occ=0.000000D+00 E= 1.284654D+00
MO Center= 9.7D-02, 2.3D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.080158 3 Cl s 119 -1.530365 4 Cl s
52 1.303890 2 C pz 59 -1.189904 2 C d -1
48 0.702643 2 C pz 67 0.637708 3 Cl s
22 -0.598323 1 S s 87 0.552651 3 Cl pz
94 -0.456806 3 Cl d -1 68 -0.444941 3 Cl s
Vector 85 Occ=0.000000D+00 E= 1.328542D+00
MO Center= 6.1D-02, -8.6D-03, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.948527 1 S s 6 2.928593 1 S s
46 2.853458 2 C px 103 -2.421984 4 Cl s
119 2.420621 4 Cl s 50 -1.899209 2 C px
68 -1.648330 3 Cl s 102 1.593341 4 Cl s
84 1.484867 3 Cl s 45 -1.435657 2 C s
Vector 86 Occ=0.000000D+00 E= 1.386640D+00
MO Center= 7.9D-01, 2.5D-01, -4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -4.540031 3 Cl s 68 4.411734 3 Cl s
119 3.721818 4 Cl s 103 -3.457104 4 Cl s
48 3.068315 2 C pz 52 -3.024006 2 C pz
67 -2.224195 3 Cl s 102 1.723524 4 Cl s
87 -1.520913 3 Cl pz 83 1.444258 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.492867D+00
MO Center= 2.9D-01, 1.8D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.362029 2 C s 49 -4.826982 2 C s
103 -4.518014 4 Cl s 119 2.718186 4 Cl s
6 -2.172056 1 S s 84 1.862081 3 Cl s
48 1.707673 2 C pz 68 -1.660986 3 Cl s
118 1.646999 4 Cl pz 102 1.450294 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.506105D+00
MO Center= -1.1D+00, -4.1D-01, -7.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.532026 1 S s 142 -2.200584 5 H pz
135 -2.100465 5 H s 18 -2.060481 1 S pz
68 1.833915 3 Cl s 134 -1.838636 5 H s
45 -1.616076 2 C s 48 1.577018 2 C pz
22 -1.273352 1 S s 61 -1.165818 2 C d 1
Vector 89 Occ=0.000000D+00 E= 1.529794D+00
MO Center= -6.7D-03, 1.5D-01, -3.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.654504 2 C px 68 -2.510551 3 Cl s
60 2.175524 2 C d 0 16 1.575210 1 S px
103 -1.515935 4 Cl s 45 1.186274 2 C s
22 -1.135572 1 S s 50 -1.061659 2 C px
134 0.959774 5 H s 6 0.928287 1 S s
Vector 90 Occ=0.000000D+00 E= 1.551829D+00
MO Center= -6.0D-01, -1.5D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.350450 2 C s 45 3.962219 2 C s
68 -2.703498 3 Cl s 84 1.966904 3 Cl s
142 -1.773102 5 H pz 48 -1.760468 2 C pz
18 -1.721904 1 S pz 134 -1.729555 5 H s
61 1.631546 2 C d 1 119 1.612580 4 Cl s
Vector 91 Occ=0.000000D+00 E= 1.895492D+00
MO Center= -1.6D+00, -6.3D-01, 9.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.878620 1 S py 14 -1.641571 1 S py
20 -1.167249 1 S py 16 -0.837293 1 S px
13 0.760078 1 S px 119 0.561234 4 Cl s
19 0.533962 1 S px 24 0.500185 1 S py
50 -0.499942 2 C px 22 -0.443016 1 S s
Vector 92 Occ=0.000000D+00 E= 2.024642D+00
MO Center= -1.5D+00, -6.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.413089 1 S pz 6 -1.985569 1 S s
15 -1.828322 1 S pz 134 1.825697 5 H s
21 -1.241593 1 S pz 84 1.095147 3 Cl s
142 0.897372 5 H pz 45 0.861912 2 C s
49 -0.790111 2 C s 33 -0.739857 1 S d 0
Vector 93 Occ=0.000000D+00 E= 2.149225D+00
MO Center= -1.5D+00, -5.9D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.429378 1 S s 49 -3.587714 2 C s
16 -3.036497 1 S px 45 2.500430 2 C s
50 2.318320 2 C px 6 -2.197030 1 S s
46 -1.755903 2 C px 13 1.623788 1 S px
136 -1.552585 5 H s 17 -1.466324 1 S py
Vector 94 Occ=0.000000D+00 E= 2.386785D+00
MO Center= -1.3D+00, -5.1D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.879452 1 S d -1 119 -0.718053 4 Cl s
84 0.678830 3 Cl s 32 -0.646950 1 S d -1
52 0.615631 2 C pz 111 -0.513728 4 Cl py
114 0.516194 4 Cl py 29 0.491676 1 S d 1
79 -0.385981 3 Cl py 76 0.380812 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.401745D+00
MO Center= -1.3D+00, -5.2D-01, 2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.862444 1 S s 134 -0.790265 5 H s
28 -0.781357 1 S d 0 33 0.784618 1 S d 0
45 -0.493593 2 C s 110 -0.487062 4 Cl px
21 -0.443256 1 S pz 113 0.438968 4 Cl px
49 0.417715 2 C s 26 -0.412860 1 S d -2
Vector 96 Occ=0.000000D+00 E= 2.443763D+00
MO Center= -1.1D+00, -4.8D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.789579 1 S d 2 35 -0.670116 1 S d 2
49 0.654974 2 C s 79 -0.636661 3 Cl py
76 0.594495 3 Cl py 26 -0.584824 1 S d -2
114 -0.507102 4 Cl py 111 0.480451 4 Cl py
31 0.460247 1 S d -2 82 0.396621 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.458495D+00
MO Center= 3.9D-01, 1.3D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.343424 3 Cl py 76 1.273427 3 Cl py
114 -1.224227 4 Cl py 111 1.163369 4 Cl py
82 0.732169 3 Cl py 117 0.675499 4 Cl py
22 -0.554978 1 S s 70 -0.506652 3 Cl py
105 -0.463365 4 Cl py 49 0.344541 2 C s
Vector 98 Occ=0.000000D+00 E= 2.469384D+00
MO Center= 2.5D-01, 6.8D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.105443 3 Cl px 75 1.053991 3 Cl px
113 0.986683 4 Cl px 110 -0.947091 4 Cl px
81 0.815996 3 Cl px 84 -0.798744 3 Cl s
115 -0.746561 4 Cl pz 116 -0.676506 4 Cl px
112 0.666932 4 Cl pz 80 -0.590080 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.489801D+00
MO Center= 4.6D-01, 1.3D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.327238 4 Cl py 111 1.223292 4 Cl py
79 1.138191 3 Cl py 76 -1.045976 3 Cl py
117 0.745864 4 Cl py 82 -0.648590 3 Cl py
84 0.638593 3 Cl s 78 -0.505805 3 Cl px
105 -0.481800 4 Cl py 75 0.478363 3 Cl px
Vector 100 Occ=0.000000D+00 E= 2.521912D+00
MO Center= 4.5D-01, 1.5D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.173789 5 H s 49 1.160890 2 C s
78 -1.145186 3 Cl px 113 -1.145319 4 Cl px
75 0.993436 3 Cl px 110 0.978258 4 Cl px
33 0.737628 1 S d 0 46 -0.692809 2 C px
16 -0.685696 1 S px 77 0.673707 3 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.541618D+00
MO Center= 4.1D-01, 8.2D-02, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.858919 3 Cl s 52 1.650589 2 C pz
119 -1.319718 4 Cl s 115 -1.269098 4 Cl pz
80 -1.245669 3 Cl pz 49 -0.988784 2 C s
112 0.992242 4 Cl pz 77 0.961405 3 Cl pz
22 0.732635 1 S s 61 0.636637 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.552869D+00
MO Center= -4.0D-01, -1.8D-01, 3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.407491 5 H s 16 1.152321 1 S px
45 -1.133427 2 C s 46 0.987006 2 C px
33 -0.917820 1 S d 0 6 0.759516 1 S s
50 -0.755772 2 C px 18 0.684023 1 S pz
31 0.672510 1 S d -2 22 -0.640202 1 S s
Vector 103 Occ=0.000000D+00 E= 2.599455D+00
MO Center= 7.6D-01, 2.7D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.773784 4 Cl s 88 -0.631711 3 Cl d -2
52 -0.622500 2 C pz 89 -0.579087 3 Cl d -1
84 -0.482173 3 Cl s 124 -0.472005 4 Cl d -1
114 0.454253 4 Cl py 93 0.410919 3 Cl d -2
111 -0.398363 4 Cl py 123 0.397686 4 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.601772D+00
MO Center= 8.6D-01, 2.5D-01, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.730848 1 S s 50 0.888859 2 C px
49 -0.824042 2 C s 123 0.577804 4 Cl d -2
127 -0.461483 4 Cl d 2 92 -0.444102 3 Cl d 2
88 0.418092 3 Cl d -2 84 -0.415402 3 Cl s
45 0.412979 2 C s 16 -0.389383 1 S px
Vector 105 Occ=0.000000D+00 E= 2.615236D+00
MO Center= 1.8D-01, 1.0D-01, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.885379 2 C s 84 -1.385637 3 Cl s
22 -1.231948 1 S s 18 0.814548 1 S pz
52 -0.769716 2 C pz 6 -0.645998 1 S s
127 -0.639482 4 Cl d 2 80 0.629452 3 Cl pz
61 -0.539787 2 C d 1 34 -0.505945 1 S d 1
Vector 106 Occ=0.000000D+00 E= 2.634470D+00
MO Center= 6.1D-01, 2.0D-01, -8.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.705407 4 Cl s 49 -1.514696 2 C s
52 -1.160145 2 C pz 22 1.147309 1 S s
84 -0.815693 3 Cl s 115 0.813495 4 Cl pz
92 0.717972 3 Cl d 2 78 -0.625615 3 Cl px
134 0.626686 5 H s 112 -0.603052 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.662632D+00
MO Center= 2.4D-01, 1.4D-02, 2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.052285 3 Cl s 49 -1.565086 2 C s
52 1.457119 2 C pz 22 1.236589 1 S s
119 -1.072690 4 Cl s 134 0.879711 5 H s
48 -0.799401 2 C pz 25 -0.751935 1 S pz
113 -0.710796 4 Cl px 80 -0.680217 3 Cl pz
Vector 108 Occ=0.000000D+00 E= 2.696717D+00
MO Center= 7.8D-01, 2.4D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.377956 2 C s 119 -1.543175 4 Cl s
84 -0.946198 3 Cl s 45 -0.639231 2 C s
80 0.602402 3 Cl pz 22 -0.568700 1 S s
16 0.523421 1 S px 50 0.506502 2 C px
126 -0.470301 4 Cl d 1 134 0.459302 5 H s
Vector 109 Occ=0.000000D+00 E= 2.700112D+00
MO Center= 7.0D-01, 2.3D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.961681 2 C s 84 -2.020336 3 Cl s
119 -1.535263 4 Cl s 6 1.091094 1 S s
45 -1.048727 2 C s 50 0.948488 2 C px
16 0.795218 1 S px 115 -0.675346 4 Cl pz
80 0.615822 3 Cl pz 113 -0.567059 4 Cl px
Vector 110 Occ=0.000000D+00 E= 2.735513D+00
MO Center= 6.6D-01, 2.3D-01, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.604098 2 C s 22 -1.134471 1 S s
134 -0.841341 5 H s 89 -0.708021 3 Cl d -1
124 0.637789 4 Cl d -1 94 0.610314 3 Cl d -1
47 -0.580056 2 C py 129 -0.538911 4 Cl d -1
6 0.454232 1 S s 119 -0.451308 4 Cl s
Vector 111 Occ=0.000000D+00 E= 2.764371D+00
MO Center= 7.1D-01, 2.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.238825 3 Cl s 134 1.108522 5 H s
18 0.969543 1 S pz 119 -0.882937 4 Cl s
52 0.842148 2 C pz 6 -0.820196 1 S s
125 0.793839 4 Cl d 0 130 -0.759312 4 Cl d 0
90 -0.687061 3 Cl d 0 95 0.663353 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.805156D+00
MO Center= -1.2D+00, -5.1D-01, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.236055 5 H s 119 1.778510 4 Cl s
6 -1.546143 1 S s 49 -1.521204 2 C s
133 -1.452942 5 H s 135 -1.259187 5 H s
18 1.166771 1 S pz 142 0.993386 5 H pz
50 -0.785014 2 C px 52 -0.725999 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.876524D+00
MO Center= 2.5D-01, 1.2D-01, 4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.919382 1 S s 46 2.221190 2 C px
45 -2.019859 2 C s 16 1.555132 1 S px
47 1.064501 2 C py 13 -0.669842 1 S px
49 0.671630 2 C s 22 -0.661368 1 S s
17 0.652631 1 S py 19 0.631687 1 S px
Vector 114 Occ=0.000000D+00 E= 2.926907D+00
MO Center= 3.6D-01, 1.9D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.667248 2 C pz 103 -1.806750 4 Cl s
68 1.740977 3 Cl s 84 1.237554 3 Cl s
115 0.881517 4 Cl pz 18 -0.851210 1 S pz
6 0.844948 1 S s 80 0.842746 3 Cl pz
119 -0.821071 4 Cl s 134 -0.767780 5 H s
Vector 115 Occ=0.000000D+00 E= 3.020283D+00
MO Center= 8.2D-02, 1.2D-01, -1.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.687542 2 C s 43 1.332156 2 C py
39 -1.072926 2 C py 68 -0.895430 3 Cl s
46 0.859565 2 C px 47 -0.850028 2 C py
103 -0.794707 4 Cl s 51 0.702623 2 C py
49 -0.694860 2 C s 42 -0.610864 2 C px
Vector 116 Occ=0.000000D+00 E= 3.111533D+00
MO Center= 2.7D-01, 2.0D-01, -3.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.185649 2 C s 49 -2.167381 2 C s
68 -2.108593 3 Cl s 103 -2.016817 4 Cl s
6 -1.588958 1 S s 22 1.461665 1 S s
80 -1.415776 3 Cl pz 16 -1.358976 1 S px
115 1.277313 4 Cl pz 43 -0.900540 2 C py
Vector 117 Occ=0.000000D+00 E= 3.457965D+00
MO Center= -5.7D-02, 9.6D-02, -6.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.060121 2 C px 68 -1.913854 3 Cl s
45 1.486906 2 C s 49 -1.405681 2 C s
80 -1.389652 3 Cl pz 38 -1.216786 2 C px
103 -1.217228 4 Cl s 16 1.056017 1 S px
60 1.037039 2 C d 0 6 0.974369 1 S s
Vector 118 Occ=0.000000D+00 E= 3.538163D+00
MO Center= 8.7D-02, 1.5D-01, 7.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.263717 2 C pz 103 -2.156035 4 Cl s
68 1.660295 3 Cl s 115 1.568517 4 Cl pz
40 -1.311605 2 C pz 48 1.268600 2 C pz
61 -1.228091 2 C d 1 80 1.206073 3 Cl pz
113 0.966272 4 Cl px 119 0.813672 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.586275D+00
MO Center= -4.7D-02, 1.1D-01, -3.4D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.892054 2 C d -1 59 -0.645636 2 C d -1
119 -0.541066 4 Cl s 57 -0.499694 2 C d 2
48 0.438562 2 C pz 53 0.423756 2 C d -2
52 0.403807 2 C pz 84 0.354855 3 Cl s
62 0.350632 2 C d 2 56 0.333759 2 C d 1
Vector 120 Occ=0.000000D+00 E= 3.594794D+00
MO Center= -1.7D-02, 1.2D-01, 2.1D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -0.841052 2 C d 2 49 0.809317 2 C s
54 -0.596019 2 C d -1 62 0.555536 2 C d 2
6 0.456327 1 S s 22 -0.449945 1 S s
53 0.443424 2 C d -2 59 0.442486 2 C d -1
46 0.434606 2 C px 84 -0.433765 3 Cl s
Vector 121 Occ=0.000000D+00 E= 3.611691D+00
MO Center= -3.9D-02, 1.2D-01, -5.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.057231 2 C s 22 -1.569627 1 S s
53 -0.903090 2 C d -2 58 0.650335 2 C d -2
68 0.505639 3 Cl s 46 -0.458576 2 C px
57 -0.459786 2 C d 2 50 -0.456410 2 C px
55 -0.446695 2 C d 0 80 0.442299 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.821491D+00
MO Center= -1.9D-01, 5.7D-02, -1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.032300 2 C d 1 61 -0.992396 2 C d 1
18 0.747846 1 S pz 84 -0.733708 3 Cl s
49 0.693016 2 C s 59 0.429814 2 C d -1
54 -0.380373 2 C d -1 44 -0.375466 2 C pz
67 0.348755 3 Cl s 135 0.322318 5 H s
Vector 123 Occ=0.000000D+00 E= 3.824794D+00
MO Center= -9.1D-03, 1.6D-01, -4.9D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.216500 2 C d 0 55 -1.053204 2 C d 0
22 -0.993538 1 S s 45 -0.762582 2 C s
6 0.750836 1 S s 49 0.728245 2 C s
62 -0.607190 2 C d 2 46 0.577154 2 C px
58 -0.552868 2 C d -2 16 0.499970 1 S px
Vector 124 Occ=0.000000D+00 E= 3.916828D+00
MO Center= -1.8D+00, -7.5D-01, -1.2D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.089604 5 H py 84 -0.953139 3 Cl s
119 0.867499 4 Cl s 52 -0.792845 2 C pz
141 -0.707742 5 H py 137 -0.591238 5 H px
140 0.396670 5 H px 49 0.248160 2 C s
20 0.223135 1 S py 22 -0.219276 1 S s
Vector 125 Occ=0.000000D+00 E= 3.999025D+00
MO Center= -1.8D+00, -7.4D-01, -1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.400584 1 S s 142 -1.023586 5 H pz
139 0.976303 5 H pz 135 -0.779679 5 H s
137 -0.712903 5 H px 18 -0.675359 1 S pz
22 -0.546931 1 S s 136 0.533585 5 H s
21 -0.484998 1 S pz 134 -0.445299 5 H s
Vector 126 Occ=0.000000D+00 E= 4.111107D+00
MO Center= -1.6D+00, -6.5D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.891869 2 C s 119 -1.318656 4 Cl s
135 1.078452 5 H s 6 -0.974775 1 S s
142 0.978395 5 H pz 139 -0.836073 5 H pz
137 -0.798925 5 H px 140 0.659144 5 H px
84 -0.583700 3 Cl s 61 0.505138 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.264822D+00
MO Center= -1.6D+00, -6.3D-01, 8.3D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015187 1 S s 3 -2.560731 1 S s
5 -1.873794 1 S s 6 0.889668 1 S s
50 0.656983 2 C px 2 0.456289 1 S s
18 0.444756 1 S pz 134 0.444772 5 H s
49 -0.363393 2 C s 84 -0.345190 3 Cl s
Vector 128 Occ=0.000000D+00 E= 1.011846D+01
MO Center= 8.4D-01, 2.8D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.249316 3 Cl s 101 2.254213 4 Cl s
49 2.079732 2 C s 65 -1.891759 3 Cl s
100 -1.896255 4 Cl s 84 -1.734771 3 Cl s
119 -1.539564 4 Cl s 67 -1.466235 3 Cl s
102 -1.468972 4 Cl s 68 1.368923 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.017132D+01
MO Center= 8.5D-01, 2.9D-01, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.266344 3 Cl s 101 -2.260096 4 Cl s
65 -1.900345 3 Cl s 84 -1.908767 3 Cl s
100 1.895487 4 Cl s 119 1.874737 4 Cl s
67 -1.463564 3 Cl s 102 1.459010 4 Cl s
52 -1.347792 2 C pz 68 1.257789 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767318D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.251739 1 S py 8 -1.103078 1 S py
14 -0.861267 1 S py 10 -0.570588 1 S px
17 0.543114 1 S py 7 0.502857 1 S px
13 0.391670 1 S px 20 -0.311071 1 S py
16 -0.239437 1 S px 19 0.143508 1 S px
Vector 131 Occ=0.000000D+00 E= 1.782840D+01
MO Center= -1.6D+00, -6.4D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.386957 1 S pz 9 -1.209047 1 S pz
15 -1.029422 1 S pz 18 0.969541 1 S pz
6 -0.464216 1 S s 134 0.400276 5 H s
21 -0.339044 1 S pz 22 -0.263760 1 S s
142 0.226281 5 H pz 25 0.223258 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.797143D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.609123 1 S s 10 -1.277919 1 S px
49 -1.235253 2 C s 7 1.101639 1 S px
16 -1.086764 1 S px 13 1.025036 1 S px
45 0.966287 2 C s 6 -0.919571 1 S s
50 0.625838 2 C px 46 -0.597592 2 C px
Vector 133 Occ=0.000000D+00 E= 2.370049D+01
MO Center= -2.7D-02, 1.4D-01, 5.3D-04, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174547 2 C s 36 2.020341 2 C s
49 1.099682 2 C s 22 -0.875153 1 S s
45 -0.705734 2 C s 41 0.551536 2 C s
50 -0.289184 2 C px 23 -0.282258 1 S px
51 -0.178486 2 C py 74 0.179092 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609648D+01
MO Center= 8.4D-01, 2.8D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.448122 3 Cl py 70 2.422618 3 Cl py
108 2.322663 4 Cl py 105 2.298401 4 Cl py
76 -1.716636 3 Cl py 111 -1.628254 4 Cl py
79 0.889521 3 Cl py 114 0.842901 4 Cl py
72 -0.517631 3 Cl px 69 -0.512226 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.613466D+01
MO Center= 8.4D-01, 2.8D-01, 8.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.891374 4 Cl py 105 -1.872314 4 Cl py
73 1.747182 3 Cl py 70 1.729629 3 Cl py
107 1.480276 4 Cl px 104 1.465323 4 Cl px
72 -1.437539 3 Cl px 69 -1.423063 3 Cl px
111 1.330519 4 Cl py 76 -1.229479 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621584D+01
MO Center= 8.4D-01, 2.7D-01, 7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.593109 4 Cl py 105 -1.578223 4 Cl py
73 1.544802 3 Cl py 70 1.530414 3 Cl py
107 -1.372792 4 Cl px 109 1.371679 4 Cl pz
104 -1.359748 4 Cl px 106 1.359242 4 Cl pz
72 1.293573 3 Cl px 69 1.281349 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633075D+01
MO Center= 8.5D-01, 2.8D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.233921 3 Cl px 69 2.215689 3 Cl px
107 2.055594 4 Cl px 104 2.038810 4 Cl px
75 -1.598954 3 Cl px 110 -1.471663 4 Cl px
74 1.097106 3 Cl pz 71 1.087828 3 Cl pz
109 -1.090211 4 Cl pz 106 -1.080982 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710115D+01
MO Center= 8.2D-01, 2.8D-01, 5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.005985 4 Cl pz 109 2.007347 4 Cl pz
71 1.965354 3 Cl pz 74 1.966557 3 Cl pz
104 1.531628 4 Cl px 107 1.533041 4 Cl px
112 -1.538996 4 Cl pz 77 -1.509454 3 Cl pz
69 -1.382017 3 Cl px 72 -1.383237 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.750268D+01
MO Center= 8.3D-01, 2.8D-01, -8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.329654 3 Cl pz 74 2.324088 3 Cl pz
106 -2.174618 4 Cl pz 109 -2.169573 4 Cl pz
49 2.005075 2 C s 77 -1.816942 3 Cl pz
45 -1.703615 2 C s 112 1.693857 4 Cl pz
80 1.322093 3 Cl pz 115 -1.219213 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895616D+02
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880599 1 S s 1 -1.538778 1 S s
3 -1.365072 1 S s 4 0.911243 1 S s
5 -0.411978 1 S s 6 0.203909 1 S s
50 0.141784 2 C px 18 0.092736 1 S pz
134 0.090197 5 H s 49 -0.077829 2 C s
Vector 141 Occ=0.000000D+00 E= 2.162252D+02
MO Center= 8.4D-01, 2.8D-01, -3.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.361613 4 Cl s 64 1.351154 3 Cl s
98 -1.094926 4 Cl s 63 -1.086501 3 Cl s
100 -1.032904 4 Cl s 65 -1.025074 3 Cl s
101 0.706241 4 Cl s 66 0.701028 3 Cl s
49 0.490750 2 C s 84 -0.408177 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162765D+02
MO Center= 8.4D-01, 2.8D-01, -2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.362046 3 Cl s 99 -1.351536 4 Cl s
63 -1.095020 3 Cl s 98 1.086584 4 Cl s
65 -1.035041 3 Cl s 100 1.026951 4 Cl s
66 0.709917 3 Cl s 101 -0.704231 4 Cl s
84 -0.454039 3 Cl s 119 0.443238 4 Cl s
center of mass
--------------
x = 0.07519216 y = -0.00027671 z = 0.01808209
moments of inertia (a.u.)
------------------
640.247296626427 -182.246145777283 1.622646525757
-182.246145777283 1061.920334142027 10.118317716961
1.622646525757 10.118317716961 559.994865652871
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.006764 -0.526977 -0.526977 1.047190
1 0 1 0 0.056564 0.656700 0.656700 -1.256835
1 0 0 1 -0.309440 -0.120420 -0.120420 -0.068599
2 2 0 0 -42.046598 -145.614321 -145.614321 249.182043
2 1 1 0 -0.958626 -46.875013 -46.875013 92.791401
2 1 0 1 1.449603 -0.772178 -0.772178 2.993959
2 0 2 0 -40.953530 -38.154046 -38.154046 35.354562
2 0 1 1 0.690549 2.019343 2.019343 -3.348138
2 0 0 2 -40.694840 -160.523735 -160.523735 280.352630
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.077174 -1.208974 0.199297 -0.005743 0.008311 0.001897
2 C -0.058397 0.263420 0.001539 0.014049 -0.030676 -0.002682
3 Cl 1.521747 0.551321 -2.869618 -0.004461 0.010474 -0.000144
4 Cl 1.657066 0.504149 2.812412 -0.003904 0.010768 0.001874
5 H -3.407448 -1.436756 -2.294090 0.000058 0.001124 -0.000944
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.77 |
----------------------------------------
| WALL | 0.00 | 5.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -1357.23198086 -3.6D-03 0.01745 0.00778 0.03427 0.10171 171.6
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 1.78043 0.00102
2 Stretch 1 5 1.33642 0.00083
3 Stretch 2 3 1.74093 -0.00110
4 Stretch 2 4 1.74723 0.00035
5 Bend 1 2 3 121.36847 0.00433
6 Bend 1 2 4 116.61754 0.00378
7 Bend 2 1 5 95.66884 -0.00092
8 Bend 3 2 4 119.14637 0.00207
9 Torsion 3 2 1 5 -7.51999 0.01611
10 Torsion 4 2 1 5 -168.17810 -0.01745
Limiting step in negative mode 1 eval=-4.9D-02 grad=-2.4D-02 step= 9.0D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 171.7
Time prior to 1st pass: 171.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2336901123 -1.61D+03 1.72D-03 2.75D-03 173.1
d= 0,ls=0.0,diis 2 -1357.2343889495 -6.99D-04 3.28D-04 1.86D-04 174.4
d= 0,ls=0.0,diis 3 -1357.2344387620 -4.98D-05 2.91D-04 1.44D-04 175.7
d= 0,ls=0.0,diis 4 -1357.2344595000 -2.07D-05 3.41D-04 1.26D-05 177.1
d= 0,ls=0.0,diis 5 -1357.2344640785 -4.58D-06 1.81D-04 1.96D-06 178.4
d= 0,ls=0.0,diis 6 -1357.2344648689 -7.90D-07 2.07D-04 2.36D-07 179.7
d= 0,ls=0.0,diis 7 -1357.2344650819 -2.13D-07 6.21D-05 4.29D-08 181.0
d= 0,ls=0.0,diis 8 -1357.2344650346 4.73D-08 1.34D-05 2.85D-09 182.4
d= 0,ls=0.0,diis 9 -1357.2344650319 2.73D-09 4.51D-06 6.86D-10 183.7
Total DFT energy = -1357.234465031882
One electron energy = -2381.425226674152
Coulomb energy = 862.701092108188
Exchange-Corr. energy = -88.123064784164
Nuclear repulsion energy = 249.612734318247
Numeric. integr. density = 57.999999013226
Total iterative time = 12.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024980D+02
MO Center= 8.1D-01, 2.8D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411415 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024955D+02
MO Center= 8.8D-01, 2.6D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411415 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.973016D+01
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.039775D+01
MO Center= -4.1D-02, 1.6D-01, 2.0D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564281 2 C s 37 0.464056 2 C s
Vector 5 Occ=2.000000D+00 E=-9.638524D+00
MO Center= 8.1D-01, 2.8D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615944 3 Cl s 65 0.496422 3 Cl s
64 -0.327307 3 Cl s 63 -0.121985 3 Cl s
67 0.050555 3 Cl s 84 0.030775 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.636021D+00
MO Center= 8.8D-01, 2.6D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615955 4 Cl s 100 0.496415 4 Cl s
99 -0.327306 4 Cl s 98 -0.121985 4 Cl s
102 0.050546 4 Cl s 119 0.028953 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.094128D+00
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598035 1 S s 3 0.516004 1 S s
2 -0.320421 1 S s 1 -0.119727 1 S s
5 0.046066 1 S s
Vector 8 Occ=2.000000D+00 E=-7.363376D+00
MO Center= 8.1D-01, 2.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.082874 3 Cl pz 69 -0.590792 3 Cl px
74 0.293549 3 Cl pz 72 -0.160156 3 Cl px
70 -0.107414 3 Cl py 77 0.040386 3 Cl pz
73 -0.029116 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.360877D+00
MO Center= 8.8D-01, 2.6D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.055138 4 Cl pz 104 0.641378 4 Cl px
109 0.286029 4 Cl pz 107 0.173868 4 Cl px
105 0.092197 4 Cl py 112 0.039357 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357815D+00
MO Center= 8.1D-01, 2.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.029223 3 Cl px 71 0.595980 3 Cl pz
70 0.347499 3 Cl py 72 0.278892 3 Cl px
74 0.161493 3 Cl pz 73 0.094163 3 Cl py
75 0.037138 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356929D+00
MO Center= 8.1D-01, 2.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.184520 3 Cl py 69 -0.355644 3 Cl px
73 0.320952 3 Cl py 72 -0.096364 3 Cl px
71 -0.076482 3 Cl pz 76 0.042621 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.355329D+00
MO Center= 8.8D-01, 2.6D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.007280 4 Cl px 106 -0.641193 4 Cl pz
105 0.330902 4 Cl py 107 0.272945 4 Cl px
109 -0.173745 4 Cl pz 108 0.089666 4 Cl py
110 0.036358 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354419D+00
MO Center= 8.8D-01, 2.6D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.190544 4 Cl py 104 -0.329758 4 Cl px
108 0.322585 4 Cl py 106 0.096366 4 Cl pz
107 -0.089350 4 Cl px 111 0.042833 4 Cl py
109 0.026109 4 Cl pz
Vector 14 Occ=2.000000D+00 E=-6.015846D+00
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.512569 1 S pz 10 0.433831 1 S px
9 0.274195 1 S pz 7 0.232071 1 S px
11 0.226227 1 S py 8 0.121022 1 S py
15 0.040353 1 S pz 13 0.034769 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013581D+00
MO Center= -1.6D+00, -6.5D-01, 1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.489361 1 S pz 10 0.459676 1 S px
9 -0.261975 1 S pz 7 0.246074 1 S px
11 0.226852 1 S py 8 0.121449 1 S py
15 -0.037864 1 S pz 13 0.036182 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009388D+00
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.632485 1 S py 8 0.338910 1 S py
10 -0.320482 1 S px 7 -0.171714 1 S px
14 0.047076 1 S py
Vector 17 Occ=2.000000D+00 E=-7.999725D-01
MO Center= 4.9D-01, 1.8D-01, -4.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.361889 3 Cl s 102 0.349915 4 Cl s
68 0.324553 3 Cl s 103 0.314834 4 Cl s
66 -0.245278 3 Cl s 41 0.241885 2 C s
101 -0.237297 4 Cl s 5 0.133606 1 S s
65 -0.121581 3 Cl s 100 -0.117566 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.350731D-01
MO Center= 7.4D-01, 2.5D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.439460 4 Cl s 67 0.430934 3 Cl s
103 -0.409297 4 Cl s 68 0.403744 3 Cl s
101 0.294928 4 Cl s 66 -0.289224 3 Cl s
100 0.146576 4 Cl s 65 -0.143778 3 Cl s
44 -0.091324 2 C pz 84 -0.078986 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.593342D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562062 1 S s 6 0.364558 1 S s
4 -0.321909 1 S s 3 -0.173986 1 S s
67 -0.168734 3 Cl s 68 -0.166843 3 Cl s
103 -0.162407 4 Cl s 102 -0.161552 4 Cl s
66 0.112141 3 Cl s 101 0.107783 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.555674D-01
MO Center= 2.0D-03, -1.7D-02, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.334328 2 C s 45 0.314163 2 C s
103 -0.242691 4 Cl s 68 -0.224729 3 Cl s
102 -0.207968 4 Cl s 5 -0.191342 1 S s
67 -0.182488 3 Cl s 115 -0.169178 4 Cl pz
80 0.162817 3 Cl pz 6 -0.157591 1 S s
Vector 21 Occ=2.000000D+00 E=-3.416242D-01
MO Center= -2.3D-01, -9.5D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.260666 3 Cl pz 18 -0.224285 1 S pz
71 -0.163639 3 Cl pz 113 0.159029 4 Cl px
134 0.153071 5 H s 44 -0.150752 2 C pz
78 -0.149556 3 Cl px 68 -0.145499 3 Cl s
6 -0.136624 1 S s 15 -0.129105 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.054744D-01
MO Center= 1.2D-01, 3.3D-02, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.324281 4 Cl pz 78 -0.216932 3 Cl px
16 0.204782 1 S px 106 -0.204209 4 Cl pz
118 0.163826 4 Cl pz 42 -0.158221 2 C px
112 0.150368 4 Cl pz 44 -0.138203 2 C pz
69 0.137517 3 Cl px 81 -0.119844 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.660916D-01
MO Center= 4.2D-01, 1.9D-01, -4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.304707 3 Cl py 114 0.292098 4 Cl py
70 -0.187890 3 Cl py 105 -0.180064 4 Cl py
82 0.177089 3 Cl py 43 0.174265 2 C py
117 0.168086 4 Cl py 76 0.139848 3 Cl py
111 0.133880 4 Cl py 47 0.122750 2 C py
Vector 24 Occ=2.000000D+00 E=-2.563865D-01
MO Center= -7.0D-01, -3.1D-01, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298657 1 S s 18 0.280101 1 S pz
80 0.250336 3 Cl pz 5 0.230613 1 S s
113 0.200167 4 Cl px 134 -0.191817 5 H s
15 0.164661 1 S pz 71 -0.156422 3 Cl pz
83 0.145883 3 Cl pz 4 -0.127689 1 S s
Vector 25 Occ=2.000000D+00 E=-2.057862D-01
MO Center= 8.1D-01, 2.6D-01, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.408471 4 Cl py 79 -0.365857 3 Cl py
117 0.272532 4 Cl py 105 -0.251408 4 Cl py
82 -0.245749 3 Cl py 70 0.225149 3 Cl py
111 0.191030 4 Cl py 76 -0.171290 3 Cl py
78 0.130336 3 Cl px 81 0.089953 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.992211D-01
MO Center= 3.0D-01, 6.2D-02, 5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.386187 4 Cl px 116 0.271999 4 Cl px
104 -0.238373 4 Cl px 16 0.192242 1 S px
78 0.185981 3 Cl px 110 0.181402 4 Cl px
115 -0.163054 4 Cl pz 17 0.149787 1 S py
79 0.141085 3 Cl py 81 0.124271 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.901913D-01
MO Center= 5.2D-01, 1.6D-01, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.375909 3 Cl px 81 0.276206 3 Cl px
115 0.244361 4 Cl pz 80 0.239430 3 Cl pz
69 -0.228380 3 Cl px 113 -0.184953 4 Cl px
75 0.173692 3 Cl px 83 0.172526 3 Cl pz
118 0.165778 4 Cl pz 106 -0.152676 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.528082D-01
MO Center= -1.1D+00, -4.1D-01, 7.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.424073 1 S py 20 0.259064 1 S py
16 -0.257117 1 S px 14 0.208812 1 S py
114 -0.190646 4 Cl py 79 -0.174187 3 Cl py
19 -0.152814 1 S px 117 -0.147027 4 Cl py
11 -0.143701 1 S py 82 -0.135724 3 Cl py
Vector 29 Occ=2.000000D+00 E= 1.052993D-02
MO Center= -2.1D-01, 2.8D-02, 9.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.474636 2 C py 47 0.442761 2 C py
43 0.320219 2 C py 17 -0.240774 1 S py
20 -0.220797 1 S py 39 0.211152 2 C py
24 -0.207776 1 S py 50 -0.202899 2 C px
45 0.189840 2 C s 86 -0.188367 3 Cl py
Vector 30 Occ=0.000000D+00 E= 1.243457D-01
MO Center= -2.5D+00, -9.4D-01, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.780542 2 C s 22 6.538125 1 S s
136 -4.745309 5 H s 84 2.075197 3 Cl s
25 -1.984219 1 S pz 119 1.822652 4 Cl s
23 1.104714 1 S px 51 0.809723 2 C py
85 -0.604184 3 Cl px 87 0.569334 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.580270D-01
MO Center= 2.6D-01, 4.2D-02, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.501169 1 S s 84 -4.295964 3 Cl s
50 3.778720 2 C px 119 -2.958217 4 Cl s
49 2.430152 2 C s 23 2.171708 1 S px
87 -1.934726 3 Cl pz 122 1.591720 4 Cl pz
24 1.356166 1 S py 51 0.939299 2 C py
Vector 32 Occ=0.000000D+00 E= 1.652989D-01
MO Center= -6.4D-01, -2.5D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.727049 4 Cl s 49 -2.829686 2 C s
52 -1.977599 2 C pz 122 -1.852870 4 Cl pz
84 -1.670968 3 Cl s 136 1.313263 5 H s
23 1.263157 1 S px 22 -0.989348 1 S s
50 -0.979394 2 C px 120 -0.940273 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.707682D-01
MO Center= -4.2D-02, -1.7D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.748823 2 C s 84 -5.072002 3 Cl s
52 -3.538994 2 C pz 119 2.751168 4 Cl s
87 -2.081433 3 Cl pz 23 -1.748927 1 S px
22 -1.609408 1 S s 136 -1.515250 5 H s
85 1.445232 3 Cl px 120 -0.893378 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.842829D-01
MO Center= -1.2D+00, -2.6D-01, 1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.242976 2 C s 22 -5.431956 1 S s
52 3.860850 2 C pz 119 -3.815216 4 Cl s
84 2.999178 3 Cl s 50 -2.178248 2 C px
25 -1.844981 1 S pz 120 1.556934 4 Cl px
24 -1.312986 1 S py 51 -1.133462 2 C py
Vector 35 Occ=0.000000D+00 E= 1.884169D-01
MO Center= -1.5D+00, -1.2D+00, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.809526 1 S py 119 -1.720128 4 Cl s
52 1.240983 2 C pz 49 1.201354 2 C s
20 -1.030426 1 S py 25 -0.982673 1 S pz
23 -0.872182 1 S px 51 -0.833703 2 C py
50 0.820891 2 C px 136 -0.531878 5 H s
Vector 36 Occ=0.000000D+00 E= 2.128833D-01
MO Center= 1.5D+00, 5.1D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.875115 2 C s 22 -1.405934 1 S s
119 -1.009108 4 Cl s 85 -0.972027 3 Cl px
122 0.781506 4 Cl pz 50 0.707466 2 C px
87 -0.707043 3 Cl pz 120 -0.699915 4 Cl px
45 0.661209 2 C s 19 -0.560177 1 S px
Vector 37 Occ=0.000000D+00 E= 2.221501D-01
MO Center= 6.1D-01, 1.1D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.651868 1 S s 50 1.862981 2 C px
49 -1.693608 2 C s 86 -1.496739 3 Cl py
51 1.446842 2 C py 121 -1.367838 4 Cl py
136 -1.368469 5 H s 24 1.322768 1 S py
119 -1.133297 4 Cl s 25 -1.073658 1 S pz
Vector 38 Occ=0.000000D+00 E= 2.285719D-01
MO Center= -5.1D-01, -1.3D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.859760 1 S s 49 -6.364397 2 C s
50 6.063747 2 C px 136 -3.882409 5 H s
25 -2.978988 1 S pz 119 -2.918359 4 Cl s
51 2.900102 2 C py 23 2.784274 1 S px
84 -1.729645 3 Cl s 85 -1.055851 3 Cl px
Vector 39 Occ=0.000000D+00 E= 2.313904D-01
MO Center= 7.2D-01, 2.5D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.524281 1 S s 121 1.380173 4 Cl py
119 -1.300313 4 Cl s 86 -1.211027 3 Cl py
50 1.165941 2 C px 49 -1.120347 2 C s
23 0.725393 1 S px 52 0.720185 2 C pz
117 -0.654839 4 Cl py 120 -0.586773 4 Cl px
Vector 40 Occ=0.000000D+00 E= 2.466539D-01
MO Center= -3.2D-01, -1.9D-01, -9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.140072 1 S s 136 -5.348408 5 H s
50 2.867693 2 C px 25 -2.206965 1 S pz
85 -1.952364 3 Cl px 49 -1.699713 2 C s
87 -1.653254 3 Cl pz 52 1.394222 2 C pz
51 1.357811 2 C py 119 -1.344186 4 Cl s
Vector 41 Occ=0.000000D+00 E= 2.499307D-01
MO Center= -3.9D-01, -2.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.647031 1 S s 136 -5.114205 5 H s
25 -3.850177 1 S pz 50 2.232079 2 C px
120 -1.913692 4 Cl px 21 1.463826 1 S pz
122 1.289659 4 Cl pz 49 -1.245191 2 C s
19 1.085831 1 S px 135 1.051586 5 H s
Vector 42 Occ=0.000000D+00 E= 2.644202D-01
MO Center= -4.6D-01, -2.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.091670 2 C s 119 -5.919174 4 Cl s
84 -3.469904 3 Cl s 50 2.795299 2 C px
22 -2.659150 1 S s 122 2.213187 4 Cl pz
23 -1.951294 1 S px 87 -1.754609 3 Cl pz
45 -1.588824 2 C s 52 1.421389 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.829463D-01
MO Center= -7.3D-01, 5.1D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 12.293042 2 C pz 119 -10.968769 4 Cl s
84 9.683388 3 Cl s 85 -2.030380 3 Cl px
120 1.867384 4 Cl px 25 -1.610096 1 S pz
50 1.347487 2 C px 22 1.036114 1 S s
21 -0.978296 1 S pz 122 0.687807 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.951640D-01
MO Center= 3.8D-02, -1.9D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.490347 2 C s 84 -6.744056 3 Cl s
50 6.068304 2 C px 119 -4.371725 4 Cl s
22 -2.090432 1 S s 52 -1.821071 2 C pz
136 1.193469 5 H s 51 -1.181846 2 C py
135 1.156014 5 H s 87 -1.114724 3 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.964136D-01
MO Center= -2.4D-01, 6.0D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.707686 2 C py 22 3.557178 1 S s
49 -2.648901 2 C s 121 1.567552 4 Cl py
86 1.552709 3 Cl py 24 1.429925 1 S py
135 -0.968164 5 H s 136 -0.820583 5 H s
84 0.670713 3 Cl s 23 0.647360 1 S px
Vector 46 Occ=0.000000D+00 E= 3.138046D-01
MO Center= -7.1D-01, -3.1D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.658769 2 C s 84 -5.551585 3 Cl s
119 -3.309005 4 Cl s 50 2.475781 2 C px
19 1.521831 1 S px 52 -1.469829 2 C pz
22 1.284513 1 S s 46 1.256217 2 C px
6 1.137787 1 S s 85 0.985596 3 Cl px
Vector 47 Occ=0.000000D+00 E= 3.212024D-01
MO Center= 1.2D-01, 7.2D-03, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.968290 2 C s 84 -3.198992 3 Cl s
119 -3.196257 4 Cl s 50 1.499234 2 C px
136 1.475746 5 H s 25 1.424861 1 S pz
87 -1.268794 3 Cl pz 48 1.228068 2 C pz
23 1.161753 1 S px 68 1.053717 3 Cl s
Vector 48 Occ=0.000000D+00 E= 3.303645D-01
MO Center= -3.2D-01, 2.6D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -27.468574 2 C s 22 26.629216 1 S s
50 9.951053 2 C px 51 5.991111 2 C py
23 4.963524 1 S px 136 -4.106979 5 H s
25 -2.769945 1 S pz 24 2.692863 1 S py
119 1.914051 4 Cl s 85 -1.609285 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.481442D-01
MO Center= 1.3D-01, 1.7D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.896490 2 C s 84 -16.975442 3 Cl s
119 -7.940233 4 Cl s 50 7.639266 2 C px
52 -4.244044 2 C pz 87 -4.089076 3 Cl pz
122 2.737648 4 Cl pz 135 2.067220 5 H s
22 2.047936 1 S s 85 1.780906 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.592968D-01
MO Center= 4.6D-01, 5.9D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 18.063178 4 Cl s 84 -14.005131 3 Cl s
52 -12.729674 2 C pz 122 -3.925472 4 Cl pz
120 -3.309594 4 Cl px 87 -2.944137 3 Cl pz
85 2.748581 3 Cl px 49 -2.367685 2 C s
50 -1.757714 2 C px 103 -1.231688 4 Cl s
Vector 51 Occ=0.000000D+00 E= 4.745387D-01
MO Center= -1.9D+00, -7.5D-01, 4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.963774 1 S s 21 2.654911 1 S pz
25 -2.639005 1 S pz 49 -2.274023 2 C s
136 -1.229351 5 H s 19 -0.889741 1 S px
23 0.808062 1 S px 84 0.742093 3 Cl s
6 -0.730867 1 S s 18 -0.696042 1 S pz
Vector 52 Occ=0.000000D+00 E= 5.006838D-01
MO Center= -1.8D+00, -5.7D-01, 9.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.228808 2 C s 20 2.035567 1 S py
22 -1.999484 1 S s 19 -1.783190 1 S px
24 -1.420195 1 S py 23 0.798429 1 S px
17 -0.784346 1 S py 84 -0.687397 3 Cl s
136 0.634803 5 H s 16 0.611716 1 S px
Vector 53 Occ=0.000000D+00 E= 5.065875D-01
MO Center= -1.2D+00, -6.6D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.533571 1 S s 49 -8.305094 2 C s
50 3.199424 2 C px 136 -2.512235 5 H s
19 2.289749 1 S px 25 -2.088815 1 S pz
20 1.882593 1 S py 51 1.844968 2 C py
84 1.286591 3 Cl s 135 -1.021416 5 H s
Vector 54 Occ=0.000000D+00 E= 5.251794D-01
MO Center= -1.3D-01, -1.5D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.541046 1 S s 50 2.339441 2 C px
84 -1.712034 3 Cl s 136 -1.292299 5 H s
87 -1.250460 3 Cl pz 19 1.220222 1 S px
135 1.132359 5 H s 118 1.106158 4 Cl pz
51 1.054979 2 C py 25 -0.894462 1 S pz
Vector 55 Occ=0.000000D+00 E= 5.710803D-01
MO Center= -1.2D+00, -3.0D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.122950 4 Cl s 52 -4.310727 2 C pz
84 -3.384998 3 Cl s 49 -2.208398 2 C s
135 -1.227963 5 H s 22 1.030422 1 S s
120 -0.856574 4 Cl px 122 -0.795324 4 Cl pz
85 0.681214 3 Cl px 25 0.586618 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.866044D-01
MO Center= 8.1D-01, 1.6D-01, -7.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.255562 1 S s 45 -2.427885 2 C s
49 -2.164420 2 C s 19 1.392420 1 S px
83 1.343991 3 Cl pz 136 -1.312579 5 H s
118 -1.236031 4 Cl pz 81 -1.147387 3 Cl px
25 -1.048561 1 S pz 116 -1.026743 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.904628D-01
MO Center= -1.1D+00, -4.7D-01, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.266024 2 C s 84 -4.442129 3 Cl s
52 -2.996795 2 C pz 135 2.903065 5 H s
22 -2.332333 1 S s 21 2.088238 1 S pz
23 -1.053867 1 S px 19 0.852743 1 S px
134 -0.794606 5 H s 85 0.675036 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.135918D-01
MO Center= -5.1D-01, -2.2D-01, -9.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.559137 2 C s 84 -4.282711 3 Cl s
50 4.096721 2 C px 119 -3.440039 4 Cl s
22 2.960911 1 S s 135 2.507430 5 H s
21 1.860278 1 S pz 136 -1.457291 5 H s
51 1.194309 2 C py 122 1.164562 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.229216D-01
MO Center= 6.2D-01, 2.5D-01, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.034202 3 Cl s 119 -3.012293 4 Cl s
52 2.933380 2 C pz 83 1.761639 3 Cl pz
85 -1.430338 3 Cl px 22 1.238270 1 S s
118 1.029204 4 Cl pz 120 0.858381 4 Cl px
81 0.761038 3 Cl px 136 -0.735894 5 H s
Vector 60 Occ=0.000000D+00 E= 6.277019D-01
MO Center= 9.1D-01, 2.5D-01, 6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.751575 4 Cl pz 46 1.417312 2 C px
83 -1.070495 3 Cl pz 116 -1.001441 4 Cl px
120 0.913582 4 Cl px 136 0.899425 5 H s
122 -0.889215 4 Cl pz 81 -0.806298 3 Cl px
119 -0.756589 4 Cl s 6 0.696091 1 S s
Vector 61 Occ=0.000000D+00 E= 6.323394D-01
MO Center= 6.8D-01, 1.7D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.363023 3 Cl py 86 -1.022897 3 Cl py
117 -0.931023 4 Cl py 52 -0.775012 2 C pz
119 0.714517 4 Cl s 118 0.706086 4 Cl pz
121 0.703245 4 Cl py 83 0.582333 3 Cl pz
79 -0.577217 3 Cl py 122 -0.509249 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.414553D-01
MO Center= 7.3D-01, 3.8D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.795666 1 S s 50 2.218164 2 C px
84 -1.538404 3 Cl s 117 -1.508874 4 Cl py
119 -1.482514 4 Cl s 82 -1.163066 3 Cl py
121 0.884463 4 Cl py 20 0.762864 1 S py
114 0.720093 4 Cl py 86 0.611674 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.564763D-01
MO Center= 1.0D+00, 3.0D-01, 2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.742675 3 Cl s 119 -3.053446 4 Cl s
52 2.278386 2 C pz 48 2.225318 2 C pz
116 1.876188 4 Cl px 81 -1.673301 3 Cl px
118 1.066342 4 Cl pz 83 0.958768 3 Cl pz
103 -0.900317 4 Cl s 68 0.733188 3 Cl s
Vector 64 Occ=0.000000D+00 E= 6.756760D-01
MO Center= 2.7D-01, 1.1D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.220472 2 C s 22 -3.329188 1 S s
84 -3.161847 3 Cl s 119 -2.556489 4 Cl s
46 1.890988 2 C px 51 -1.167455 2 C py
83 -1.055815 3 Cl pz 23 -1.022041 1 S px
81 0.954316 3 Cl px 116 0.911946 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.849769D-01
MO Center= 3.8D-01, 1.9D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.862369 3 Cl py 117 -0.844696 4 Cl py
48 -0.581469 2 C pz 86 -0.507435 3 Cl py
121 0.468740 4 Cl py 79 -0.441333 3 Cl py
114 0.436633 4 Cl py 93 -0.346155 3 Cl d -2
128 0.306703 4 Cl d -2 83 -0.303715 3 Cl pz
Vector 66 Occ=0.000000D+00 E= 7.067249D-01
MO Center= 4.5D-01, 8.0D-02, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.235916 2 C s 22 -5.771329 1 S s
119 -2.809108 4 Cl s 84 -1.794715 3 Cl s
136 1.422886 5 H s 51 -1.267498 2 C py
25 1.037251 1 S pz 23 -0.908332 1 S px
19 -0.773906 1 S px 21 -0.612289 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.264020D-01
MO Center= 7.2D-02, -1.8D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.141139 1 S s 50 1.396145 2 C px
119 -1.234787 4 Cl s 84 -1.208619 3 Cl s
19 1.022704 1 S px 136 -0.983932 5 H s
51 0.936545 2 C py 46 0.760535 2 C px
135 0.736900 5 H s 117 0.668562 4 Cl py
Vector 68 Occ=0.000000D+00 E= 7.304386D-01
MO Center= 8.0D-01, 2.0D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.236532 1 S s 49 -1.704853 2 C s
136 -0.737810 5 H s 82 0.717492 3 Cl py
52 -0.617881 2 C pz 50 0.538295 2 C px
117 -0.531678 4 Cl py 129 0.507010 4 Cl d -1
21 0.499854 1 S pz 51 0.489814 2 C py
Vector 69 Occ=0.000000D+00 E= 7.428971D-01
MO Center= 5.6D-01, 2.3D-01, 4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.054039 3 Cl s 119 -3.192217 4 Cl s
52 2.271777 2 C pz 48 1.838838 2 C pz
49 -1.431446 2 C s 22 1.167560 1 S s
83 1.015870 3 Cl pz 118 0.816794 4 Cl pz
87 0.688472 3 Cl pz 68 0.604290 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.631599D-01
MO Center= 1.5D-01, 1.4D-01, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.899774 2 C s 51 -1.349499 2 C py
45 -1.047401 2 C s 47 0.981939 2 C py
43 -0.702395 2 C py 84 -0.680889 3 Cl s
136 -0.630955 5 H s 23 -0.582818 1 S px
50 0.546139 2 C px 19 0.526210 1 S px
Vector 71 Occ=0.000000D+00 E= 7.973644D-01
MO Center= -1.3D+00, -5.0D-01, -3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.548748 1 S s 135 -2.092897 5 H s
136 2.095661 5 H s 49 -1.884088 2 C s
22 -1.523156 1 S s 5 -1.462604 1 S s
21 -0.939642 1 S pz 25 0.921542 1 S pz
84 0.716451 3 Cl s 46 0.698783 2 C px
Vector 72 Occ=0.000000D+00 E= 8.433912D-01
MO Center= 1.5D-01, 1.8D-02, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.328404 3 Cl s 119 -1.425904 4 Cl s
52 1.306889 2 C pz 21 -1.118669 1 S pz
48 1.068539 2 C pz 83 0.983537 3 Cl pz
85 -0.872406 3 Cl px 118 0.854576 4 Cl pz
120 0.832606 4 Cl px 116 -0.693759 4 Cl px
Vector 73 Occ=0.000000D+00 E= 9.133024D-01
MO Center= -5.7D-01, -1.1D-01, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.263403 3 Cl s 52 2.666056 2 C pz
6 -1.976313 1 S s 119 -1.728767 4 Cl s
50 -1.376973 2 C px 25 -1.269309 1 S pz
134 1.112096 5 H s 87 1.054569 3 Cl pz
136 -1.030652 5 H s 45 -1.014066 2 C s
Vector 74 Occ=0.000000D+00 E= 9.388146D-01
MO Center= 2.3D-01, 3.1D-01, 5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.633940 4 Cl s 22 -4.385317 1 S s
50 -3.275705 2 C px 45 -3.112506 2 C s
23 -1.552789 1 S px 52 -1.526717 2 C pz
24 -1.137093 1 S py 122 -1.087790 4 Cl pz
118 -1.010754 4 Cl pz 48 -0.900313 2 C pz
Vector 75 Occ=0.000000D+00 E= 9.638253D-01
MO Center= 2.2D-02, 2.3D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.543998 2 C s 84 -3.566761 3 Cl s
119 -2.005646 4 Cl s 47 -1.483604 2 C py
46 1.313403 2 C px 45 1.058802 2 C s
51 1.000151 2 C py 50 0.720687 2 C px
136 0.716398 5 H s 22 -0.682563 1 S s
Vector 76 Occ=0.000000D+00 E= 9.678965D-01
MO Center= -6.1D-01, -2.3D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.797842 4 Cl s 6 3.648152 1 S s
84 2.755152 3 Cl s 52 2.319067 2 C pz
46 1.916181 2 C px 22 -1.626383 1 S s
134 -1.373033 5 H s 5 -1.355524 1 S s
21 -1.081528 1 S pz 136 1.006648 5 H s
Vector 77 Occ=0.000000D+00 E= 1.015564D+00
MO Center= -1.1D+00, -3.7D-01, -2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.066723 1 S s 6 3.028276 1 S s
84 -2.829579 3 Cl s 50 2.281963 2 C px
48 -1.544606 2 C pz 46 1.167948 2 C px
19 1.073549 1 S px 5 -0.916966 1 S s
47 0.813333 2 C py 51 0.795438 2 C py
Vector 78 Occ=0.000000D+00 E= 1.040681D+00
MO Center= -1.5D+00, -5.2D-01, -5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.313719 2 C s 22 -3.502004 1 S s
50 -1.218560 2 C px 45 -1.158227 2 C s
141 -1.087438 5 H py 51 -0.719262 2 C py
119 -0.689077 4 Cl s 41 0.684335 2 C s
23 -0.674598 1 S px 32 -0.660431 1 S d -1
Vector 79 Occ=0.000000D+00 E= 1.059554D+00
MO Center= -5.1D-02, 2.2D-01, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.158590 4 Cl s 48 3.060954 2 C pz
52 -2.708456 2 C pz 6 2.138417 1 S s
46 2.096790 2 C px 103 -2.019843 4 Cl s
22 -1.885537 1 S s 84 -1.793083 3 Cl s
50 -1.356581 2 C px 68 1.154022 3 Cl s
Vector 80 Occ=0.000000D+00 E= 1.062198D+00
MO Center= -6.4D-03, 2.7D-01, 4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.984047 2 C px 84 2.748367 3 Cl s
50 -2.592575 2 C px 22 -2.315346 1 S s
68 -1.666370 3 Cl s 48 -1.567517 2 C pz
52 1.336386 2 C pz 47 1.242550 2 C py
51 -0.990507 2 C py 16 0.957304 1 S px
Vector 81 Occ=0.000000D+00 E= 1.083544D+00
MO Center= -7.3D-02, -3.1D-01, 1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.281723 2 C s 22 -4.855075 1 S s
45 -3.380469 2 C s 6 2.363889 1 S s
119 -2.073366 4 Cl s 41 1.648319 2 C s
23 -1.542348 1 S px 47 1.394862 2 C py
51 -1.187572 2 C py 84 -0.988399 3 Cl s
Vector 82 Occ=0.000000D+00 E= 1.104885D+00
MO Center= -1.3D+00, -5.3D-01, -5.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.319316 2 C s 84 -3.923785 3 Cl s
6 -3.126052 1 S s 22 -2.336546 1 S s
45 2.196550 2 C s 19 -1.489987 1 S px
52 -1.425689 2 C pz 135 1.026829 5 H s
5 1.013312 1 S s 140 0.973772 5 H px
Vector 83 Occ=0.000000D+00 E= 1.267536D+00
MO Center= 8.6D-02, 5.1D-02, 6.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.965137 4 Cl s 22 -1.131110 1 S s
102 0.995911 4 Cl s 62 -0.933257 2 C d 2
84 0.933178 3 Cl s 49 -0.858754 2 C s
50 -0.829029 2 C px 103 -0.817530 4 Cl s
67 0.682662 3 Cl s 58 0.635100 2 C d -2
Vector 84 Occ=0.000000D+00 E= 1.287750D+00
MO Center= 1.0D-01, 3.0D-02, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.249513 3 Cl s 119 -1.658870 4 Cl s
52 1.355302 2 C pz 59 -1.187813 2 C d -1
67 0.765707 3 Cl s 48 0.741804 2 C pz
22 -0.653810 1 S s 87 0.635371 3 Cl pz
68 -0.608718 3 Cl s 94 -0.416996 3 Cl d -1
Vector 85 Occ=0.000000D+00 E= 1.332762D+00
MO Center= 5.5D-02, -9.8D-03, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.940096 1 S s 46 2.930302 2 C px
22 -2.815114 1 S s 103 -2.361964 4 Cl s
119 2.346695 4 Cl s 50 -1.789799 2 C px
102 1.522267 4 Cl s 68 -1.504711 3 Cl s
45 -1.451582 2 C s 84 1.187245 3 Cl s
Vector 86 Occ=0.000000D+00 E= 1.387632D+00
MO Center= 7.5D-01, 2.3D-01, -4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.366852 3 Cl s 84 -4.337175 3 Cl s
119 3.488593 4 Cl s 103 -3.359292 4 Cl s
48 3.056874 2 C pz 52 -2.839126 2 C pz
67 -2.201818 3 Cl s 102 1.666989 4 Cl s
87 -1.480988 3 Cl pz 83 1.437128 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.491018D+00
MO Center= 3.0D-01, 1.9D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.392986 2 C s 49 -4.890654 2 C s
103 -4.592452 4 Cl s 119 2.754708 4 Cl s
6 -2.090085 1 S s 84 1.880523 3 Cl s
48 1.766291 2 C pz 118 1.668861 4 Cl pz
68 -1.601753 3 Cl s 102 1.484283 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.505485D+00
MO Center= -1.0D+00, -3.6D-01, -6.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.679395 1 S s 142 -2.108859 5 H pz
135 -2.015420 5 H s 18 -1.988827 1 S pz
134 -1.749503 5 H s 45 -1.684179 2 C s
68 1.683972 3 Cl s 48 1.523325 2 C pz
22 -1.282274 1 S s 103 -1.183208 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.526399D+00
MO Center= -6.2D-02, 1.4D-01, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.757949 3 Cl s 46 2.633063 2 C px
60 2.132609 2 C d 0 16 1.509800 1 S px
103 -1.473833 4 Cl s 45 1.431831 2 C s
134 1.086307 5 H s 50 -0.997781 2 C px
33 -0.992395 1 S d 0 22 -0.969158 1 S s
Vector 90 Occ=0.000000D+00 E= 1.549533D+00
MO Center= -6.5D-01, -1.5D-01, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.325549 2 C s 45 -3.771561 2 C s
68 2.628046 3 Cl s 84 -1.920390 3 Cl s
142 1.839414 5 H pz 134 1.814265 5 H s
18 1.800179 1 S pz 48 1.789324 2 C pz
61 -1.639402 2 C d 1 135 1.606684 5 H s
Vector 91 Occ=0.000000D+00 E= 1.895954D+00
MO Center= -1.6D+00, -6.4D-01, 9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.871701 1 S py 14 -1.630286 1 S py
20 -1.155147 1 S py 16 -0.861924 1 S px
13 0.784822 1 S px 119 0.587482 4 Cl s
19 0.562846 1 S px 50 -0.513984 2 C px
24 0.485791 1 S py 22 -0.446408 1 S s
Vector 92 Occ=0.000000D+00 E= 2.022094D+00
MO Center= -1.5D+00, -6.1D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.408503 1 S pz 6 -1.972867 1 S s
15 -1.829278 1 S pz 134 1.818631 5 H s
21 -1.232244 1 S pz 84 0.928216 3 Cl s
45 0.891335 2 C s 142 0.888539 5 H pz
33 -0.736006 1 S d 0 49 -0.713647 2 C s
Vector 93 Occ=0.000000D+00 E= 2.149443D+00
MO Center= -1.5D+00, -6.0D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.255739 1 S s 49 -3.603795 2 C s
16 -3.031067 1 S px 45 2.498851 2 C s
6 -2.206788 1 S s 50 2.164955 2 C px
46 -1.749265 2 C px 13 1.615284 1 S px
136 -1.523419 5 H s 17 -1.513881 1 S py
Vector 94 Occ=0.000000D+00 E= 2.387358D+00
MO Center= -1.2D+00, -5.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.863323 1 S d -1 119 -0.729037 4 Cl s
84 0.716205 3 Cl s 32 -0.635170 1 S d -1
52 0.630728 2 C pz 29 0.515870 1 S d 1
111 -0.510327 4 Cl py 114 0.511612 4 Cl py
34 -0.381377 1 S d 1 79 -0.381525 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.401124D+00
MO Center= -1.3D+00, -5.2D-01, 2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.849687 1 S s 28 -0.781163 1 S d 0
33 0.782743 1 S d 0 134 -0.778788 5 H s
49 0.511622 2 C s 45 -0.493937 2 C s
110 -0.473349 4 Cl px 21 -0.448899 1 S pz
26 -0.423496 1 S d -2 113 0.423548 4 Cl px
Vector 96 Occ=0.000000D+00 E= 2.442726D+00
MO Center= -1.1D+00, -4.6D-01, 3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.834203 2 C s 30 0.810454 1 S d 2
35 -0.688232 1 S d 2 79 -0.682555 3 Cl py
76 0.640457 3 Cl py 114 -0.546272 4 Cl py
26 -0.531718 1 S d -2 111 0.519461 4 Cl py
82 0.424603 3 Cl py 31 0.410647 1 S d -2
Vector 97 Occ=0.000000D+00 E= 2.460025D+00
MO Center= 3.3D-01, 1.0D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.307125 3 Cl py 76 1.237871 3 Cl py
114 -1.222892 4 Cl py 111 1.160858 4 Cl py
82 0.709034 3 Cl py 117 0.674910 4 Cl py
22 -0.597133 1 S s 70 -0.492305 3 Cl py
105 -0.462139 4 Cl py 49 0.376642 2 C s
Vector 98 Occ=0.000000D+00 E= 2.469512D+00
MO Center= 2.8D-01, 7.1D-02, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.106929 3 Cl px 75 1.055332 3 Cl px
113 0.992139 4 Cl px 110 -0.952840 4 Cl px
81 0.814592 3 Cl px 115 -0.760005 4 Cl pz
112 0.679366 4 Cl pz 116 -0.678484 4 Cl px
84 -0.644136 3 Cl s 80 -0.598661 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.487840D+00
MO Center= 4.1D-01, 1.0D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.295181 4 Cl py 111 1.196198 4 Cl py
79 1.120987 3 Cl py 76 -1.032793 3 Cl py
117 0.729765 4 Cl py 84 0.667340 3 Cl s
82 -0.641519 3 Cl py 78 -0.493165 3 Cl px
27 0.475958 1 S d -1 52 0.473530 2 C pz
Vector 100 Occ=0.000000D+00 E= 2.522310D+00
MO Center= 4.4D-01, 1.3D-01, -9.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.166157 5 H s 113 -1.146856 4 Cl px
49 1.129812 2 C s 78 -1.129323 3 Cl px
75 0.981080 3 Cl px 110 0.980731 4 Cl px
33 0.729637 1 S d 0 77 0.673483 3 Cl pz
80 -0.672018 3 Cl pz 16 -0.660356 1 S px
Vector 101 Occ=0.000000D+00 E= 2.540205D+00
MO Center= 4.1D-01, 6.8D-02, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.650517 3 Cl s 52 1.420101 2 C pz
80 -1.231169 3 Cl pz 115 -1.235024 4 Cl pz
119 -1.048848 4 Cl s 49 -0.966985 2 C s
112 0.968659 4 Cl pz 77 0.953732 3 Cl pz
22 0.657182 1 S s 61 0.627341 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.553782D+00
MO Center= -4.0D-01, -1.9D-01, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.429989 5 H s 16 1.158692 1 S px
45 -1.147409 2 C s 46 0.990516 2 C px
33 -0.933878 1 S d 0 6 0.762132 1 S s
18 0.705200 1 S pz 50 -0.706885 2 C px
31 0.701306 1 S d -2 17 0.661580 1 S py
Vector 103 Occ=0.000000D+00 E= 2.600327D+00
MO Center= 7.5D-01, 2.7D-01, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.796975 4 Cl s 88 -0.687081 3 Cl d -2
89 -0.604970 3 Cl d -1 52 -0.586119 2 C pz
114 0.485006 4 Cl py 22 -0.472137 1 S s
93 0.448172 3 Cl d -2 111 -0.424874 4 Cl py
124 -0.412618 4 Cl d -1 94 0.386587 3 Cl d -1
Vector 104 Occ=0.000000D+00 E= 2.601147D+00
MO Center= 8.6D-01, 2.3D-01, 6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.787927 1 S s 49 -0.897262 2 C s
50 0.882833 2 C px 123 0.622312 4 Cl d -2
84 -0.508807 3 Cl s 127 -0.470927 4 Cl d 2
45 0.455507 2 C s 124 -0.441902 4 Cl d -1
16 -0.412163 1 S px 92 -0.411538 3 Cl d 2
Vector 105 Occ=0.000000D+00 E= 2.616250D+00
MO Center= 2.5D-01, 1.3D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.963636 2 C s 84 -1.427661 3 Cl s
22 -1.299464 1 S s 52 -0.789393 2 C pz
18 0.758795 1 S pz 127 -0.653430 4 Cl d 2
80 0.633995 3 Cl pz 6 -0.587806 1 S s
61 -0.524716 2 C d 1 115 0.479568 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.634782D+00
MO Center= 6.1D-01, 1.9D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.722502 4 Cl s 49 1.612022 2 C s
22 -1.139554 1 S s 52 1.114161 2 C pz
115 -0.830218 4 Cl pz 92 -0.725295 3 Cl d 2
84 0.713579 3 Cl s 78 0.633092 3 Cl px
112 0.616174 4 Cl pz 134 -0.603049 5 H s
Vector 107 Occ=0.000000D+00 E= 2.663294D+00
MO Center= 2.0D-01, -1.5D-02, 2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.963318 3 Cl s 49 -1.558037 2 C s
52 1.359138 2 C pz 22 1.172156 1 S s
119 -0.932613 4 Cl s 134 0.891800 5 H s
48 -0.809776 2 C pz 25 -0.733750 1 S pz
18 0.714143 1 S pz 113 -0.713704 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.695773D+00
MO Center= 7.6D-01, 2.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.085215 2 C s 119 -1.881426 4 Cl s
84 -1.449911 3 Cl s 45 -0.889270 2 C s
80 0.752720 3 Cl pz 50 0.739722 2 C px
16 0.711395 1 S px 6 0.665810 1 S s
22 -0.613885 1 S s 113 -0.591562 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.700384D+00
MO Center= 7.1D-01, 2.3D-01, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.260171 2 C s 84 -1.671086 3 Cl s
119 -1.114525 4 Cl s 6 0.942489 1 S s
45 -0.876130 2 C s 50 0.784781 2 C px
16 0.651346 1 S px 115 -0.538688 4 Cl pz
123 0.527318 4 Cl d -2 124 0.448932 4 Cl d -1
Vector 110 Occ=0.000000D+00 E= 2.736607D+00
MO Center= 6.4D-01, 2.2D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.865593 2 C s 22 -1.301227 1 S s
134 -0.932191 5 H s 89 -0.705818 3 Cl d -1
124 0.628418 4 Cl d -1 94 0.609061 3 Cl d -1
47 -0.574485 2 C py 119 -0.532715 4 Cl s
129 -0.533918 4 Cl d -1 6 0.504382 1 S s
Vector 111 Occ=0.000000D+00 E= 2.766478D+00
MO Center= 7.2D-01, 2.0D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.203351 3 Cl s 134 1.081103 5 H s
18 0.964022 1 S pz 119 -0.893587 4 Cl s
52 0.836011 2 C pz 6 -0.818049 1 S s
125 0.791231 4 Cl d 0 130 -0.756198 4 Cl d 0
90 -0.687393 3 Cl d 0 95 0.659388 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.806235D+00
MO Center= -1.2D+00, -5.1D-01, -8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.245561 5 H s 119 1.677214 4 Cl s
6 -1.599634 1 S s 49 -1.453826 2 C s
133 -1.449761 5 H s 135 -1.236872 5 H s
18 1.182757 1 S pz 142 0.999055 5 H pz
50 -0.720162 2 C px 52 -0.688871 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.869289D+00
MO Center= 2.7D-01, 1.3D-01, 3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.843369 1 S s 46 2.174900 2 C px
45 -1.984728 2 C s 16 1.517832 1 S px
47 1.082878 2 C py 22 -0.771427 1 S s
17 0.657688 1 S py 13 -0.652261 1 S px
113 -0.617606 4 Cl px 19 0.583580 1 S px
Vector 114 Occ=0.000000D+00 E= 2.920507D+00
MO Center= 3.7D-01, 2.0D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.638251 2 C pz 103 -1.792641 4 Cl s
68 1.745622 3 Cl s 84 0.966527 3 Cl s
115 0.884545 4 Cl pz 80 0.856260 3 Cl pz
6 0.822007 1 S s 18 -0.815369 1 S pz
134 -0.721915 5 H s 96 0.709034 3 Cl d 1
Vector 115 Occ=0.000000D+00 E= 3.014588D+00
MO Center= 9.7D-02, 1.4D-01, -5.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.870249 2 C s 43 1.276302 2 C py
39 -1.034141 2 C py 68 -0.977052 3 Cl s
46 0.927228 2 C px 103 -0.907113 4 Cl s
47 -0.842115 2 C py 49 -0.707123 2 C s
51 0.665604 2 C py 42 -0.602514 2 C px
Vector 116 Occ=0.000000D+00 E= 3.115338D+00
MO Center= 2.4D-01, 2.1D-01, -2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.117347 2 C s 49 -2.152306 2 C s
68 -2.025878 3 Cl s 103 -2.004373 4 Cl s
6 -1.614635 1 S s 22 1.401098 1 S s
16 -1.360615 1 S px 80 -1.364067 3 Cl pz
115 1.269402 4 Cl pz 43 -0.999697 2 C py
Vector 117 Occ=0.000000D+00 E= 3.457474D+00
MO Center= -6.4D-02, 1.1D-01, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.061324 2 C px 68 -1.897130 3 Cl s
45 1.444626 2 C s 49 -1.395314 2 C s
80 -1.378393 3 Cl pz 38 -1.218148 2 C px
103 -1.217307 4 Cl s 16 1.059647 1 S px
60 1.030559 2 C d 0 6 0.973208 1 S s
Vector 118 Occ=0.000000D+00 E= 3.534105D+00
MO Center= 7.4D-02, 1.6D-01, 6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.252256 2 C pz 103 -2.161453 4 Cl s
68 1.652264 3 Cl s 115 1.560586 4 Cl pz
40 -1.308675 2 C pz 48 1.270873 2 C pz
61 -1.239910 2 C d 1 80 1.195671 3 Cl pz
113 0.981449 4 Cl px 119 0.845053 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.591396D+00
MO Center= -5.8D-02, 1.3D-01, -3.6D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.894022 2 C d -1 59 -0.655134 2 C d -1
48 0.556626 2 C pz 57 -0.506842 2 C d 2
119 -0.461817 4 Cl s 53 0.413602 2 C d -2
62 0.360827 2 C d 2 52 0.351050 2 C pz
103 -0.342095 4 Cl s 56 0.337624 2 C d 1
Vector 120 Occ=0.000000D+00 E= 3.599163D+00
MO Center= -3.4D-02, 1.4D-01, 9.5D-03, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.359097 2 C s 57 -0.928059 2 C d 2
22 -0.852000 1 S s 62 0.605572 2 C d 2
54 -0.553264 2 C d -1 84 -0.473678 3 Cl s
6 0.417981 1 S s 59 0.416368 2 C d -1
45 -0.396543 2 C s 46 0.386201 2 C px
Vector 121 Occ=0.000000D+00 E= 3.612436D+00
MO Center= -3.7D-02, 1.4D-01, -3.4D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.885476 2 C s 22 -1.322088 1 S s
53 -0.986690 2 C d -2 58 0.749499 2 C d -2
46 -0.624369 2 C px 68 0.603169 3 Cl s
6 -0.527453 1 S s 80 0.463703 3 Cl pz
55 -0.389257 2 C d 0 51 -0.354987 2 C py
Vector 122 Occ=0.000000D+00 E= 3.815137D+00
MO Center= -8.4D-03, 2.0D-01, -1.1D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.214026 2 C d 0 55 -1.085466 2 C d 0
22 -0.873912 1 S s 6 0.806804 1 S s
45 -0.724457 2 C s 62 -0.580726 2 C d 2
46 0.522430 2 C px 49 0.523280 2 C s
58 -0.516730 2 C d -2 16 0.415866 1 S px
Vector 123 Occ=0.000000D+00 E= 3.815383D+00
MO Center= -1.9D-01, 7.8D-02, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.050081 2 C d 1 61 -0.981824 2 C d 1
49 0.825677 2 C s 18 0.708576 1 S pz
84 -0.566520 3 Cl s 59 0.431257 2 C d -1
44 -0.406835 2 C pz 54 -0.375718 2 C d -1
45 -0.322628 2 C s 102 -0.323655 4 Cl s
Vector 124 Occ=0.000000D+00 E= 3.918033D+00
MO Center= -1.8D+00, -7.5D-01, -1.2D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.079449 5 H py 84 1.062147 3 Cl s
119 -0.888452 4 Cl s 52 0.846349 2 C pz
141 0.702208 5 H py 137 0.611172 5 H px
140 -0.412427 5 H px 49 -0.371073 2 C s
22 0.278660 1 S s 20 -0.219878 1 S py
Vector 125 Occ=0.000000D+00 E= 3.998790D+00
MO Center= -1.8D+00, -7.3D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.391254 1 S s 142 -1.008322 5 H pz
139 0.964883 5 H pz 135 -0.765033 5 H s
137 -0.709927 5 H px 18 -0.671856 1 S pz
22 -0.561294 1 S s 136 0.532228 5 H s
21 -0.474612 1 S pz 134 -0.441106 5 H s
Vector 126 Occ=0.000000D+00 E= 4.108123D+00
MO Center= -1.6D+00, -6.5D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.943981 2 C s 119 -1.204879 4 Cl s
135 1.088419 5 H s 6 -1.021087 1 S s
142 0.996494 5 H pz 139 -0.850720 5 H pz
137 -0.790481 5 H px 84 -0.675436 3 Cl s
140 0.655721 5 H px 61 0.474534 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.264254D+00
MO Center= -1.6D+00, -6.4D-01, 8.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015016 1 S s 3 -2.560746 1 S s
5 -1.871545 1 S s 6 0.871872 1 S s
50 0.568290 2 C px 2 0.456307 1 S s
49 -0.450783 2 C s 134 0.450441 5 H s
18 0.447458 1 S pz 136 0.322882 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011699D+01
MO Center= 8.4D-01, 2.7D-01, -3.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.263565 3 Cl s 101 2.239204 4 Cl s
49 2.071280 2 C s 65 -1.903982 3 Cl s
100 -1.883804 4 Cl s 84 -1.708074 3 Cl s
119 -1.525661 4 Cl s 67 -1.475182 3 Cl s
102 -1.459022 4 Cl s 68 1.379435 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.016726D+01
MO Center= 8.5D-01, 2.8D-01, 9.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.273816 4 Cl s 66 2.250401 3 Cl s
100 1.907564 4 Cl s 65 -1.887645 3 Cl s
84 -1.818044 3 Cl s 119 1.813340 4 Cl s
102 1.466355 4 Cl s 67 -1.451122 3 Cl s
52 -1.273391 2 C pz 103 -1.259107 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767362D+01
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.243253 1 S py 8 -1.095572 1 S py
14 -0.855711 1 S py 10 -0.589431 1 S px
17 0.540871 1 S py 7 0.519456 1 S px
13 0.404595 1 S px 20 -0.307922 1 S py
16 -0.246744 1 S px 19 0.150798 1 S px
Vector 131 Occ=0.000000D+00 E= 1.782796D+01
MO Center= -1.6D+00, -6.5D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.385777 1 S pz 9 -1.208084 1 S pz
15 -1.027909 1 S pz 18 0.967016 1 S pz
6 -0.468361 1 S s 134 0.398181 5 H s
21 -0.335144 1 S pz 142 0.224842 5 H pz
22 -0.217389 1 S s 25 0.217172 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.797096D+01
MO Center= -1.6D+00, -6.4D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.579715 1 S s 10 -1.268271 1 S px
49 -1.241709 2 C s 7 1.093352 1 S px
16 -1.082895 1 S px 13 1.017587 1 S px
45 0.969359 2 C s 6 -0.914340 1 S s
11 -0.603032 1 S py 50 0.596793 2 C px
Vector 133 Occ=0.000000D+00 E= 2.369862D+01
MO Center= -3.8D-02, 1.6D-01, 1.9D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174743 2 C s 36 2.020493 2 C s
49 1.129669 2 C s 22 -0.843637 1 S s
45 -0.705286 2 C s 41 0.551830 2 C s
23 -0.275124 1 S px 50 -0.249250 2 C px
51 -0.180836 2 C py 74 0.176223 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609797D+01
MO Center= 8.5D-01, 2.7D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.486207 3 Cl py 70 2.460335 3 Cl py
108 2.308255 4 Cl py 105 2.284179 4 Cl py
76 -1.743507 3 Cl py 111 -1.618353 4 Cl py
79 0.903732 3 Cl py 114 0.838044 4 Cl py
72 -0.465615 3 Cl px 69 -0.460757 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.613219D+01
MO Center= 8.5D-01, 2.7D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.848079 4 Cl py 105 1.829414 4 Cl py
73 -1.635007 3 Cl py 70 -1.618538 3 Cl py
107 -1.537428 4 Cl px 104 -1.521868 4 Cl px
72 1.474417 3 Cl px 69 1.459532 3 Cl px
111 -1.299801 4 Cl py 76 1.150285 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621893D+01
MO Center= 8.4D-01, 2.7D-01, 4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.681211 4 Cl py 105 -1.665564 4 Cl py
73 1.636826 3 Cl py 70 1.621634 3 Cl py
109 1.320555 4 Cl pz 106 1.308616 4 Cl pz
107 -1.276011 4 Cl px 104 -1.263908 4 Cl px
72 1.240303 3 Cl px 69 1.228605 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633215D+01
MO Center= 8.6D-01, 2.8D-01, -9.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.237462 3 Cl px 69 2.219216 3 Cl px
107 2.079487 4 Cl px 104 2.062524 4 Cl px
75 -1.601444 3 Cl px 110 -1.488685 4 Cl px
109 -1.099112 4 Cl pz 106 -1.089853 4 Cl pz
74 1.082411 3 Cl pz 71 1.073282 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710393D+01
MO Center= 8.2D-01, 2.7D-01, 3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.975584 3 Cl pz 74 1.976782 3 Cl pz
106 1.977198 4 Cl pz 109 1.978475 4 Cl pz
104 1.540961 4 Cl px 107 1.542321 4 Cl px
77 -1.517113 3 Cl pz 112 -1.517538 4 Cl pz
69 -1.410978 3 Cl px 72 -1.412187 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.750364D+01
MO Center= 8.3D-01, 2.7D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.313415 3 Cl pz 74 2.307895 3 Cl pz
106 -2.195286 4 Cl pz 109 -2.190148 4 Cl pz
49 2.057832 2 C s 77 -1.803965 3 Cl pz
112 1.710352 4 Cl pz 45 -1.698247 2 C s
80 1.309838 3 Cl pz 115 -1.232084 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895615D+02
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880594 1 S s 1 -1.538777 1 S s
3 -1.365049 1 S s 4 0.911198 1 S s
5 -0.411572 1 S s 6 0.200212 1 S s
50 0.121903 2 C px 49 -0.096895 2 C s
18 0.093428 1 S pz 134 0.091488 5 H s
Vector 141 Occ=0.000000D+00 E= 2.162239D+02
MO Center= 8.4D-01, 2.7D-01, -2.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.361110 3 Cl s 99 1.351635 4 Cl s
63 -1.094516 3 Cl s 98 -1.086909 4 Cl s
65 -1.032565 3 Cl s 100 -1.025291 4 Cl s
66 0.706068 3 Cl s 101 0.700979 4 Cl s
49 0.489110 2 C s 84 -0.402190 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162723D+02
MO Center= 8.4D-01, 2.7D-01, -5.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.361476 4 Cl s 64 1.352038 3 Cl s
98 1.094596 4 Cl s 63 -1.086996 3 Cl s
100 1.034355 4 Cl s 65 -1.027268 3 Cl s
101 -0.709100 4 Cl s 66 0.704345 3 Cl s
84 -0.431331 3 Cl s 119 0.428273 4 Cl s
center of mass
--------------
x = 0.08099253 y = -0.00925579 z = 0.01690047
moments of inertia (a.u.)
------------------
637.880056348166 -181.491853153883 2.478521526315
-181.491853153883 1057.002209061138 10.045439214233
2.478521526315 10.045439214233 558.092745496677
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.020049 -0.695915 -0.695915 1.371781
1 0 1 0 0.058587 0.907968 0.907968 -1.757349
1 0 0 1 -0.303162 -0.084642 -0.084642 -0.133877
2 2 0 0 -41.919595 -145.024697 -145.024697 248.129799
2 1 1 0 -0.927670 -46.663098 -46.663098 92.398525
2 1 0 1 1.473120 -0.557091 -0.557091 2.587301
2 0 2 0 -41.125273 -38.331164 -38.331164 35.537055
2 0 1 1 0.671448 1.997717 1.997717 -3.323986
2 0 0 2 -40.653481 -159.844288 -159.844288 279.035095
Line search:
step= 1.00 grad=-2.3D-03 hess=-1.6D-04 energy= -1357.234465 mode=negative
new step= 2.00 predicted energy= -1357.237277
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.60985679 -0.65524853 0.10303664
2 C 6.0000 -0.05195073 0.18764375 0.00306244
3 Cl 17.0000 0.81594439 0.27475382 -1.51218085
4 Cl 17.0000 0.87680841 0.25034516 1.47903451
5 H 1.0000 -1.81120703 -0.75962771 -1.21092696
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 250.0226863212
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.6935299029 -2.2507751770 -0.2030579989
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 184.1
Time prior to 1st pass: 184.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2364435363 -1.61D+03 1.61D-03 2.67D-03 185.4
d= 0,ls=0.0,diis 2 -1357.2371122861 -6.69D-04 3.16D-04 1.83D-04 186.7
d= 0,ls=0.0,diis 3 -1357.2371540503 -4.18D-05 2.74D-04 1.85D-04 188.0
d= 0,ls=0.0,diis 4 -1357.2371798824 -2.58D-05 3.17D-04 8.15D-06 189.3
d= 0,ls=0.0,diis 5 -1357.2371837695 -3.89D-06 1.65D-04 1.67D-06 190.7
d= 0,ls=0.0,diis 6 -1357.2371844164 -6.47D-07 1.86D-04 2.15D-07 192.0
d= 0,ls=0.0,diis 7 -1357.2371846553 -2.39D-07 5.47D-05 3.86D-08 193.3
d= 0,ls=0.0,diis 8 -1357.2371846805 -2.52D-08 1.74D-05 3.50D-09 194.7
d= 0,ls=0.0,diis 9 -1357.2371846832 -2.69D-09 5.82D-06 6.33D-10 196.1
Total DFT energy = -1357.237184683175
One electron energy = -2382.238958329570
Coulomb energy = 863.104256071239
Exchange-Corr. energy = -88.125168746001
Nuclear repulsion energy = 250.022686321157
Numeric. integr. density = 57.999998875447
Total iterative time = 12.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024973D+02
MO Center= 8.2D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024954D+02
MO Center= 8.8D-01, 2.5D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972986D+01
MO Center= -1.6D+00, -6.6D-01, 1.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410782 1 S s
Vector 4 Occ=2.000000D+00 E=-1.039980D+01
MO Center= -5.2D-02, 1.9D-01, 3.1D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564269 2 C s 37 0.464073 2 C s
Vector 5 Occ=2.000000D+00 E=-9.637936D+00
MO Center= 8.2D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615958 3 Cl s 65 0.496411 3 Cl s
64 -0.327305 3 Cl s 63 -0.121984 3 Cl s
67 0.050531 3 Cl s 84 0.029645 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.636073D+00
MO Center= 8.8D-01, 2.5D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615964 4 Cl s 100 0.496404 4 Cl s
99 -0.327304 4 Cl s 98 -0.121984 4 Cl s
102 0.050532 4 Cl s 119 0.028247 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.094071D+00
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598042 1 S s 3 0.515989 1 S s
2 -0.320418 1 S s 1 -0.119726 1 S s
5 0.046065 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362754D+00
MO Center= 8.2D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.079264 3 Cl pz 69 -0.600531 3 Cl px
74 0.292569 3 Cl pz 72 -0.162795 3 Cl px
70 -0.087968 3 Cl py 77 0.040254 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.360906D+00
MO Center= 8.8D-01, 2.5D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.051504 4 Cl pz 104 0.649759 4 Cl px
109 0.285043 4 Cl pz 107 0.176139 4 Cl px
105 0.072966 4 Cl py 112 0.039225 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.357190D+00
MO Center= 8.2D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.028154 3 Cl px 71 0.600086 3 Cl pz
70 0.343557 3 Cl py 72 0.278601 3 Cl px
74 0.162606 3 Cl pz 73 0.093095 3 Cl py
75 0.037108 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.356350D+00
MO Center= 8.2D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.187264 3 Cl py 69 -0.342128 3 Cl px
73 0.321696 3 Cl py 71 -0.093539 3 Cl pz
72 -0.092702 3 Cl px 76 0.042735 3 Cl py
74 -0.025343 3 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.355349D+00
MO Center= 8.8D-01, 2.5D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.008337 4 Cl px 106 -0.645252 4 Cl pz
105 0.319573 4 Cl py 107 0.273231 4 Cl px
109 -0.174844 4 Cl pz 108 0.086596 4 Cl py
110 0.036405 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.354472D+00
MO Center= 8.8D-01, 2.5D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.194959 4 Cl py 108 0.323781 4 Cl py
104 -0.309447 4 Cl px 106 0.108242 4 Cl pz
107 -0.083847 4 Cl px 111 0.043007 4 Cl py
109 0.029327 4 Cl pz
Vector 14 Occ=2.000000D+00 E=-6.015774D+00
MO Center= -1.6D+00, -6.6D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.509962 1 S pz 10 0.435711 1 S px
9 0.272796 1 S pz 7 0.233075 1 S px
11 0.228477 1 S py 8 0.122227 1 S py
15 0.040166 1 S pz 13 0.034933 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013496D+00
MO Center= -1.6D+00, -6.6D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.492137 1 S pz 10 0.450601 1 S px
9 -0.263456 1 S pz 7 0.241215 1 S px
11 0.238748 1 S py 8 0.127816 1 S py
15 -0.038078 1 S pz 13 0.035473 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009335D+00
MO Center= -1.6D+00, -6.6D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.627267 1 S py 8 0.336107 1 S py
10 -0.330663 1 S px 7 -0.177165 1 S px
14 0.046707 1 S py
Vector 17 Occ=2.000000D+00 E=-8.010393D-01
MO Center= 4.8D-01, 1.7D-01, -1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.355651 3 Cl s 102 0.353335 4 Cl s
68 0.319302 3 Cl s 103 0.318281 4 Cl s
41 0.243381 2 C s 66 -0.241171 3 Cl s
101 -0.239681 4 Cl s 5 0.135977 1 S s
65 -0.119533 3 Cl s 100 -0.118736 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.349771D-01
MO Center= 7.4D-01, 2.5D-01, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.435454 3 Cl s 102 -0.435368 4 Cl s
68 0.406857 3 Cl s 103 -0.404660 4 Cl s
66 -0.292239 3 Cl s 101 0.292122 4 Cl s
65 -0.145253 3 Cl s 100 0.145155 4 Cl s
44 -0.091054 2 C pz 84 -0.077275 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.603474D-01
MO Center= -1.1D+00, -4.4D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.560784 1 S s 6 0.362429 1 S s
4 -0.321214 1 S s 3 -0.173598 1 S s
67 -0.170990 3 Cl s 68 -0.168464 3 Cl s
102 -0.163811 4 Cl s 103 -0.164014 4 Cl s
66 0.113651 3 Cl s 101 0.109271 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.568438D-01
MO Center= -9.8D-03, -2.4D-02, -2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.334582 2 C s 45 0.311721 2 C s
103 -0.243913 4 Cl s 68 -0.222589 3 Cl s
102 -0.209217 4 Cl s 5 -0.192391 1 S s
67 -0.181733 3 Cl s 115 -0.168415 4 Cl pz
80 0.160160 3 Cl pz 6 -0.157777 1 S s
Vector 21 Occ=2.000000D+00 E=-3.422386D-01
MO Center= -2.4D-01, -9.9D-02, -4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.258921 3 Cl pz 18 -0.224712 1 S pz
71 -0.163205 3 Cl pz 113 0.156988 4 Cl px
134 0.153667 5 H s 78 -0.149164 3 Cl px
44 -0.148372 2 C pz 68 -0.148193 3 Cl s
6 -0.135706 1 S s 15 -0.129387 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.061705D-01
MO Center= 1.3D-01, 3.4D-02, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.322481 4 Cl pz 78 -0.217461 3 Cl px
106 -0.203793 4 Cl pz 16 0.200241 1 S px
118 0.162140 4 Cl pz 42 -0.156546 2 C px
112 0.150224 4 Cl pz 44 -0.141330 2 C pz
69 0.137713 3 Cl px 81 -0.119327 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.665728D-01
MO Center= 4.2D-01, 1.9D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.298101 3 Cl py 114 0.292444 4 Cl py
70 -0.183950 3 Cl py 105 -0.180446 4 Cl py
82 0.173149 3 Cl py 43 0.171782 2 C py
117 0.168428 4 Cl py 76 0.136906 3 Cl py
111 0.134218 4 Cl py 47 0.120667 2 C py
Vector 24 Occ=2.000000D+00 E=-2.561735D-01
MO Center= -6.9D-01, -3.1D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298932 1 S s 18 0.279945 1 S pz
80 0.247182 3 Cl pz 5 0.230836 1 S s
113 0.198851 4 Cl px 134 -0.190572 5 H s
15 0.164341 1 S pz 71 -0.154686 3 Cl pz
83 0.144000 3 Cl pz 4 -0.127780 1 S s
Vector 25 Occ=2.000000D+00 E=-2.058191D-01
MO Center= 8.0D-01, 2.4D-01, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.406899 4 Cl py 79 -0.358790 3 Cl py
117 0.272466 4 Cl py 105 -0.250435 4 Cl py
82 -0.241547 3 Cl py 70 0.220822 3 Cl py
111 0.190281 4 Cl py 76 -0.167970 3 Cl py
78 0.136309 3 Cl px 81 0.094099 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.996214D-01
MO Center= 2.9D-01, 4.9D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.375076 4 Cl px 116 0.264086 4 Cl px
104 -0.231186 4 Cl px 78 0.192221 3 Cl px
16 0.184028 1 S px 110 0.175813 4 Cl px
79 0.164717 3 Cl py 17 0.159519 1 S py
115 -0.158370 4 Cl pz 81 0.128230 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.898638D-01
MO Center= 5.5D-01, 1.6D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.370901 3 Cl px 81 0.273048 3 Cl px
115 0.249834 4 Cl pz 80 0.246015 3 Cl pz
69 -0.225199 3 Cl px 113 -0.195352 4 Cl px
83 0.176706 3 Cl pz 75 0.171233 3 Cl px
118 0.169959 4 Cl pz 106 -0.155651 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.528957D-01
MO Center= -1.1D+00, -4.1D-01, 6.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.414129 1 S py 16 -0.270754 1 S px
20 0.253753 1 S py 14 0.203457 1 S py
114 -0.192448 4 Cl py 79 -0.178837 3 Cl py
19 -0.161883 1 S px 117 -0.148669 4 Cl py
11 -0.140056 1 S py 82 -0.139279 3 Cl py
Vector 29 Occ=2.000000D+00 E= 8.434926D-03
MO Center= -2.2D-01, 4.3D-02, 1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.457524 2 C py 47 0.435740 2 C py
43 0.316061 2 C py 17 -0.244534 1 S py
20 -0.220931 1 S py 45 0.218587 2 C s
39 0.208916 2 C py 50 -0.202664 2 C px
24 -0.200773 1 S py 84 0.179441 3 Cl s
Vector 30 Occ=0.000000D+00 E= 1.243174D-01
MO Center= -2.6D+00, -9.5D-01, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.895371 2 C s 22 6.583545 1 S s
136 -4.777383 5 H s 84 2.121177 3 Cl s
25 -1.996421 1 S pz 119 1.897552 4 Cl s
23 1.079507 1 S px 51 0.891625 2 C py
85 -0.603346 3 Cl px 87 0.574915 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.584981D-01
MO Center= 2.7D-01, 1.5D-02, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.056775 1 S s 84 -4.102629 3 Cl s
50 3.553426 2 C px 119 -2.929696 4 Cl s
49 2.493116 2 C s 23 2.123999 1 S px
87 -1.876981 3 Cl pz 122 1.556582 4 Cl pz
24 1.402530 1 S py 52 -0.813656 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.653977D-01
MO Center= -6.7D-01, -2.7D-01, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.566701 4 Cl s 49 -2.951140 2 C s
122 -1.831224 4 Cl pz 52 -1.784805 2 C pz
84 -1.462488 3 Cl s 136 1.298016 5 H s
23 1.267967 1 S px 50 -0.955521 2 C px
120 -0.932660 4 Cl px 22 -0.925137 1 S s
Vector 33 Occ=0.000000D+00 E= 1.710262D-01
MO Center= 3.0D-02, -1.5D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.908950 2 C s 84 -4.908588 3 Cl s
52 -3.275747 2 C pz 119 2.415895 4 Cl s
87 -2.082149 3 Cl pz 23 -1.724610 1 S px
22 -1.640561 1 S s 136 -1.485868 5 H s
85 1.428519 3 Cl px 120 -0.840787 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.845714D-01
MO Center= -1.3D+00, -2.3D-01, 1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.453775 2 C s 22 -5.498869 1 S s
119 -3.670068 4 Cl s 52 3.572917 2 C pz
84 2.622901 3 Cl s 50 -2.096200 2 C px
25 -1.753791 1 S pz 120 1.522113 4 Cl px
24 -1.447144 1 S py 51 -1.162887 2 C py
Vector 35 Occ=0.000000D+00 E= 1.883881D-01
MO Center= -1.4D+00, -1.3D+00, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.979747 4 Cl s 24 -1.757914 1 S py
49 -1.687155 2 C s 52 -1.358193 2 C pz
25 1.078714 1 S pz 20 1.021096 1 S py
23 0.926765 1 S px 51 0.884289 2 C py
50 -0.832668 2 C px 122 -0.618473 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.129104D-01
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.330711 2 C s 22 -2.106820 1 S s
119 -0.951569 4 Cl s 85 -0.915779 3 Cl px
122 0.772351 4 Cl pz 87 -0.699627 3 Cl pz
136 0.691396 5 H s 120 -0.674641 4 Cl px
45 0.636491 2 C s 84 -0.606868 3 Cl s
Vector 37 Occ=0.000000D+00 E= 2.222761D-01
MO Center= 6.4D-01, 9.3D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.416891 1 S s 50 1.716859 2 C px
49 -1.701941 2 C s 86 -1.515585 3 Cl py
51 1.425730 2 C py 121 -1.383725 4 Cl py
136 -1.348444 5 H s 24 1.301054 1 S py
25 -1.061610 1 S pz 119 -1.005975 4 Cl s
Vector 38 Occ=0.000000D+00 E= 2.296578D-01
MO Center= -5.4D-01, -1.5D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.872472 1 S s 49 -6.863134 2 C s
50 5.776036 2 C px 136 -3.932560 5 H s
25 -3.034951 1 S pz 51 2.983919 2 C py
23 2.743227 1 S px 119 -2.650675 4 Cl s
84 -1.377039 3 Cl s 24 1.081390 1 S py
Vector 39 Occ=0.000000D+00 E= 2.314276D-01
MO Center= 7.3D-01, 2.5D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.005472 1 S s 121 1.395518 4 Cl py
86 -1.209307 3 Cl py 119 -1.165273 4 Cl s
49 -0.991188 2 C s 50 0.909418 2 C px
52 0.720040 2 C pz 117 -0.659241 4 Cl py
23 0.602938 1 S px 120 -0.550478 4 Cl px
Vector 40 Occ=0.000000D+00 E= 2.465277D-01
MO Center= -3.9D-01, -2.3D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.204708 1 S s 136 -5.470082 5 H s
50 2.758291 2 C px 25 -2.305461 1 S pz
49 -1.974490 2 C s 85 -1.914246 3 Cl px
87 -1.626940 3 Cl pz 51 1.402100 2 C py
52 1.368213 2 C pz 119 -1.123259 4 Cl s
Vector 41 Occ=0.000000D+00 E= 2.500899D-01
MO Center= -2.8D-01, -1.9D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.106383 1 S s 136 -4.849056 5 H s
25 -3.724285 1 S pz 50 1.964810 2 C px
120 -1.932083 4 Cl px 21 1.426182 1 S pz
49 -1.282609 2 C s 122 1.256802 4 Cl pz
23 -1.060969 1 S px 19 1.041000 1 S px
Vector 42 Occ=0.000000D+00 E= 2.647896D-01
MO Center= -4.6D-01, -2.3D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.397908 2 C s 119 -5.904109 4 Cl s
84 -3.554576 3 Cl s 22 -2.848319 1 S s
50 2.805282 2 C px 122 2.222614 4 Cl pz
23 -2.033446 1 S px 87 -1.760002 3 Cl pz
45 -1.604785 2 C s 52 1.354168 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.811944D-01
MO Center= -7.4D-01, 6.2D-01, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 11.927046 2 C pz 119 -10.851568 4 Cl s
84 9.330904 3 Cl s 85 -2.004066 3 Cl px
120 1.867247 4 Cl px 25 -1.471574 1 S pz
50 1.384102 2 C px 21 -0.981686 1 S pz
22 0.895084 1 S s 122 0.681028 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.946821D-01
MO Center= 5.0D-03, -3.1D-02, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.914506 2 C s 84 -7.405855 3 Cl s
50 6.844068 2 C px 119 -4.605541 4 Cl s
52 -2.090543 2 C pz 87 -1.233416 3 Cl pz
122 1.156430 4 Cl pz 136 1.107995 5 H s
135 1.101504 5 H s 120 -1.053944 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.959103D-01
MO Center= -2.5D-01, 6.1D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.650530 1 S s 51 -3.632210 2 C py
49 -2.124903 2 C s 86 1.546725 3 Cl py
121 1.531483 4 Cl py 24 1.441450 1 S py
135 -0.979310 5 H s 136 -0.873046 5 H s
50 0.765082 2 C px 52 0.687660 2 C pz
Vector 46 Occ=0.000000D+00 E= 3.128690D-01
MO Center= -7.2D-01, -2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.238295 3 Cl s 22 -3.424696 1 S s
49 -3.186631 2 C s 50 -2.997394 2 C px
119 2.990063 4 Cl s 19 -1.649065 1 S px
52 1.435920 2 C pz 46 -1.262754 2 C px
6 -1.190071 1 S s 20 -1.003669 1 S py
Vector 47 Occ=0.000000D+00 E= 3.198466D-01
MO Center= 1.5D-01, -2.3D-03, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.229582 2 C s 84 -3.173621 3 Cl s
119 -3.131668 4 Cl s 136 1.604232 5 H s
25 1.541039 1 S pz 50 1.324584 2 C px
48 1.260001 2 C pz 87 -1.168486 3 Cl pz
23 1.068487 1 S px 21 -1.038291 1 S pz
Vector 48 Occ=0.000000D+00 E= 3.292511D-01
MO Center= -3.4D-01, 2.0D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -26.517642 2 C s 22 25.784980 1 S s
50 9.351265 2 C px 51 6.125273 2 C py
23 4.879288 1 S px 136 -3.947544 5 H s
24 2.813675 1 S py 25 -2.683960 1 S pz
119 1.728798 4 Cl s 85 -1.447165 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.462029D-01
MO Center= 2.1D-01, 1.2D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 21.426332 2 C s 84 -18.695337 3 Cl s
50 5.952420 2 C px 52 -5.758449 2 C pz
119 -5.339436 4 Cl s 87 -4.473685 3 Cl pz
85 2.402543 3 Cl px 122 2.042930 4 Cl pz
135 1.855712 5 H s 22 -1.424202 1 S s
Vector 50 Occ=0.000000D+00 E= 3.552677D-01
MO Center= 4.3D-01, 5.1D-01, 6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 18.166950 4 Cl s 52 -10.441254 2 C pz
84 -9.232427 3 Cl s 49 -7.638704 2 C s
122 -4.220117 4 Cl pz 120 -3.278893 4 Cl px
50 -2.515041 2 C px 85 2.060283 3 Cl px
87 -1.971376 3 Cl pz 103 -1.343293 4 Cl s
Vector 51 Occ=0.000000D+00 E= 4.745991D-01
MO Center= -1.8D+00, -7.7D-01, 5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.913201 1 S s 21 2.669531 1 S pz
25 -2.646120 1 S pz 49 -2.214438 2 C s
136 -1.236834 5 H s 19 -0.857064 1 S px
23 0.758803 1 S px 6 -0.732724 1 S s
84 0.727225 3 Cl s 18 -0.697753 1 S pz
Vector 52 Occ=0.000000D+00 E= 5.001966D-01
MO Center= -1.7D+00, -5.6D-01, 8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.483688 2 C s 22 -2.091958 1 S s
20 1.965965 1 S py 19 -1.858059 1 S px
24 -1.390299 1 S py 23 0.846649 1 S px
84 -0.831343 3 Cl s 17 -0.758232 1 S py
136 0.678582 5 H s 16 0.638192 1 S px
Vector 53 Occ=0.000000D+00 E= 5.060969D-01
MO Center= -1.2D+00, -6.7D-01, -9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.124918 1 S s 49 -8.396619 2 C s
50 2.828240 2 C px 136 -2.450935 5 H s
19 2.199749 1 S px 25 -2.059012 1 S pz
20 1.962318 1 S py 51 1.826636 2 C py
84 1.547541 3 Cl s 135 -1.011553 5 H s
Vector 54 Occ=0.000000D+00 E= 5.236736D-01
MO Center= -1.0D-01, -1.6D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.960104 1 S s 50 2.027000 2 C px
84 -1.979758 3 Cl s 87 -1.263133 3 Cl pz
19 1.195756 1 S px 135 1.190210 5 H s
136 -1.191299 5 H s 118 1.101191 4 Cl pz
51 0.959181 2 C py 116 0.897947 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.723941D-01
MO Center= -1.2D+00, -3.0D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.768607 4 Cl s 52 -4.009475 2 C pz
84 -3.204266 3 Cl s 49 -2.317632 2 C s
22 1.388719 1 S s 135 -1.367966 5 H s
120 -0.812938 4 Cl px 122 -0.732192 4 Cl pz
85 0.682183 3 Cl px 21 -0.578930 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.873101D-01
MO Center= 7.5D-01, 1.2D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.533917 1 S s 49 -2.818640 2 C s
45 -2.385891 2 C s 84 1.616669 3 Cl s
19 1.363265 1 S px 83 1.353667 3 Cl pz
136 -1.328163 5 H s 118 -1.190730 4 Cl pz
81 -1.181249 3 Cl px 52 1.166844 2 C pz
Vector 57 Occ=0.000000D+00 E= 5.901533D-01
MO Center= -1.1D+00, -4.9D-01, -8.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.991981 2 C s 84 -4.125316 3 Cl s
135 2.910514 5 H s 52 -2.861091 2 C pz
22 -2.226532 1 S s 21 2.106904 1 S pz
23 -1.101274 1 S px 19 0.989332 1 S px
134 -0.805107 5 H s 85 0.719455 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.135730D-01
MO Center= -4.4D-01, -1.9D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.551877 2 C s 84 -4.037428 3 Cl s
50 3.896716 2 C px 119 -3.394100 4 Cl s
22 2.665260 1 S s 135 2.311176 5 H s
21 1.724855 1 S pz 136 -1.332156 5 H s
122 1.126030 4 Cl pz 51 1.051583 2 C py
Vector 59 Occ=0.000000D+00 E= 6.217555D-01
MO Center= 5.9D-01, 2.5D-01, -3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.057723 3 Cl s 119 -3.034815 4 Cl s
52 2.936410 2 C pz 83 1.694316 3 Cl pz
85 -1.340761 3 Cl px 118 1.254678 4 Cl pz
22 1.102408 1 S s 120 0.906366 4 Cl px
136 -0.633380 5 H s 81 0.604713 3 Cl px
Vector 60 Occ=0.000000D+00 E= 6.278696D-01
MO Center= 9.2D-01, 2.4D-01, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.652907 4 Cl pz 46 1.425439 2 C px
83 -1.248197 3 Cl pz 136 1.038558 5 H s
116 -0.965422 4 Cl px 22 -0.950665 1 S s
122 -0.894765 4 Cl pz 81 -0.839472 3 Cl px
120 0.827590 4 Cl px 87 0.752782 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.331591D-01
MO Center= 7.1D-01, 1.7D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.371833 3 Cl py 86 -1.033833 3 Cl py
52 -0.971973 2 C pz 117 -0.961821 4 Cl py
119 0.922848 4 Cl s 121 0.737343 4 Cl py
118 0.648651 4 Cl pz 79 -0.578295 3 Cl py
84 -0.576024 3 Cl s 83 0.528800 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.415677D-01
MO Center= 7.2D-01, 3.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.733666 1 S s 50 2.154745 2 C px
84 -1.522161 3 Cl s 117 -1.500149 4 Cl py
119 -1.444380 4 Cl s 82 -1.166027 3 Cl py
121 0.874452 4 Cl py 20 0.771526 1 S py
114 0.713986 4 Cl py 86 0.608916 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.557225D-01
MO Center= 1.0D+00, 2.7D-01, 3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.074240 3 Cl s 119 -2.606661 4 Cl s
48 2.168432 2 C pz 116 1.885469 4 Cl px
52 1.728496 2 C pz 81 -1.674228 3 Cl px
118 1.013754 4 Cl pz 103 -0.905796 4 Cl s
83 0.834230 3 Cl pz 68 0.706806 3 Cl s
Vector 64 Occ=0.000000D+00 E= 6.746913D-01
MO Center= 2.8D-01, 1.1D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.214599 2 C s 22 -3.426347 1 S s
84 -3.061691 3 Cl s 119 -2.565923 4 Cl s
46 1.877562 2 C px 51 -1.302436 2 C py
83 -1.023764 3 Cl pz 23 -0.981325 1 S px
81 0.985273 3 Cl px 116 0.911729 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.847695D-01
MO Center= 3.6D-01, 1.9D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.826096 3 Cl py 117 -0.815872 4 Cl py
48 -0.669360 2 C pz 121 0.466222 4 Cl py
86 -0.462840 3 Cl py 79 -0.426105 3 Cl py
114 0.422452 4 Cl py 84 -0.396063 3 Cl s
83 -0.368330 3 Cl pz 93 -0.336571 3 Cl d -2
Vector 66 Occ=0.000000D+00 E= 7.071569D-01
MO Center= 4.7D-01, 6.5D-02, -9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.095960 2 C s 22 -5.915399 1 S s
119 -3.096544 4 Cl s 84 -2.354075 3 Cl s
136 1.494095 5 H s 51 -1.467497 2 C py
25 1.093883 1 S pz 23 -0.928584 1 S px
19 -0.769003 1 S px 21 -0.622201 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.281816D-01
MO Center= 7.1D-02, -2.2D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.991389 1 S s 119 -1.443819 4 Cl s
50 1.354271 2 C px 84 -1.228359 3 Cl s
19 1.010304 1 S px 136 -0.949808 5 H s
51 0.895508 2 C py 46 0.792221 2 C px
135 0.750842 5 H s 117 0.671266 4 Cl py
Vector 68 Occ=0.000000D+00 E= 7.310662D-01
MO Center= 7.8D-01, 1.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.253894 1 S s 49 -1.668402 2 C s
136 -0.764987 5 H s 82 0.688310 3 Cl py
21 0.551001 1 S pz 52 -0.541912 2 C pz
50 0.515603 2 C px 51 0.510629 2 C py
129 0.502712 4 Cl d -1 117 -0.494401 4 Cl py
Vector 69 Occ=0.000000D+00 E= 7.437326D-01
MO Center= 5.6D-01, 2.3D-01, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.879917 3 Cl s 119 -3.054306 4 Cl s
52 2.110673 2 C pz 48 1.818013 2 C pz
49 -1.190101 2 C s 83 0.992761 3 Cl pz
22 0.869976 1 S s 118 0.798558 4 Cl pz
87 0.679054 3 Cl pz 68 0.586483 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.602749D-01
MO Center= 1.5D-01, 1.5D-01, -2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.076273 2 C s 51 -1.302855 2 C py
45 -1.161894 2 C s 47 0.981367 2 C py
84 -0.749599 3 Cl s 136 -0.744237 5 H s
119 -0.695043 4 Cl s 43 -0.686255 2 C py
50 0.622552 2 C px 19 0.614767 1 S px
Vector 71 Occ=0.000000D+00 E= 7.978164D-01
MO Center= -1.3D+00, -5.1D-01, -3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.593929 1 S s 49 -2.264278 2 C s
135 -2.115372 5 H s 136 2.061043 5 H s
22 -1.481110 1 S s 5 -1.464470 1 S s
21 -0.944587 1 S pz 84 0.912336 3 Cl s
25 0.893302 1 S pz 46 0.709503 2 C px
Vector 72 Occ=0.000000D+00 E= 8.444821D-01
MO Center= 1.4D-01, 7.0D-03, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.151555 3 Cl s 119 -1.338759 4 Cl s
52 1.159151 2 C pz 21 -1.113464 1 S pz
48 1.069502 2 C pz 83 0.962702 3 Cl pz
118 0.850669 4 Cl pz 85 -0.846379 3 Cl px
120 0.810341 4 Cl px 25 0.702507 1 S pz
Vector 73 Occ=0.000000D+00 E= 9.107783D-01
MO Center= -5.2D-01, -7.2D-02, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.650272 3 Cl s 52 2.256681 2 C pz
6 -1.954150 1 S s 119 -1.433776 4 Cl s
50 -1.344449 2 C px 25 -1.219413 1 S pz
134 1.072790 5 H s 136 -1.019085 5 H s
45 -1.003915 2 C s 87 0.953736 3 Cl pz
Vector 74 Occ=0.000000D+00 E= 9.361374D-01
MO Center= 1.8D-01, 3.3D-01, 5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.230474 4 Cl s 22 -4.062973 1 S s
50 -2.912667 2 C px 45 -2.821228 2 C s
52 -1.544112 2 C pz 23 -1.442825 1 S px
24 -1.132547 1 S py 122 -1.011125 4 Cl pz
48 -0.953272 2 C pz 118 -0.926394 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.610816D-01
MO Center= -4.6D-02, 2.0D-01, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.185410 2 C s 84 -3.278233 3 Cl s
119 -3.075827 4 Cl s 46 1.779852 2 C px
47 -1.224659 2 C py 22 -1.143127 1 S s
6 1.127739 1 S s 45 1.069648 2 C s
136 1.069350 5 H s 51 0.890476 2 C py
Vector 76 Occ=0.000000D+00 E= 9.661091D-01
MO Center= -5.2D-01, -2.1D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.657908 1 S s 84 3.099384 3 Cl s
119 -2.431964 4 Cl s 22 -1.940117 1 S s
52 1.934308 2 C pz 46 1.676725 2 C px
134 -1.364295 5 H s 5 -1.343612 1 S s
45 -1.058032 2 C s 21 -1.032855 1 S pz
Vector 77 Occ=0.000000D+00 E= 1.014572D+00
MO Center= -1.1D+00, -3.6D-01, -2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.920832 1 S s 22 2.767323 1 S s
84 -1.858769 3 Cl s 50 1.748630 2 C px
48 -1.578196 2 C pz 49 -1.435383 2 C s
46 1.135770 2 C px 19 1.033911 1 S px
47 0.872923 2 C py 5 -0.828615 1 S s
Vector 78 Occ=0.000000D+00 E= 1.040826D+00
MO Center= -1.5D+00, -5.2D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.540498 2 C s 22 -3.495860 1 S s
45 -1.131899 2 C s 50 -1.121668 2 C px
141 -1.086857 5 H py 119 -0.805690 4 Cl s
51 -0.778538 2 C py 41 0.671805 2 C s
23 -0.655058 1 S px 32 -0.657769 1 S d -1
Vector 79 Occ=0.000000D+00 E= 1.054897D+00
MO Center= 4.1D-02, 3.1D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.304344 4 Cl s 46 2.858506 2 C px
22 -2.631419 1 S s 48 2.345009 2 C pz
50 -2.204946 2 C px 6 2.191918 1 S s
52 -2.123507 2 C pz 103 -1.953158 4 Cl s
47 1.178223 2 C py 45 -1.083467 2 C s
Vector 80 Occ=0.000000D+00 E= 1.058580D+00
MO Center= -1.9D-01, 1.8D-01, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.392269 3 Cl s 48 -2.364895 2 C pz
52 2.202297 2 C pz 50 -2.055569 2 C px
46 2.038328 2 C px 68 -1.920564 3 Cl s
22 -1.582980 1 S s 5 0.900182 1 S s
47 0.876346 2 C py 51 -0.781977 2 C py
Vector 81 Occ=0.000000D+00 E= 1.089485D+00
MO Center= -8.7D-02, -3.2D-01, 3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.583506 2 C s 22 -4.400463 1 S s
45 -3.618539 2 C s 6 2.584193 1 S s
119 -2.012768 4 Cl s 41 1.667915 2 C s
23 -1.523393 1 S px 47 1.457988 2 C py
51 -1.144652 2 C py 19 0.990222 1 S px
Vector 82 Occ=0.000000D+00 E= 1.104398D+00
MO Center= -1.2D+00, -5.3D-01, -6.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.037204 2 C s 84 -3.963493 3 Cl s
6 -2.849706 1 S s 22 -2.671242 1 S s
45 1.873156 2 C s 19 -1.380692 1 S px
52 -1.270840 2 C pz 135 0.993459 5 H s
5 0.958554 1 S s 140 0.961937 5 H px
Vector 83 Occ=0.000000D+00 E= 1.271878D+00
MO Center= 1.0D-01, 6.8D-02, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.965060 4 Cl s 22 -1.280028 1 S s
84 1.204569 3 Cl s 102 1.109701 4 Cl s
103 -0.986190 4 Cl s 62 -0.937023 2 C d 2
49 -0.911805 2 C s 50 -0.888694 2 C px
67 0.854664 3 Cl s 68 -0.761072 3 Cl s
Vector 84 Occ=0.000000D+00 E= 1.291278D+00
MO Center= 1.2D-01, 3.9D-02, -9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.281479 3 Cl s 119 -1.844667 4 Cl s
52 1.358482 2 C pz 59 -1.176020 2 C d -1
67 0.836495 3 Cl s 48 0.754479 2 C pz
68 -0.721259 3 Cl s 87 0.684210 3 Cl pz
22 -0.632261 1 S s 102 -0.536192 4 Cl s
Vector 85 Occ=0.000000D+00 E= 1.338198D+00
MO Center= 5.0D-02, -4.1D-03, 1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.978337 2 C px 6 2.914000 1 S s
22 -2.694208 1 S s 103 -2.306787 4 Cl s
119 2.269172 4 Cl s 50 -1.687506 2 C px
45 -1.466864 2 C s 102 1.446605 4 Cl s
68 -1.299642 3 Cl s 58 -1.179540 2 C d -2
Vector 86 Occ=0.000000D+00 E= 1.389071D+00
MO Center= 7.1D-01, 2.1D-01, -4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.312847 3 Cl s 84 -4.148675 3 Cl s
119 3.252647 4 Cl s 103 -3.219215 4 Cl s
48 3.027274 2 C pz 52 -2.664959 2 C pz
67 -2.174660 3 Cl s 102 1.589162 4 Cl s
87 -1.441284 3 Cl pz 83 1.425858 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.488896D+00
MO Center= 3.2D-01, 2.1D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.452701 2 C s 49 -4.951276 2 C s
103 -4.643748 4 Cl s 119 2.791905 4 Cl s
6 -2.080440 1 S s 84 1.879622 3 Cl s
48 1.800734 2 C pz 118 1.681881 4 Cl pz
68 -1.561363 3 Cl s 102 1.520062 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.504459D+00
MO Center= -9.2D-01, -2.9D-01, -6.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.762593 1 S s 142 -1.965631 5 H pz
135 -1.893359 5 H s 18 -1.867606 1 S pz
134 -1.602335 5 H s 45 -1.592237 2 C s
48 1.495368 2 C pz 68 1.447636 3 Cl s
103 -1.407693 4 Cl s 22 -1.299507 1 S s
Vector 89 Occ=0.000000D+00 E= 1.522930D+00
MO Center= -1.3D-01, 1.3D-01, -5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.041052 3 Cl s 46 -2.576810 2 C px
60 -2.060731 2 C d 0 45 -1.731787 2 C s
16 -1.417595 1 S px 103 1.406013 4 Cl s
134 -1.218236 5 H s 48 1.080017 2 C pz
33 1.046955 1 S d 0 83 1.050310 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 1.547084D+00
MO Center= -7.1D-01, -1.7D-01, -4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.276234 2 C s 45 -3.541765 2 C s
68 2.536743 3 Cl s 134 1.919228 5 H s
142 1.926129 5 H pz 18 1.897328 1 S pz
84 -1.873195 3 Cl s 48 1.815937 2 C pz
135 1.659745 5 H s 61 -1.637214 2 C d 1
Vector 91 Occ=0.000000D+00 E= 1.896507D+00
MO Center= -1.6D+00, -6.5D-01, 9.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.863698 1 S py 14 -1.618246 1 S py
20 -1.141609 1 S py 16 -0.888131 1 S px
13 0.809837 1 S px 119 0.597141 4 Cl s
19 0.593260 1 S px 50 -0.513480 2 C px
24 0.473557 1 S py 22 -0.431668 1 S s
Vector 92 Occ=0.000000D+00 E= 2.019419D+00
MO Center= -1.5D+00, -6.2D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.402088 1 S pz 6 -1.961699 1 S s
15 -1.830191 1 S pz 134 1.809855 5 H s
21 -1.225122 1 S pz 45 0.919183 2 C s
142 0.878210 5 H pz 84 0.765579 3 Cl s
33 -0.730606 1 S d 0 49 -0.615822 2 C s
Vector 93 Occ=0.000000D+00 E= 2.149591D+00
MO Center= -1.5D+00, -6.1D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.097457 1 S s 49 -3.621532 2 C s
16 -3.026321 1 S px 45 2.499896 2 C s
6 -2.214562 1 S s 50 2.023384 2 C px
46 -1.740628 2 C px 13 1.606871 1 S px
17 -1.561414 1 S py 136 -1.497505 5 H s
Vector 94 Occ=0.000000D+00 E= 2.387996D+00
MO Center= -1.2D+00, -5.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.848915 1 S d -1 84 0.731495 3 Cl s
119 -0.727629 4 Cl s 52 0.629863 2 C pz
32 -0.625196 1 S d -1 29 0.535396 1 S d 1
111 -0.504718 4 Cl py 114 0.504883 4 Cl py
34 -0.396716 1 S d 1 79 -0.372857 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.400406D+00
MO Center= -1.3D+00, -5.3D-01, 2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.834200 1 S s 28 -0.780012 1 S d 0
33 0.779950 1 S d 0 134 -0.766981 5 H s
49 0.634806 2 C s 45 -0.492725 2 C s
21 -0.452339 1 S pz 110 -0.453243 4 Cl px
26 -0.433607 1 S d -2 113 0.401191 4 Cl px
Vector 96 Occ=0.000000D+00 E= 2.441754D+00
MO Center= -1.0D+00, -4.6D-01, 2.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.014614 2 C s 30 0.831123 1 S d 2
79 -0.708822 3 Cl py 35 -0.704554 1 S d 2
76 0.668026 3 Cl py 114 -0.567248 4 Cl py
111 0.541395 4 Cl py 26 -0.482257 1 S d -2
119 -0.448063 4 Cl s 82 0.441383 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.461872D+00
MO Center= 2.9D-01, 8.0D-02, -7.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.268668 3 Cl py 114 -1.227154 4 Cl py
76 1.199878 3 Cl py 111 1.163391 4 Cl py
82 0.684859 3 Cl py 117 0.678056 4 Cl py
22 -0.612546 1 S s 70 -0.476947 3 Cl py
105 -0.462883 4 Cl py 49 0.396333 2 C s
Vector 98 Occ=0.000000D+00 E= 2.469901D+00
MO Center= 3.1D-01, 7.6D-02, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.104047 3 Cl px 75 1.052813 3 Cl px
113 0.995861 4 Cl px 110 -0.957283 4 Cl px
81 0.810855 3 Cl px 115 -0.778365 4 Cl pz
112 0.695744 4 Cl pz 116 -0.679987 4 Cl px
80 -0.612726 3 Cl pz 77 0.531334 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.485897D+00
MO Center= 3.5D-01, 7.0D-02, 8.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.264053 4 Cl py 111 1.170274 4 Cl py
79 1.109204 3 Cl py 76 -1.025050 3 Cl py
117 0.714869 4 Cl py 84 0.680825 3 Cl s
82 -0.638270 3 Cl py 27 0.498550 1 S d -1
52 0.473215 2 C pz 78 -0.468999 3 Cl px
Vector 100 Occ=0.000000D+00 E= 2.522787D+00
MO Center= 4.4D-01, 1.2D-01, -8.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.160733 5 H s 113 -1.150213 4 Cl px
78 -1.113314 3 Cl px 49 1.098815 2 C s
110 0.984781 4 Cl px 75 0.968915 3 Cl px
33 0.723766 1 S d 0 77 0.674840 3 Cl pz
80 -0.677696 3 Cl pz 16 -0.632508 1 S px
Vector 101 Occ=0.000000D+00 E= 2.539164D+00
MO Center= 4.0D-01, 5.4D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.471800 3 Cl s 52 1.217657 2 C pz
80 -1.207691 3 Cl pz 115 -1.201467 4 Cl pz
49 -0.955601 2 C s 112 0.946046 4 Cl pz
77 0.938444 3 Cl pz 119 -0.811651 4 Cl s
61 0.617211 2 C d 1 22 0.591981 1 S s
Vector 102 Occ=0.000000D+00 E= 2.554921D+00
MO Center= -4.0D-01, -1.9D-01, 4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.446193 5 H s 16 1.167433 1 S px
45 -1.168057 2 C s 46 0.993283 2 C px
33 -0.946571 1 S d 0 6 0.769914 1 S s
31 0.728065 1 S d -2 18 0.723521 1 S pz
49 0.716268 2 C s 17 0.691005 1 S py
Vector 103 Occ=0.000000D+00 E= 2.599998D+00
MO Center= 8.6D-01, 2.4D-01, -6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.894186 1 S s 50 0.950552 2 C px
49 -0.895125 2 C s 45 0.549074 2 C s
88 0.532254 3 Cl d -2 6 -0.509812 1 S s
127 -0.480436 4 Cl d 2 16 -0.473703 1 S px
123 0.456566 4 Cl d -2 92 -0.431534 3 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.601487D+00
MO Center= 7.6D-01, 2.5D-01, 4.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.686343 4 Cl s 52 -0.603137 2 C pz
124 -0.547441 4 Cl d -1 89 -0.535547 3 Cl d -1
88 -0.521562 3 Cl d -2 123 0.508087 4 Cl d -2
84 -0.500024 3 Cl s 114 0.439417 4 Cl py
79 -0.408378 3 Cl py 111 -0.383202 4 Cl py
Vector 105 Occ=0.000000D+00 E= 2.617307D+00
MO Center= 3.2D-01, 1.5D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.037899 2 C s 84 -1.465198 3 Cl s
22 -1.347186 1 S s 52 -0.798725 2 C pz
18 0.699288 1 S pz 127 -0.668268 4 Cl d 2
80 0.638939 3 Cl pz 6 -0.530367 1 S s
61 -0.508335 2 C d 1 115 0.459251 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.635233D+00
MO Center= 6.1D-01, 1.8D-01, -7.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.749730 2 C s 119 -1.756260 4 Cl s
22 -1.151549 1 S s 52 1.069217 2 C pz
115 -0.850053 4 Cl pz 92 -0.726125 3 Cl d 2
78 0.639313 3 Cl px 112 0.632177 4 Cl pz
84 0.597915 3 Cl s 134 -0.576547 5 H s
Vector 107 Occ=0.000000D+00 E= 2.664024D+00
MO Center= 1.7D-01, -3.9D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.889641 3 Cl s 49 -1.555709 2 C s
52 1.274163 2 C pz 22 1.101499 1 S s
134 0.894450 5 H s 48 -0.824033 2 C pz
119 -0.800099 4 Cl s 18 0.768233 1 S pz
25 -0.713451 1 S pz 113 -0.716250 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.694430D+00
MO Center= 7.3D-01, 1.9D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.405385 2 C s 119 -2.015600 4 Cl s
84 -1.699061 3 Cl s 45 -1.012682 2 C s
50 0.854094 2 C px 80 0.812931 3 Cl pz
16 0.802443 1 S px 6 0.763040 1 S s
113 -0.648059 4 Cl px 115 -0.623916 4 Cl pz
Vector 109 Occ=0.000000D+00 E= 2.701171D+00
MO Center= 7.1D-01, 2.3D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.786325 2 C s 84 -1.375828 3 Cl s
119 -0.876457 4 Cl s 6 0.839694 1 S s
45 -0.770471 2 C s 50 0.662647 2 C px
123 0.584514 4 Cl d -2 16 0.564315 1 S px
124 0.477744 4 Cl d -1 128 -0.470173 4 Cl d -2
Vector 110 Occ=0.000000D+00 E= 2.738139D+00
MO Center= 6.3D-01, 2.0D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.110168 2 C s 22 -1.440793 1 S s
134 -1.007026 5 H s 89 -0.702220 3 Cl d -1
124 0.616892 4 Cl d -1 119 -0.613495 4 Cl s
94 0.607129 3 Cl d -1 47 -0.570515 2 C py
6 0.545394 1 S s 129 -0.528069 4 Cl d -1
Vector 111 Occ=0.000000D+00 E= 2.768907D+00
MO Center= 7.3D-01, 1.9D-01, 9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.161072 3 Cl s 134 1.054243 5 H s
18 0.956110 1 S pz 119 -0.903357 4 Cl s
52 0.827262 2 C pz 6 -0.816381 1 S s
125 0.788619 4 Cl d 0 130 -0.752263 4 Cl d 0
90 -0.688323 3 Cl d 0 95 0.655057 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.807591D+00
MO Center= -1.2D+00, -5.1D-01, -8.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.259575 5 H s 6 -1.658904 1 S s
119 1.567708 4 Cl s 133 -1.447491 5 H s
49 -1.361247 2 C s 135 -1.214129 5 H s
18 1.202325 1 S pz 142 1.006367 5 H pz
50 -0.651957 2 C px 52 -0.654114 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.861293D+00
MO Center= 2.9D-01, 1.4D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.759751 1 S s 46 2.125674 2 C px
45 -1.939791 2 C s 16 1.474025 1 S px
47 1.096480 2 C py 22 -0.831646 1 S s
17 0.658790 1 S py 13 -0.631230 1 S px
113 -0.600731 4 Cl px 68 -0.544827 3 Cl s
Vector 114 Occ=0.000000D+00 E= 2.914126D+00
MO Center= 3.8D-01, 2.1D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.609601 2 C pz 103 -1.776251 4 Cl s
68 1.750635 3 Cl s 115 0.886390 4 Cl pz
80 0.870937 3 Cl pz 6 0.782223 1 S s
18 -0.771150 1 S pz 84 0.737619 3 Cl s
96 0.711680 3 Cl d 1 134 -0.667638 5 H s
Vector 115 Occ=0.000000D+00 E= 3.008937D+00
MO Center= 1.1D-01, 1.6D-01, 1.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.007353 2 C s 43 1.223993 2 C py
68 -1.031415 3 Cl s 39 -0.998893 2 C py
103 -1.002765 4 Cl s 46 0.985326 2 C px
47 -0.840818 2 C py 49 -0.670529 2 C s
51 0.625864 2 C py 80 -0.626007 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 3.119713D+00
MO Center= 2.2D-01, 2.1D-01, -1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.059216 2 C s 49 -2.148315 2 C s
103 -1.992808 4 Cl s 68 -1.952563 3 Cl s
6 -1.635306 1 S s 16 -1.363181 1 S px
22 1.356264 1 S s 80 -1.317753 3 Cl pz
115 1.261748 4 Cl pz 43 -1.083835 2 C py
Vector 117 Occ=0.000000D+00 E= 3.456785D+00
MO Center= -7.0D-02, 1.3D-01, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.060372 2 C px 68 -1.883371 3 Cl s
45 1.402067 2 C s 49 -1.390160 2 C s
80 -1.368850 3 Cl pz 38 -1.218407 2 C px
103 -1.212805 4 Cl s 16 1.062422 1 S px
60 1.023631 2 C d 0 6 0.975165 1 S s
Vector 118 Occ=0.000000D+00 E= 3.529695D+00
MO Center= 6.0D-02, 1.8D-01, 6.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.236014 2 C pz 103 -2.164888 4 Cl s
68 1.636993 3 Cl s 115 1.550561 4 Cl pz
40 -1.303219 2 C pz 48 1.268547 2 C pz
61 -1.250428 2 C d 1 80 1.179383 3 Cl pz
113 0.995790 4 Cl px 119 0.878898 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.597363D+00
MO Center= -6.7D-02, 1.5D-01, -3.9D-02, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.885579 2 C d -1 48 0.658531 2 C pz
59 -0.661633 2 C d -1 57 -0.539921 2 C d 2
103 -0.461211 4 Cl s 68 0.407762 3 Cl s
53 0.392608 2 C d -2 62 0.388595 2 C d 2
119 -0.365948 4 Cl s 6 0.344485 1 S s
Vector 120 Occ=0.000000D+00 E= 3.602073D+00
MO Center= -5.5D-02, 1.6D-01, -1.4D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.003288 2 C s 22 -1.255718 1 S s
57 -0.941850 2 C d 2 62 0.599240 2 C d 2
84 -0.545071 3 Cl s 45 -0.496535 2 C s
54 -0.473372 2 C d -1 55 -0.377359 2 C d 0
59 0.359499 2 C d -1 119 -0.347129 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.616000D+00
MO Center= -3.3D-02, 1.7D-01, -3.1D-03, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.407328 2 C s 53 -1.006755 2 C d -2
22 -0.860196 1 S s 58 0.817043 2 C d -2
46 -0.811617 2 C px 6 -0.716159 1 S s
68 0.715222 3 Cl s 80 0.472874 3 Cl pz
16 -0.455297 1 S px 48 0.423977 2 C pz
Vector 122 Occ=0.000000D+00 E= 3.804567D+00
MO Center= -2.4D-02, 2.2D-01, 3.9D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.181145 2 C d 0 55 -1.067892 2 C d 0
22 -0.849084 1 S s 45 -0.801276 2 C s
6 0.775105 1 S s 49 0.684397 2 C s
62 -0.580400 2 C d 2 46 0.543114 2 C px
58 -0.543391 2 C d -2 16 0.441577 1 S px
Vector 123 Occ=0.000000D+00 E= 3.808683D+00
MO Center= -1.8D-01, 1.1D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.043791 2 C d 1 61 -0.935140 2 C d 1
18 0.716132 1 S pz 49 0.659642 2 C s
84 -0.467347 3 Cl s 44 -0.449447 2 C pz
59 0.433313 2 C d -1 54 -0.371723 2 C d -1
67 0.341437 3 Cl s 77 0.296469 3 Cl pz
Vector 124 Occ=0.000000D+00 E= 3.919216D+00
MO Center= -1.8D+00, -7.5D-01, -1.2D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.129186 3 Cl s 138 -1.070690 5 H py
119 -0.870782 4 Cl s 52 0.862952 2 C pz
141 0.697864 5 H py 137 0.627757 5 H px
49 -0.485247 2 C s 140 -0.425569 5 H px
22 0.327980 1 S s 20 -0.217051 1 S py
Vector 125 Occ=0.000000D+00 E= 3.998579D+00
MO Center= -1.8D+00, -7.3D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.380030 1 S s 142 -0.991277 5 H pz
139 0.952282 5 H pz 135 -0.749050 5 H s
137 -0.707944 5 H px 18 -0.666705 1 S pz
22 -0.575056 1 S s 136 0.530394 5 H s
21 -0.464149 1 S pz 134 -0.435681 5 H s
Vector 126 Occ=0.000000D+00 E= 4.105316D+00
MO Center= -1.6D+00, -6.5D-01, -1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.994764 2 C s 119 -1.113675 4 Cl s
135 1.098614 5 H s 6 -1.068833 1 S s
142 1.015188 5 H pz 139 -0.865695 5 H pz
137 -0.782591 5 H px 84 -0.749781 3 Cl s
140 0.653340 5 H px 61 0.442364 2 C d 1
Vector 127 Occ=0.000000D+00 E= 8.264016D+00
MO Center= -1.6D+00, -6.5D-01, 8.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015002 1 S s 3 -2.560811 1 S s
5 -1.869842 1 S s 6 0.855118 1 S s
49 -0.561164 2 C s 50 0.486454 2 C px
2 0.456326 1 S s 134 0.455722 5 H s
18 0.449547 1 S pz 136 0.325707 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011547D+01
MO Center= 8.5D-01, 2.6D-01, -5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.277233 3 Cl s 101 2.224508 4 Cl s
49 2.051616 2 C s 65 -1.915758 3 Cl s
100 -1.871632 4 Cl s 84 -1.678516 3 Cl s
119 -1.511302 4 Cl s 67 -1.483601 3 Cl s
102 -1.449183 4 Cl s 68 1.389424 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.016308D+01
MO Center= 8.6D-01, 2.7D-01, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.286951 4 Cl s 66 2.234724 3 Cl s
100 1.919194 4 Cl s 65 -1.875209 3 Cl s
119 1.758799 4 Cl s 84 -1.733266 3 Cl s
102 1.473164 4 Cl s 67 -1.438720 3 Cl s
103 -1.264436 4 Cl s 68 1.232040 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767413D+01
MO Center= -1.6D+00, -6.6D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.234243 1 S py 8 -1.087601 1 S py
14 -0.849801 1 S py 10 -0.608337 1 S px
7 0.536107 1 S px 17 0.538420 1 S py
13 0.417600 1 S px 20 -0.304401 1 S py
16 -0.254290 1 S px 19 0.158354 1 S px
Vector 131 Occ=0.000000D+00 E= 1.782744D+01
MO Center= -1.6D+00, -6.5D-01, 1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.384203 1 S pz 9 -1.206787 1 S pz
15 -1.026040 1 S pz 18 0.963816 1 S pz
6 -0.473184 1 S s 134 0.395623 5 H s
21 -0.331717 1 S pz 142 0.222999 5 H pz
25 0.212131 1 S pz 45 0.207395 2 C s
Vector 132 Occ=0.000000D+00 E= 1.797028D+01
MO Center= -1.6D+00, -6.5D-01, 1.0D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.548133 1 S s 10 -1.258151 1 S px
49 -1.245841 2 C s 7 1.084675 1 S px
16 -1.078531 1 S px 13 1.009678 1 S px
45 0.972286 2 C s 6 -0.907248 1 S s
11 -0.620241 1 S py 46 -0.579532 2 C px
Vector 133 Occ=0.000000D+00 E= 2.369695D+01
MO Center= -4.8D-02, 1.9D-01, 3.2D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.174992 2 C s 36 2.020672 2 C s
49 1.166656 2 C s 22 -0.818734 1 S s
45 -0.705417 2 C s 41 0.552336 2 C s
23 -0.268981 1 S px 50 -0.211513 2 C px
51 -0.185151 2 C py 74 0.172956 3 Cl pz
Vector 134 Occ=0.000000D+00 E= 2.609995D+01
MO Center= 8.5D-01, 2.7D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.522185 3 Cl py 70 2.495973 3 Cl py
108 2.288765 4 Cl py 105 2.264938 4 Cl py
76 -1.768941 3 Cl py 111 -1.604943 4 Cl py
79 0.917250 3 Cl py 114 0.831449 4 Cl py
82 -0.435823 3 Cl py 72 -0.421297 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.613013D+01
MO Center= 8.5D-01, 2.6D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.820673 4 Cl py 105 1.802251 4 Cl py
107 -1.575819 4 Cl px 104 -1.559844 4 Cl px
73 -1.527781 3 Cl py 70 -1.512356 3 Cl py
72 1.498168 3 Cl px 69 1.483009 3 Cl px
111 -1.280303 4 Cl py 110 1.107370 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622216D+01
MO Center= 8.4D-01, 2.6D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.751467 4 Cl py 105 -1.735232 4 Cl py
73 1.708754 3 Cl py 70 1.692948 3 Cl py
109 1.272090 4 Cl pz 106 1.260619 4 Cl pz
111 1.240369 4 Cl py 74 1.204438 3 Cl pz
76 -1.210346 3 Cl py 71 1.193571 3 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.633381D+01
MO Center= 8.6D-01, 2.7D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.238995 3 Cl px 69 2.220750 3 Cl px
107 2.100113 4 Cl px 104 2.083002 4 Cl px
75 -1.602461 3 Cl px 110 -1.503361 4 Cl px
109 -1.107355 4 Cl pz 106 -1.098079 4 Cl pz
74 1.068064 3 Cl pz 71 1.059088 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.710755D+01
MO Center= 8.2D-01, 2.6D-01, 5.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.984428 3 Cl pz 74 1.985610 3 Cl pz
106 1.947461 4 Cl pz 109 1.948640 4 Cl pz
104 1.551534 4 Cl px 107 1.552832 4 Cl px
77 -1.523775 3 Cl pz 112 -1.495422 4 Cl pz
69 -1.440489 3 Cl px 72 -1.441679 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.750507D+01
MO Center= 8.3D-01, 2.6D-01, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.297224 3 Cl pz 74 2.291739 3 Cl pz
106 -2.215689 4 Cl pz 109 -2.210447 4 Cl pz
49 2.116605 2 C s 77 -1.791129 3 Cl pz
112 1.726765 4 Cl pz 45 -1.693482 2 C s
80 1.298018 3 Cl pz 115 -1.245271 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895618D+02
MO Center= -1.6D+00, -6.6D-01, 1.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880595 1 S s 1 -1.538778 1 S s
3 -1.365051 1 S s 4 0.911202 1 S s
5 -0.411287 1 S s 6 0.196756 1 S s
49 -0.121093 2 C s 50 0.103471 2 C px
18 0.094005 1 S pz 134 0.092709 5 H s
Vector 141 Occ=0.000000D+00 E= 2.162226D+02
MO Center= 8.5D-01, 2.6D-01, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.371639 3 Cl s 99 1.340921 4 Cl s
63 -1.102993 3 Cl s 98 -1.078300 4 Cl s
65 -1.040482 3 Cl s 100 -1.017116 4 Cl s
66 0.711386 3 Cl s 101 0.695328 4 Cl s
49 0.484812 2 C s 84 -0.395757 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162680D+02
MO Center= 8.5D-01, 2.6D-01, 1.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.371989 4 Cl s 64 1.341292 3 Cl s
98 1.103069 4 Cl s 63 -1.078380 3 Cl s
100 1.042184 4 Cl s 65 -1.018926 3 Cl s
101 -0.714246 4 Cl s 66 0.698371 3 Cl s
119 0.415316 4 Cl s 84 -0.409905 3 Cl s
center of mass
--------------
x = 0.08673281 y = -0.01811148 z = 0.01564750
moments of inertia (a.u.)
------------------
635.008176286500 -180.558010478476 3.343874721345
-180.558010478476 1051.284421161574 9.986116876678
3.343874721345 9.986116876678 555.920024338018
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.033493 -0.863512 -0.863512 1.693530
1 0 1 0 0.054409 1.152592 1.152592 -2.250775
1 0 0 1 -0.295547 -0.046245 -0.046245 -0.203058
2 2 0 0 -41.791225 -144.365834 -144.365834 246.940442
2 1 1 0 -0.879949 -46.395573 -46.395573 91.911198
2 1 0 1 1.501736 -0.336275 -0.336275 2.174287
2 0 2 0 -41.283216 -38.508831 -38.508831 35.734447
2 0 1 1 0.656691 1.980809 1.980809 -3.304926
2 0 0 2 -40.604892 -159.035158 -159.035158 277.465423
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.042188 -1.238240 0.194711 -0.002322 0.014379 -0.000890
2 C -0.098173 0.354595 0.005787 0.014642 -0.041149 0.000905
3 Cl 1.541911 0.519209 -2.857607 -0.005642 0.013618 0.001238
4 Cl 1.656928 0.473084 2.794970 -0.006255 0.013097 -0.001901
5 H -3.422685 -1.435488 -2.288320 -0.000423 0.000054 0.000648
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.90 |
----------------------------------------
| WALL | 0.00 | 5.90 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -1357.23718468 -5.2D-03 0.02045 0.01001 0.03182 0.09140 204.5
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 1.77413 -0.00446
2 Stretch 1 5 1.33339 -0.00058
3 Stretch 2 3 1.74837 -0.00319
4 Stretch 2 4 1.74500 -0.00447
5 Bend 1 2 3 120.55812 0.00824
6 Bend 1 2 4 115.89871 0.00744
7 Bend 2 1 5 96.56114 0.00060
8 Bend 3 2 4 117.84312 0.00227
9 Torsion 3 2 1 5 -13.08388 0.02013
10 Torsion 4 2 1 5 -165.90792 -0.02045
Limiting step in negative mode 1 eval=-3.8D-02 grad= 3.0D-02 step=-9.0D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 204.6
Time prior to 1st pass: 204.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2394097551 -1.61D+03 2.20D-03 1.17D-02 206.0
d= 0,ls=0.0,diis 2 -1357.2423152553 -2.91D-03 6.48D-04 7.74D-04 207.3
d= 0,ls=0.0,diis 3 -1357.2425123395 -1.97D-04 5.08D-04 7.54D-04 208.7
d= 0,ls=0.0,diis 4 -1357.2426216264 -1.09D-04 4.02D-04 4.03D-05 210.1
d= 0,ls=0.0,diis 5 -1357.2426392705 -1.76D-05 1.81D-04 9.34D-06 211.5
d= 0,ls=0.0,diis 6 -1357.2426428285 -3.56D-06 1.94D-04 7.14D-07 212.8
d= 0,ls=0.0,diis 7 -1357.2426438762 -1.05D-06 4.81D-05 1.25D-07 214.2
d= 0,ls=0.0,diis 8 -1357.2426439603 -8.41D-08 1.74D-05 1.30D-08 215.6
d= 0,ls=0.0,diis 9 -1357.2426439726 -1.22D-08 2.86D-06 1.62D-09 216.9
Total DFT energy = -1357.242643972583
One electron energy = -2383.588909703204
Coulomb energy = 863.774817766500
Exchange-Corr. energy = -88.127614977382
Nuclear repulsion energy = 250.699062941504
Numeric. integr. density = 57.999998838674
Total iterative time = 12.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024966D+02
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024941D+02
MO Center= 8.9D-01, 2.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972908D+01
MO Center= -1.6D+00, -6.2D-01, 9.9D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.040420D+01
MO Center= -7.1D-02, 2.4D-01, 8.5D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564251 2 C s 37 0.464105 2 C s
Vector 5 Occ=2.000000D+00 E=-9.637542D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615985 3 Cl s 65 0.496396 3 Cl s
64 -0.327304 3 Cl s 63 -0.121984 3 Cl s
67 0.050494 3 Cl s 84 0.028313 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.635220D+00
MO Center= 8.9D-01, 2.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615995 4 Cl s 100 0.496383 4 Cl s
99 -0.327301 4 Cl s 98 -0.121983 4 Cl s
102 0.050489 4 Cl s 119 0.026527 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093777D+00
MO Center= -1.6D+00, -6.2D-01, 9.7D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598049 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119724 1 S s
5 0.046088 1 S s
Vector 8 Occ=2.000000D+00 E=-7.362308D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.075255 3 Cl pz 69 -0.612087 3 Cl px
74 0.291481 3 Cl pz 72 -0.165927 3 Cl px
70 -0.048514 3 Cl py 77 0.040111 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.359994D+00
MO Center= 8.9D-01, 2.1D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.040379 4 Cl pz 104 0.671357 4 Cl px
109 0.282027 4 Cl pz 107 0.181993 4 Cl px
112 0.038817 4 Cl pz 110 0.025028 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.356726D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.036469 3 Cl px 71 0.603992 3 Cl pz
70 0.310070 3 Cl py 72 0.280853 3 Cl px
74 0.163664 3 Cl pz 73 0.084020 3 Cl py
75 0.037419 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.355976D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.198684 3 Cl py 73 0.324791 3 Cl py
69 -0.292965 3 Cl px 71 -0.112627 3 Cl pz
72 -0.079381 3 Cl px 76 0.043173 3 Cl py
74 -0.030515 3 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.354428D+00
MO Center= 8.9D-01, 2.1D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.009749 4 Cl px 106 -0.653661 4 Cl pz
105 0.297187 4 Cl py 107 0.273612 4 Cl px
109 -0.177123 4 Cl pz 108 0.080529 4 Cl py
110 0.036475 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.353616D+00
MO Center= 8.9D-01, 2.1D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.202902 4 Cl py 108 0.325934 4 Cl py
104 -0.253581 4 Cl px 106 0.155165 4 Cl pz
107 -0.068710 4 Cl px 111 0.043324 4 Cl py
109 0.042042 4 Cl pz
Vector 14 Occ=2.000000D+00 E=-6.015472D+00
MO Center= -1.6D+00, -6.2D-01, 9.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.501969 1 S pz 10 0.422488 1 S px
9 0.268510 1 S pz 11 0.267632 1 S py
7 0.225998 1 S px 8 0.143166 1 S py
15 0.039571 1 S pz 13 0.033926 1 S px
Vector 15 Occ=2.000000D+00 E=-6.013089D+00
MO Center= -1.6D+00, -6.2D-01, 1.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.499058 1 S pz 10 -0.449562 1 S px
9 0.267157 1 S pz 7 -0.240656 1 S px
11 -0.226010 1 S py 8 -0.121000 1 S py
15 0.038611 1 S pz 13 -0.035383 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009038D+00
MO Center= -1.6D+00, -6.2D-01, 9.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.616394 1 S py 10 -0.348753 1 S px
8 0.330266 1 S py 7 -0.186848 1 S px
14 0.045917 1 S py 12 -0.035065 1 S pz
13 -0.026110 1 S px
Vector 17 Occ=2.000000D+00 E=-8.027945D-01
MO Center= 4.7D-01, 1.7D-01, -9.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.351382 3 Cl s 102 0.352827 4 Cl s
103 0.318525 4 Cl s 68 0.316309 3 Cl s
41 0.245725 2 C s 66 -0.238457 3 Cl s
101 -0.239502 4 Cl s 5 0.139419 1 S s
65 -0.118175 3 Cl s 100 -0.118620 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.345664D-01
MO Center= 7.4D-01, 2.3D-01, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.437855 3 Cl s 102 -0.433781 4 Cl s
68 0.407203 3 Cl s 103 -0.401253 4 Cl s
66 -0.293768 3 Cl s 101 0.290968 4 Cl s
65 -0.145976 3 Cl s 100 0.144523 4 Cl s
44 -0.090292 2 C pz 64 0.074195 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.615729D-01
MO Center= -1.1D+00, -4.2D-01, -1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.559127 1 S s 6 0.359077 1 S s
4 -0.320333 1 S s 67 -0.174581 3 Cl s
3 -0.173124 1 S s 68 -0.170777 3 Cl s
102 -0.167292 4 Cl s 103 -0.165961 4 Cl s
66 0.116024 3 Cl s 101 0.111541 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.591747D-01
MO Center= -3.1D-02, -3.6D-02, -2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.335895 2 C s 45 0.308429 2 C s
103 -0.244823 4 Cl s 68 -0.220337 3 Cl s
102 -0.210696 4 Cl s 5 -0.194049 1 S s
67 -0.181140 3 Cl s 115 -0.164837 4 Cl pz
6 -0.157761 1 S s 80 0.157093 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.430404D-01
MO Center= -2.6D-01, -9.8D-02, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.256851 3 Cl pz 18 -0.226349 1 S pz
71 -0.163022 3 Cl pz 134 0.154206 5 H s
113 0.153182 4 Cl px 68 -0.152183 3 Cl s
78 -0.145668 3 Cl px 44 -0.144040 2 C pz
6 -0.132425 1 S s 15 -0.129881 1 S pz
Vector 22 Occ=2.000000D+00 E=-3.072043D-01
MO Center= 1.6D-01, 3.8D-02, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.316909 4 Cl pz 78 -0.222155 3 Cl px
106 -0.201582 4 Cl pz 16 0.187301 1 S px
118 0.158199 4 Cl pz 42 -0.156382 2 C px
112 0.148843 4 Cl pz 44 -0.146729 2 C pz
69 0.140475 3 Cl px 103 0.126591 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.674050D-01
MO Center= 3.9D-01, 1.9D-01, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.306242 3 Cl py 114 0.293940 4 Cl py
70 -0.189311 3 Cl py 105 -0.181740 4 Cl py
82 0.178550 3 Cl py 43 0.174274 2 C py
117 0.169116 4 Cl py 76 0.140967 3 Cl py
111 0.135230 4 Cl py 47 0.122291 2 C py
Vector 24 Occ=2.000000D+00 E=-2.560028D-01
MO Center= -6.4D-01, -2.9D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.302119 1 S s 18 0.274482 1 S pz
80 0.250747 3 Cl pz 5 0.227260 1 S s
113 0.216036 4 Cl px 134 -0.186892 5 H s
15 0.161374 1 S pz 71 -0.156817 3 Cl pz
83 0.146249 3 Cl pz 104 -0.137226 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.058679D-01
MO Center= 7.6D-01, 2.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.391999 4 Cl py 79 -0.342931 3 Cl py
117 0.263985 4 Cl py 105 -0.241157 4 Cl py
82 -0.232362 3 Cl py 70 0.211088 3 Cl py
111 0.183143 4 Cl py 76 -0.160551 3 Cl py
78 0.144321 3 Cl px 113 0.123343 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.996033D-01
MO Center= 2.8D-01, 3.4D-02, 3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.343271 4 Cl px 116 0.242490 4 Cl px
104 -0.210842 4 Cl px 79 0.205614 3 Cl py
78 0.193838 3 Cl px 16 0.170059 1 S px
17 0.163848 1 S py 110 0.160108 4 Cl px
115 -0.159863 4 Cl pz 82 0.140658 3 Cl py
Vector 27 Occ=2.000000D+00 E=-1.889353D-01
MO Center= 5.7D-01, 1.6D-01, -4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.366304 3 Cl px 81 0.270535 3 Cl px
115 0.259385 4 Cl pz 80 0.250993 3 Cl pz
69 -0.222331 3 Cl px 113 -0.203927 4 Cl px
83 0.180805 3 Cl pz 118 0.177064 4 Cl pz
75 0.169063 3 Cl px 106 -0.160939 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.525217D-01
MO Center= -1.0D+00, -3.8D-01, 8.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.401299 1 S py 16 -0.286755 1 S px
20 0.247190 1 S py 114 -0.203326 4 Cl py
14 0.196282 1 S py 79 -0.176584 3 Cl py
19 -0.173276 1 S px 117 -0.157411 4 Cl py
13 -0.145488 1 S px 82 -0.138093 3 Cl py
Vector 29 Occ=2.000000D+00 E= 3.218682D-03
MO Center= -2.3D-01, 9.1D-02, 1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.424125 2 C py 51 0.421129 2 C py
43 0.309989 2 C py 45 0.264551 2 C s
17 -0.246581 1 S py 20 -0.218793 1 S py
39 0.205940 2 C py 84 0.191850 3 Cl s
50 -0.189166 2 C px 24 -0.178687 1 S py
Vector 30 Occ=0.000000D+00 E= 1.249873D-01
MO Center= -2.6D+00, -1.0D+00, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.175770 2 C s 22 6.729167 1 S s
136 -4.847441 5 H s 84 2.514198 3 Cl s
25 -2.064516 1 S pz 119 1.732376 4 Cl s
23 1.140531 1 S px 51 1.065061 2 C py
85 -0.666142 3 Cl px 87 0.648061 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.592351D-01
MO Center= 2.3D-01, -5.1D-02, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.295609 1 S s 84 -3.986842 3 Cl s
50 3.204381 2 C px 119 -2.743054 4 Cl s
49 2.634429 2 C s 23 2.102986 1 S px
87 -1.864008 3 Cl pz 24 1.441942 1 S py
122 1.420451 4 Cl pz 85 0.854924 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.657029D-01
MO Center= -5.2D-01, -2.5D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.490074 4 Cl s 49 -2.775900 2 C s
122 -1.860982 4 Cl pz 52 -1.621916 2 C pz
84 -1.288905 3 Cl s 136 1.285021 5 H s
22 -1.235179 1 S s 23 1.103408 1 S px
50 -1.074476 2 C px 120 -0.987412 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.712798D-01
MO Center= -3.1D-02, -1.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.517255 2 C s 84 -4.553248 3 Cl s
52 -2.772725 2 C pz 22 -2.024257 1 S s
87 -2.018680 3 Cl pz 23 -1.787480 1 S px
119 1.755764 4 Cl s 136 -1.446604 5 H s
85 1.369038 3 Cl px 24 -0.889315 1 S py
Vector 34 Occ=0.000000D+00 E= 1.846976D-01
MO Center= -1.4D+00, -1.3D-01, 1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.461390 2 C s 22 -5.456001 1 S s
119 -3.179166 4 Cl s 52 2.886089 2 C pz
50 -1.996724 2 C px 84 1.924119 3 Cl s
24 -1.712640 1 S py 25 -1.487751 1 S pz
120 1.430745 4 Cl px 51 -1.133268 2 C py
Vector 35 Occ=0.000000D+00 E= 1.883514D-01
MO Center= -1.3D+00, -1.4D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.645283 2 C s 119 -2.599495 4 Cl s
52 1.769959 2 C pz 24 1.554592 1 S py
25 -1.450023 1 S pz 23 -1.009743 1 S px
51 -1.000245 2 C py 20 -0.956309 1 S py
50 0.834707 2 C px 122 0.838181 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.127478D-01
MO Center= 1.3D+00, 4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.498732 1 S s 49 -3.437598 2 C s
136 -1.224088 5 H s 119 0.951027 4 Cl s
25 -0.929286 1 S pz 84 0.907015 3 Cl s
85 0.800581 3 Cl px 122 -0.770367 4 Cl pz
87 0.712828 3 Cl pz 51 0.652451 2 C py
Vector 37 Occ=0.000000D+00 E= 2.225188D-01
MO Center= 7.2D-01, 7.7D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.173031 1 S s 49 -1.855527 2 C s
50 1.510152 2 C px 86 -1.513020 3 Cl py
121 -1.478824 4 Cl py 51 1.405677 2 C py
136 -1.406426 5 H s 24 1.180599 1 S py
25 -1.076165 1 S pz 119 -0.729331 4 Cl s
Vector 38 Occ=0.000000D+00 E= 2.293395D-01
MO Center= -4.7D-02, -4.4D-03, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.609885 1 S s 49 -6.509013 2 C s
50 3.900137 2 C px 136 -3.413936 5 H s
25 -2.476565 1 S pz 51 2.468962 2 C py
23 1.996819 1 S px 121 -1.396173 4 Cl py
85 -1.079786 3 Cl px 119 -0.875148 4 Cl s
Vector 39 Occ=0.000000D+00 E= 2.329098D-01
MO Center= 1.8D-01, 8.7D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.648817 1 S s 49 -4.768544 2 C s
50 3.110282 2 C px 23 1.984842 1 S px
136 -1.847100 5 H s 119 -1.819275 4 Cl s
51 1.769376 2 C py 25 -1.703266 1 S pz
86 -1.132202 3 Cl py 135 -0.907422 5 H s
Vector 40 Occ=0.000000D+00 E= 2.463587D-01
MO Center= -5.2D-01, -3.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.724445 1 S s 136 -5.825917 5 H s
50 2.726424 2 C px 49 -2.609902 2 C s
25 -2.570516 1 S pz 85 -1.845294 3 Cl px
87 -1.562481 3 Cl pz 51 1.518815 2 C py
52 1.430687 2 C pz 19 1.033245 1 S px
Vector 41 Occ=0.000000D+00 E= 2.503474D-01
MO Center= -7.2D-02, -1.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.151934 1 S s 136 -4.351303 5 H s
25 -3.489413 1 S pz 120 -1.975695 4 Cl px
50 1.590170 2 C px 21 1.331659 1 S pz
122 1.267890 4 Cl pz 49 -1.098329 2 C s
85 1.077800 3 Cl px 23 -1.018598 1 S px
Vector 42 Occ=0.000000D+00 E= 2.654420D-01
MO Center= -4.9D-01, -2.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.940178 2 C s 84 -4.668827 3 Cl s
119 -4.658284 4 Cl s 22 -3.444644 1 S s
50 2.589788 2 C px 23 -2.225247 1 S px
122 2.090707 4 Cl pz 87 -1.822800 3 Cl pz
45 -1.619711 2 C s 6 1.085088 1 S s
Vector 43 Occ=0.000000D+00 E= 2.780351D-01
MO Center= -7.0D-01, 7.9D-01, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -11.543491 4 Cl s 52 10.976460 2 C pz
84 7.248756 3 Cl s 49 3.391941 2 C s
50 2.153193 2 C px 120 1.855960 4 Cl px
85 -1.825849 3 Cl px 25 -1.275676 1 S pz
122 0.993722 4 Cl pz 21 -0.941250 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.927299D-01
MO Center= -9.2D-02, 3.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.524539 2 C s 84 -8.529146 3 Cl s
50 8.001140 2 C px 119 -4.894916 4 Cl s
52 -2.750590 2 C pz 22 1.984968 1 S s
24 1.424593 1 S py 87 -1.354993 3 Cl pz
122 1.290098 4 Cl pz 120 -1.002805 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.946944D-01
MO Center= -2.6D-01, 6.3D-01, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.661093 1 S s 51 -3.490451 2 C py
119 -1.691299 4 Cl s 52 1.674298 2 C pz
86 1.520001 3 Cl py 49 -1.409289 2 C s
121 1.404405 4 Cl py 24 1.347732 1 S py
135 -1.034875 5 H s 84 0.966476 3 Cl s
Vector 46 Occ=0.000000D+00 E= 3.106365D-01
MO Center= -7.1D-01, -2.9D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.451664 1 S s 84 -3.650936 3 Cl s
50 2.557606 2 C px 119 -2.010674 4 Cl s
19 1.821745 1 S px 46 1.277914 2 C px
6 1.165354 1 S s 51 1.150917 2 C py
20 1.077111 1 S py 52 -0.915360 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.178329D-01
MO Center= 2.4D-01, -1.7D-02, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.935750 2 C s 84 -4.443348 3 Cl s
119 -4.030132 4 Cl s 136 2.004857 5 H s
22 -1.947470 1 S s 25 1.862155 1 S pz
52 -1.393448 2 C pz 48 1.287794 2 C pz
85 1.276787 3 Cl px 87 -1.258649 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.285545D-01
MO Center= -3.4D-01, 1.4D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.762130 1 S s 49 -22.616165 2 C s
50 8.111568 2 C px 51 5.705681 2 C py
23 4.623436 1 S px 136 -3.263198 5 H s
24 2.654154 1 S py 25 -2.123626 1 S pz
119 2.125184 4 Cl s 86 -1.069042 3 Cl py
Vector 49 Occ=0.000000D+00 E= 3.469728D-01
MO Center= 1.3D-01, 9.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.982022 2 C s 119 -15.079430 4 Cl s
84 -8.964286 3 Cl s 22 -5.245714 1 S s
50 4.644953 2 C px 122 4.142750 4 Cl pz
120 2.475794 4 Cl px 87 -2.093756 3 Cl pz
135 1.993046 5 H s 136 1.662868 5 H s
Vector 50 Occ=0.000000D+00 E= 3.482539D-01
MO Center= 4.7D-01, 2.9D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 18.344255 3 Cl s 49 -14.861502 2 C s
52 9.940330 2 C pz 119 -7.488374 4 Cl s
22 6.265484 1 S s 87 4.237915 3 Cl pz
85 -3.192664 3 Cl px 25 -1.869256 1 S pz
120 1.707670 4 Cl px 51 1.632176 2 C py
Vector 51 Occ=0.000000D+00 E= 4.746293D-01
MO Center= -1.9D+00, -7.2D-01, 5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.979324 1 S s 21 2.668717 1 S pz
25 -2.681140 1 S pz 49 -2.406426 2 C s
136 -1.280068 5 H s 84 0.946566 3 Cl s
19 -0.896890 1 S px 23 0.807156 1 S px
6 -0.721015 1 S s 18 -0.702463 1 S pz
Vector 52 Occ=0.000000D+00 E= 4.993476D-01
MO Center= -1.8D+00, -5.2D-01, 5.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.462800 2 C s 20 1.937702 1 S py
22 -1.875494 1 S s 19 -1.860819 1 S px
24 -1.327811 1 S py 84 -1.013073 3 Cl s
23 0.902202 1 S px 17 -0.745105 1 S py
25 0.658125 1 S pz 16 0.650550 1 S px
Vector 53 Occ=0.000000D+00 E= 5.050089D-01
MO Center= -1.2D+00, -6.6D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.723402 1 S s 49 -8.711372 2 C s
84 2.609821 3 Cl s 136 -2.384102 5 H s
50 2.364187 2 C px 19 2.095321 1 S px
25 -2.063012 1 S pz 20 1.966253 1 S py
51 1.830257 2 C py 135 -1.078827 5 H s
Vector 54 Occ=0.000000D+00 E= 5.215121D-01
MO Center= -1.2D-01, -1.9D-01, -8.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.838252 1 S s 84 -1.711244 3 Cl s
50 1.581964 2 C px 19 1.284381 1 S px
136 -1.289897 5 H s 49 -1.223565 2 C s
135 1.225774 5 H s 87 -1.125771 3 Cl pz
118 1.059399 4 Cl pz 51 0.958390 2 C py
Vector 55 Occ=0.000000D+00 E= 5.719933D-01
MO Center= -1.1D+00, -2.8D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.009468 4 Cl s 49 -3.318821 2 C s
52 -3.152419 2 C pz 22 2.587470 1 S s
84 -2.405903 3 Cl s 135 -1.379551 5 H s
120 -0.820048 4 Cl px 21 -0.656152 1 S pz
122 -0.658301 4 Cl pz 23 0.619497 1 S px
Vector 56 Occ=0.000000D+00 E= 5.878454D-01
MO Center= 4.2D-02, -1.3D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.064233 2 C s 22 -4.221983 1 S s
84 -3.735491 3 Cl s 52 -2.718770 2 C pz
45 1.809981 2 C s 135 1.649943 5 H s
83 -1.319459 3 Cl pz 81 1.161658 3 Cl px
25 0.999098 1 S pz 119 0.920514 4 Cl s
Vector 57 Occ=0.000000D+00 E= 5.898762D-01
MO Center= -5.5D-01, -3.1D-01, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.496107 5 H s 84 -2.267295 3 Cl s
49 2.063470 2 C s 21 1.976628 1 S pz
52 -1.728590 2 C pz 19 1.627156 1 S px
45 -1.532523 2 C s 136 -1.302413 5 H s
23 -1.039686 1 S px 20 0.797170 1 S py
Vector 58 Occ=0.000000D+00 E= 6.143828D-01
MO Center= -3.7D-01, -1.2D-01, -2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.641111 2 C s 119 -3.985302 4 Cl s
50 3.542585 2 C px 84 -2.950903 3 Cl s
22 2.053700 1 S s 135 1.946415 5 H s
21 1.374670 1 S pz 136 -1.107086 5 H s
82 0.925652 3 Cl py 122 0.911972 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.189663D-01
MO Center= 5.8D-01, 2.5D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.806409 3 Cl s 52 3.012710 2 C pz
119 -2.344101 4 Cl s 49 -1.712681 2 C s
83 1.615440 3 Cl pz 118 1.468930 4 Cl pz
85 -1.152647 3 Cl px 120 0.911884 4 Cl px
22 0.755884 1 S s 122 -0.543181 4 Cl pz
Vector 60 Occ=0.000000D+00 E= 6.287310D-01
MO Center= 9.2D-01, 2.1D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.672550 1 S s 118 -1.610185 4 Cl pz
46 -1.474341 2 C px 83 1.381745 3 Cl pz
136 -1.218934 5 H s 122 0.971353 4 Cl pz
50 0.925481 2 C px 25 -0.910160 1 S pz
116 0.854091 4 Cl px 81 0.840537 3 Cl px
Vector 61 Occ=0.000000D+00 E= 6.350804D-01
MO Center= 7.3D-01, 1.7D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.269031 3 Cl py 119 1.203549 4 Cl s
117 -1.051503 4 Cl py 86 -1.012843 3 Cl py
49 -0.989964 2 C s 52 -0.929736 2 C pz
121 0.800268 4 Cl py 22 0.719401 1 S s
83 0.720090 3 Cl pz 81 0.553525 3 Cl px
Vector 62 Occ=0.000000D+00 E= 6.412497D-01
MO Center= 7.3D-01, 3.5D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.321718 1 S s 50 1.948717 2 C px
117 -1.515751 4 Cl py 84 -1.500399 3 Cl s
119 -1.348277 4 Cl s 82 -1.166775 3 Cl py
121 0.880619 4 Cl py 20 0.771198 1 S py
114 0.714680 4 Cl py 86 0.618830 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.546643D-01
MO Center= 1.1D+00, 2.1D-01, 7.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.219725 3 Cl s 48 2.025771 2 C pz
116 1.891608 4 Cl px 119 -1.765944 4 Cl s
81 -1.634338 3 Cl px 52 0.944847 2 C pz
103 -0.852377 4 Cl s 118 0.779181 4 Cl pz
83 0.735121 3 Cl pz 68 0.685087 3 Cl s
Vector 64 Occ=0.000000D+00 E= 6.731982D-01
MO Center= 3.0D-01, 1.3D-01, -8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.338156 2 C s 22 -3.589638 1 S s
84 -3.051952 3 Cl s 119 -2.557087 4 Cl s
46 1.819423 2 C px 51 -1.526471 2 C py
83 -1.025771 3 Cl pz 81 0.999000 3 Cl px
23 -0.918430 1 S px 116 0.918142 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.843277D-01
MO Center= 3.1D-01, 1.9D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.467792 2 C s 48 0.902056 2 C pz
119 -0.771569 4 Cl s 22 -0.757123 1 S s
82 -0.746290 3 Cl py 117 0.711878 4 Cl py
118 0.537725 4 Cl pz 86 0.489276 3 Cl py
79 0.387055 3 Cl py 114 -0.387468 4 Cl py
Vector 66 Occ=0.000000D+00 E= 7.085047D-01
MO Center= 4.7D-01, 3.9D-02, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.349525 2 C s 22 -6.107828 1 S s
119 -3.409050 4 Cl s 84 -3.326625 3 Cl s
51 -1.830261 2 C py 136 1.657042 5 H s
25 1.205392 1 S pz 23 -0.958784 1 S px
19 -0.794535 1 S px 21 -0.676632 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.314213D-01
MO Center= 1.5D-01, 1.3D-02, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.911637 1 S s 119 -1.797035 4 Cl s
84 -1.592033 3 Cl s 49 1.394747 2 C s
50 1.166626 2 C px 19 0.831855 1 S px
46 0.834927 2 C px 135 0.716071 5 H s
117 0.691053 4 Cl py 51 0.602825 2 C py
Vector 68 Occ=0.000000D+00 E= 7.327941D-01
MO Center= 6.5D-01, 1.3D-01, 4.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.832524 1 S s 49 -1.863958 2 C s
136 -0.945415 5 H s 51 0.729498 2 C py
50 0.678693 2 C px 82 0.680636 3 Cl py
21 0.659644 1 S pz 25 -0.573979 1 S pz
19 0.528566 1 S px 86 -0.517054 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.453071D-01
MO Center= 5.4D-01, 2.2D-01, 6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.551656 3 Cl s 119 -2.913037 4 Cl s
52 1.856591 2 C pz 48 1.791746 2 C pz
83 0.992320 3 Cl pz 49 -0.899215 2 C s
22 0.859093 1 S s 118 0.747317 4 Cl pz
87 0.616773 3 Cl pz 68 0.567940 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.539278D-01
MO Center= 1.8D-01, 1.7D-01, -3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.560300 2 C s 45 -1.307942 2 C s
84 -1.302753 3 Cl s 51 -1.217284 2 C py
47 0.982806 2 C py 136 -0.884183 5 H s
19 0.782688 1 S px 50 0.748053 2 C px
119 -0.748192 4 Cl s 23 -0.658848 1 S px
Vector 71 Occ=0.000000D+00 E= 7.991192D-01
MO Center= -1.3D+00, -5.0D-01, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.672356 1 S s 49 -3.195056 2 C s
135 -2.152374 5 H s 136 1.961943 5 H s
84 1.735650 3 Cl s 5 -1.460201 1 S s
22 -1.336675 1 S s 21 -0.962376 1 S pz
25 0.801767 1 S pz 46 0.757967 2 C px
Vector 72 Occ=0.000000D+00 E= 8.470396D-01
MO Center= 1.2D-01, -7.2D-03, -3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.913248 3 Cl s 119 -1.180121 4 Cl s
21 -1.096497 1 S pz 48 1.057697 2 C pz
52 0.945235 2 C pz 83 0.944989 3 Cl pz
85 -0.823238 3 Cl px 118 0.822530 4 Cl pz
120 0.763442 4 Cl px 25 0.696738 1 S pz
Vector 73 Occ=0.000000D+00 E= 9.095009D-01
MO Center= -4.3D-01, 1.5D-02, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.769908 3 Cl s 6 -1.831801 1 S s
52 1.780020 2 C pz 119 -1.246683 4 Cl s
50 -1.231391 2 C px 25 -1.153474 1 S pz
45 -1.074839 2 C s 47 -1.051197 2 C py
136 -1.014382 5 H s 134 0.987529 5 H s
Vector 74 Occ=0.000000D+00 E= 9.302481D-01
MO Center= 1.4D-01, 3.5D-01, 5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -4.150707 4 Cl s 22 3.975842 1 S s
49 -2.370585 2 C s 45 2.306328 2 C s
50 2.305702 2 C px 52 1.442155 2 C pz
23 1.342753 1 S px 24 1.096701 1 S py
47 1.034761 2 C py 48 1.008384 2 C pz
Vector 75 Occ=0.000000D+00 E= 9.536784D-01
MO Center= -4.4D-01, 7.0D-02, 3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.257579 2 C s 119 -3.273628 4 Cl s
6 2.689144 1 S s 46 2.403863 2 C px
84 -2.354816 3 Cl s 22 -2.329657 1 S s
136 1.447758 5 H s 25 1.122390 1 S pz
5 -0.998296 1 S s 134 -0.865078 5 H s
Vector 76 Occ=0.000000D+00 E= 9.641532D-01
MO Center= -1.3D-01, -6.8D-02, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.891760 3 Cl s 6 2.841363 1 S s
49 -2.762782 2 C s 45 -1.550487 2 C s
22 -1.395394 1 S s 52 1.211222 2 C pz
134 -1.178860 5 H s 50 -1.095276 2 C px
5 -1.055821 1 S s 21 -0.791831 1 S pz
Vector 77 Occ=0.000000D+00 E= 1.010983D+00
MO Center= -9.8D-01, -3.1D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.921761 1 S s 49 -2.173313 2 C s
22 1.868636 1 S s 48 -1.579802 2 C pz
46 1.340597 2 C px 45 -1.173817 2 C s
47 0.994143 2 C py 19 0.985874 1 S px
135 -0.810522 5 H s 20 0.734309 1 S py
Vector 78 Occ=0.000000D+00 E= 1.036639D+00
MO Center= -1.1D+00, -3.6D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.650810 2 C s 22 -2.766496 1 S s
119 -2.131425 4 Cl s 6 -1.215705 1 S s
48 -1.149549 2 C pz 52 1.091450 2 C pz
103 0.997357 4 Cl s 141 -0.920283 5 H py
51 -0.755776 2 C py 135 0.634008 5 H s
Vector 79 Occ=0.000000D+00 E= 1.046473D+00
MO Center= -1.1D-01, 3.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.751326 1 S s 46 -3.132976 2 C px
50 3.076957 2 C px 119 -2.571647 4 Cl s
103 1.525067 4 Cl s 6 -1.341538 1 S s
45 1.312733 2 C s 48 -1.231683 2 C pz
47 -1.199916 2 C py 51 1.178549 2 C py
Vector 80 Occ=0.000000D+00 E= 1.054746D+00
MO Center= -4.9D-01, 1.3D-02, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.501399 3 Cl s 48 -2.711073 2 C pz
52 2.671742 2 C pz 68 -1.828401 3 Cl s
119 -1.429959 4 Cl s 49 -1.390517 2 C s
6 -1.094679 1 S s 25 -1.016504 1 S pz
103 0.928166 4 Cl s 50 -0.833709 2 C px
Vector 81 Occ=0.000000D+00 E= 1.103376D+00
MO Center= -7.5D-01, -4.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -4.090210 2 C s 6 3.762240 1 S s
84 2.070778 3 Cl s 22 -1.731984 1 S s
19 1.646602 1 S px 41 1.364538 2 C s
47 1.325067 2 C py 23 -1.310457 1 S px
49 1.216481 2 C s 5 -1.193139 1 S s
Vector 82 Occ=0.000000D+00 E= 1.105565D+00
MO Center= -6.0D-01, -4.1D-01, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.858387 2 C s 22 -4.654467 1 S s
84 -3.978456 3 Cl s 51 -1.542253 2 C py
119 -1.351070 4 Cl s 41 1.018013 2 C s
52 -0.949584 2 C pz 87 -0.927513 3 Cl pz
47 0.869293 2 C py 6 -0.839554 1 S s
Vector 83 Occ=0.000000D+00 E= 1.277089D+00
MO Center= 1.1D-01, 9.1D-02, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.115243 4 Cl s 22 -1.484775 1 S s
84 1.335892 3 Cl s 102 1.285109 4 Cl s
103 -1.219738 4 Cl s 67 1.027821 3 Cl s
68 -1.000896 3 Cl s 50 -0.967095 2 C px
49 -0.910252 2 C s 62 -0.890508 2 C d 2
Vector 84 Occ=0.000000D+00 E= 1.299638D+00
MO Center= 1.4D-01, 6.2D-02, -6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.109350 3 Cl s 119 -1.968159 4 Cl s
52 1.206022 2 C pz 59 -1.144160 2 C d -1
67 0.946562 3 Cl s 68 -0.876634 3 Cl s
102 -0.789714 4 Cl s 48 0.722773 2 C pz
87 0.706748 3 Cl pz 122 0.554308 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.346921D+00
MO Center= 2.8D-02, 2.8D-02, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.965878 2 C px 6 2.813509 1 S s
22 -2.620479 1 S s 119 2.066112 4 Cl s
103 -2.047272 4 Cl s 45 -1.590523 2 C s
50 -1.571507 2 C px 58 -1.274517 2 C d -2
102 1.221827 4 Cl s 16 1.080227 1 S px
Vector 86 Occ=0.000000D+00 E= 1.391574D+00
MO Center= 6.2D-01, 1.9D-01, -4.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.187290 3 Cl s 84 -3.930986 3 Cl s
48 2.927642 2 C pz 103 -2.919397 4 Cl s
119 2.857965 4 Cl s 52 -2.425755 2 C pz
67 -2.111832 3 Cl s 102 1.443498 4 Cl s
83 1.384731 3 Cl pz 87 -1.383251 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.485243D+00
MO Center= 3.8D-01, 2.5D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.738943 2 C s 49 -5.096142 2 C s
103 -4.621749 4 Cl s 119 2.880837 4 Cl s
6 -2.114438 1 S s 84 1.874095 3 Cl s
48 1.703141 2 C pz 118 1.664174 4 Cl pz
68 -1.617574 3 Cl s 102 1.608529 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.499979D+00
MO Center= -6.0D-01, -9.0D-02, -4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.751444 1 S s 46 2.173798 2 C px
103 -2.133251 4 Cl s 142 -1.553040 5 H pz
135 -1.541553 5 H s 18 -1.519737 1 S pz
22 -1.357841 1 S s 60 1.300394 2 C d 0
48 1.198342 2 C pz 134 -1.187115 5 H s
Vector 89 Occ=0.000000D+00 E= 1.519697D+00
MO Center= -3.0D-01, 6.2D-02, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.819235 3 Cl s 45 -2.692194 2 C s
46 -2.044895 2 C px 48 1.825198 2 C pz
60 -1.681420 2 C d 0 134 -1.361794 5 H s
83 1.327800 3 Cl pz 142 -1.294670 5 H pz
61 -1.161001 2 C d 1 80 1.129410 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 1.543155D+00
MO Center= -8.9D-01, -2.3D-01, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.745936 2 C s 45 -2.431022 2 C s
134 2.217675 5 H s 142 2.167994 5 H pz
18 2.147213 1 S pz 68 1.926877 3 Cl s
48 1.851098 2 C pz 135 1.832535 5 H s
84 -1.753395 3 Cl s 61 -1.612993 2 C d 1
Vector 91 Occ=0.000000D+00 E= 1.897392D+00
MO Center= -1.6D+00, -6.1D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.864903 1 S py 14 -1.608103 1 S py
20 -1.127173 1 S py 16 -0.906800 1 S px
13 0.828522 1 S px 119 0.638262 4 Cl s
19 0.619746 1 S px 50 -0.504836 2 C px
24 0.463472 1 S py 23 -0.412543 1 S px
Vector 92 Occ=0.000000D+00 E= 2.014535D+00
MO Center= -1.5D+00, -5.8D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.397785 1 S pz 6 -1.941325 1 S s
15 -1.834224 1 S pz 134 1.801207 5 H s
21 -1.208352 1 S pz 45 0.956699 2 C s
142 0.866671 5 H pz 33 -0.727294 1 S d 0
25 0.626837 1 S pz 61 -0.548058 2 C d 1
Vector 93 Occ=0.000000D+00 E= 2.148802D+00
MO Center= -1.5D+00, -5.8D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.840636 1 S s 49 -3.632157 2 C s
16 -3.009620 1 S px 45 2.498334 2 C s
6 -2.234807 1 S s 50 1.819407 2 C px
46 -1.736524 2 C px 17 -1.653994 1 S py
13 1.598769 1 S px 136 -1.454141 5 H s
Vector 94 Occ=0.000000D+00 E= 2.390785D+00
MO Center= -1.2D+00, -4.9D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.849781 1 S d -1 119 -0.799731 4 Cl s
84 0.640308 3 Cl s 32 -0.634658 1 S d -1
52 0.613257 2 C pz 29 0.531711 1 S d 1
111 -0.484298 4 Cl py 114 0.483589 4 Cl py
49 0.395552 2 C s 34 -0.389502 1 S d 1
Vector 95 Occ=0.000000D+00 E= 2.398548D+00
MO Center= -1.3D+00, -4.9D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.811716 2 C s 6 0.788900 1 S s
28 -0.784105 1 S d 0 33 0.775911 1 S d 0
134 -0.731130 5 H s 45 -0.475148 2 C s
21 -0.459486 1 S pz 26 -0.444586 1 S d -2
110 -0.429624 4 Cl px 113 0.377868 4 Cl px
Vector 96 Occ=0.000000D+00 E= 2.440258D+00
MO Center= -9.6D-01, -4.1D-01, 8.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.312820 2 C s 30 0.824111 1 S d 2
35 -0.695393 1 S d 2 79 -0.689003 3 Cl py
76 0.651923 3 Cl py 114 -0.624243 4 Cl py
111 0.601425 4 Cl py 119 -0.576747 4 Cl s
84 -0.487468 3 Cl s 26 -0.443870 1 S d -2
Vector 97 Occ=0.000000D+00 E= 2.465624D+00
MO Center= 2.2D-01, 5.6D-02, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.332790 3 Cl py 76 1.256937 3 Cl py
114 -1.121381 4 Cl py 111 1.059522 4 Cl py
82 0.724410 3 Cl py 117 0.617152 4 Cl py
22 -0.530868 1 S s 70 -0.499066 3 Cl py
49 0.426261 2 C s 105 -0.421033 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.470963D+00
MO Center= 3.9D-01, 9.2D-02, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.214760 3 Cl px 75 1.157470 3 Cl px
113 0.945219 4 Cl px 110 -0.915768 4 Cl px
81 0.870674 3 Cl px 115 -0.821412 4 Cl pz
112 0.724182 4 Cl pz 80 -0.681942 3 Cl pz
116 -0.661755 4 Cl px 77 0.595142 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.483065D+00
MO Center= 2.3D-01, 7.8D-03, 1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.299094 4 Cl py 111 1.211003 4 Cl py
79 1.069824 3 Cl py 76 -0.992389 3 Cl py
84 0.756785 3 Cl s 117 0.738746 4 Cl py
82 -0.635001 3 Cl py 27 0.511774 1 S d -1
52 0.485303 2 C pz 105 -0.478631 4 Cl py
Vector 100 Occ=0.000000D+00 E= 2.524307D+00
MO Center= 4.7D-01, 1.0D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.135984 4 Cl px 78 -1.105458 3 Cl px
134 -1.088574 5 H s 49 1.078266 2 C s
110 0.980962 4 Cl px 75 0.960705 3 Cl px
33 0.671530 1 S d 0 112 -0.653833 4 Cl pz
115 0.632523 4 Cl pz 81 0.595951 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.538787D+00
MO Center= 3.7D-01, 3.2D-02, -9.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.362263 3 Cl s 80 -1.232225 3 Cl pz
49 -1.206081 2 C s 115 -1.076669 4 Cl pz
52 1.030557 2 C pz 77 0.975581 3 Cl pz
112 0.842505 4 Cl pz 22 0.816012 1 S s
61 0.604518 2 C d 1 83 0.586543 3 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.558613D+00
MO Center= -4.3D-01, -2.0D-01, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.490097 5 H s 45 -1.233073 2 C s
16 1.204264 1 S px 46 1.044224 2 C px
33 -0.985802 1 S d 0 49 0.907841 2 C s
6 0.807620 1 S s 17 0.788760 1 S py
18 0.767670 1 S pz 31 0.762903 1 S d -2
Vector 103 Occ=0.000000D+00 E= 2.597218D+00
MO Center= 8.6D-01, 2.2D-01, -6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.884392 1 S s 50 0.917405 2 C px
49 -0.887122 2 C s 45 0.598021 2 C s
6 -0.541347 1 S s 113 0.507632 4 Cl px
16 -0.498714 1 S px 92 -0.485679 3 Cl d 2
88 0.482320 3 Cl d -2 123 0.473853 4 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.603776D+00
MO Center= 7.6D-01, 2.4D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.648942 4 Cl s 88 -0.575009 3 Cl d -2
89 -0.563614 3 Cl d -1 52 -0.534726 2 C pz
124 -0.517387 4 Cl d -1 114 0.453429 4 Cl py
123 0.447804 4 Cl d -2 111 -0.395029 4 Cl py
84 -0.383812 3 Cl s 93 0.378715 3 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.618695D+00
MO Center= 4.6D-01, 1.7D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.036693 2 C s 84 -1.647778 3 Cl s
22 -1.248415 1 S s 52 -0.919269 2 C pz
127 -0.738175 4 Cl d 2 80 0.633481 3 Cl pz
18 0.614757 1 S pz 61 -0.490020 2 C d 1
132 0.491372 4 Cl d 2 115 0.470714 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.636226D+00
MO Center= 5.9D-01, 1.4D-01, -5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.072620 2 C s 119 -1.787729 4 Cl s
22 -1.217526 1 S s 52 0.944415 2 C pz
115 -0.884731 4 Cl pz 92 -0.702174 3 Cl d 2
112 0.664337 4 Cl pz 78 0.626497 3 Cl px
103 0.562273 4 Cl s 48 -0.527391 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.664959D+00
MO Center= 8.4D-02, -7.1D-02, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.767682 3 Cl s 49 -1.588441 2 C s
52 1.172163 2 C pz 22 1.119577 1 S s
134 1.005090 5 H s 18 0.913533 1 S pz
48 -0.861891 2 C pz 113 -0.730052 4 Cl px
25 -0.712843 1 S pz 119 -0.640122 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.691125D+00
MO Center= 6.7D-01, 1.5D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.607062 2 C s 84 -2.040476 3 Cl s
119 -1.934505 4 Cl s 45 -1.099985 2 C s
50 0.932171 2 C px 80 0.889068 3 Cl pz
16 0.875239 1 S px 134 0.834205 5 H s
6 0.755326 1 S s 77 -0.650675 3 Cl pz
Vector 109 Occ=0.000000D+00 E= 2.702583D+00
MO Center= 7.0D-01, 2.1D-01, 3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.154322 2 C s 84 -0.948247 3 Cl s
6 0.784039 1 S s 45 -0.692797 2 C s
119 -0.638486 4 Cl s 123 0.630615 4 Cl d -2
50 0.513585 2 C px 128 -0.509667 4 Cl d -2
16 0.497998 1 S px 89 0.480388 3 Cl d -1
Vector 110 Occ=0.000000D+00 E= 2.739998D+00
MO Center= 5.6D-01, 1.6D-01, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.716479 2 C s 22 -1.671744 1 S s
134 -1.153516 5 H s 119 -0.793822 4 Cl s
89 -0.697235 3 Cl d -1 84 -0.673834 3 Cl s
6 0.628586 1 S s 94 0.608310 3 Cl d -1
124 0.582999 4 Cl d -1 47 -0.545460 2 C py
Vector 111 Occ=0.000000D+00 E= 2.774036D+00
MO Center= 7.7D-01, 1.8D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.090250 3 Cl s 119 -0.952813 4 Cl s
18 0.881095 1 S pz 134 0.864051 5 H s
52 0.831964 2 C pz 125 0.790268 4 Cl d 0
130 -0.744204 4 Cl d 0 90 -0.697343 3 Cl d 0
6 -0.679511 1 S s 95 0.654393 3 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.808243D+00
MO Center= -9.9D-01, -4.7D-01, -7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.208062 5 H s 6 -1.475713 1 S s
133 -1.397210 5 H s 119 1.236174 4 Cl s
18 1.223127 1 S pz 135 -1.162591 5 H s
49 -0.999975 2 C s 142 0.996772 5 H pz
50 -0.614157 2 C px 78 -0.550389 3 Cl px
Vector 113 Occ=0.000000D+00 E= 2.847680D+00
MO Center= 2.1D-01, 1.1D-01, -7.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.817108 1 S s 46 2.028003 2 C px
45 -1.852523 2 C s 16 1.361738 1 S px
47 1.102300 2 C py 134 -0.871748 5 H s
22 -0.820073 1 S s 68 -0.596109 3 Cl s
13 -0.589061 1 S px 17 0.587820 1 S py
Vector 114 Occ=0.000000D+00 E= 2.903349D+00
MO Center= 4.1D-01, 2.4D-01, -9.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.556384 2 C pz 103 -1.759799 4 Cl s
68 1.721528 3 Cl s 115 0.901939 4 Cl pz
80 0.862266 3 Cl pz 6 0.746975 1 S s
96 0.720673 3 Cl d 1 18 -0.673143 1 S pz
131 0.646284 4 Cl d 1 78 -0.639632 3 Cl px
Vector 115 Occ=0.000000D+00 E= 2.999171D+00
MO Center= 1.3D-01, 2.0D-01, 1.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.214326 2 C s 43 1.139667 2 C py
68 -1.124899 3 Cl s 103 -1.130166 4 Cl s
46 1.049192 2 C px 39 -0.946776 2 C py
47 -0.873344 2 C py 80 -0.676581 3 Cl pz
115 0.630256 4 Cl pz 50 -0.573865 2 C px
Vector 116 Occ=0.000000D+00 E= 3.128632D+00
MO Center= 1.6D-01, 2.3D-01, 3.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.990854 2 C s 49 -2.091822 2 C s
103 -1.966460 4 Cl s 68 -1.835413 3 Cl s
6 -1.807226 1 S s 16 -1.364628 1 S px
22 1.291504 1 S s 115 1.254438 4 Cl pz
80 -1.235040 3 Cl pz 43 -1.209159 2 C py
Vector 117 Occ=0.000000D+00 E= 3.451688D+00
MO Center= -8.8D-02, 1.7D-01, -4.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.079655 2 C px 68 -1.728673 3 Cl s
49 -1.380226 2 C s 103 -1.329921 4 Cl s
45 1.305284 2 C s 80 -1.269828 3 Cl pz
38 -1.233768 2 C px 16 1.094637 1 S px
60 1.012945 2 C d 0 6 0.986820 1 S s
Vector 118 Occ=0.000000D+00 E= 3.517578D+00
MO Center= 3.8D-02, 2.2D-01, 2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.214839 2 C pz 103 -2.070577 4 Cl s
68 1.756850 3 Cl s 115 1.449233 4 Cl pz
40 -1.302686 2 C pz 48 1.297283 2 C pz
61 -1.292389 2 C d 1 80 1.250901 3 Cl pz
113 0.985434 4 Cl px 119 0.844917 4 Cl s
Vector 119 Occ=0.000000D+00 E= 3.603067D+00
MO Center= -4.2D-02, 2.2D-01, -1.1D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.574682 2 C s 22 -1.502248 1 S s
57 -0.995638 2 C d 2 45 -0.631168 2 C s
62 0.629139 2 C d 2 84 -0.631730 3 Cl s
119 -0.619471 4 Cl s 51 -0.433742 2 C py
55 -0.423649 2 C d 0 23 -0.358737 1 S px
Vector 120 Occ=0.000000D+00 E= 3.611003D+00
MO Center= -1.3D-01, 1.8D-01, -5.7D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.974699 2 C d -1 48 0.876375 2 C pz
59 -0.766152 2 C d -1 103 -0.706897 4 Cl s
49 -0.654248 2 C s 68 0.515572 3 Cl s
53 0.475504 2 C d -2 61 -0.372728 2 C d 1
58 -0.347005 2 C d -2 46 0.331511 2 C px
Vector 121 Occ=0.000000D+00 E= 3.627681D+00
MO Center= -3.9D-02, 2.2D-01, 2.8D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.034347 2 C px 6 0.933361 1 S s
53 0.927317 2 C d -2 58 -0.836478 2 C d -2
68 -0.828291 3 Cl s 49 -0.776283 2 C s
16 0.623822 1 S px 48 -0.522386 2 C pz
80 -0.480866 3 Cl pz 54 -0.477016 2 C d -1
Vector 122 Occ=0.000000D+00 E= 3.783996D+00
MO Center= -4.1D-02, 2.8D-01, 9.2D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.127561 2 C d 0 55 1.073426 2 C d 0
45 0.848347 2 C s 6 -0.766126 1 S s
22 0.736421 1 S s 49 -0.673022 2 C s
62 0.563775 2 C d 2 46 -0.515809 2 C px
58 0.513505 2 C d -2 16 -0.400788 1 S px
Vector 123 Occ=0.000000D+00 E= 3.797585D+00
MO Center= -1.5D-01, 1.7D-01, -1.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.067657 2 C d 1 61 -0.889665 2 C d 1
18 0.684937 1 S pz 49 0.647680 2 C s
44 -0.523397 2 C pz 59 0.405946 2 C d -1
84 -0.369561 3 Cl s 67 0.345232 3 Cl s
54 -0.325297 2 C d -1 77 0.316261 3 Cl pz
Vector 124 Occ=0.000000D+00 E= 3.919129D+00
MO Center= -1.8D+00, -7.9D-01, -1.2D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -1.072063 5 H py 84 0.990821 3 Cl s
119 -0.881822 4 Cl s 52 0.786068 2 C pz
141 0.696259 5 H py 137 0.618910 5 H px
140 -0.420621 5 H px 49 -0.344806 2 C s
22 0.318904 1 S s 103 0.256611 4 Cl s
Vector 125 Occ=0.000000D+00 E= 3.997464D+00
MO Center= -1.7D+00, -7.7D-01, -1.2D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.320057 1 S s 142 -0.944060 5 H pz
139 0.915959 5 H pz 137 -0.768469 5 H px
135 -0.709667 5 H s 22 -0.649702 1 S s
18 -0.638802 1 S pz 136 0.530484 5 H s
140 0.483512 5 H px 21 -0.445079 1 S pz
Vector 126 Occ=0.000000D+00 E= 4.097920D+00
MO Center= -1.6D+00, -7.1D-01, -1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.971771 2 C s 6 -1.180283 1 S s
135 1.117049 5 H s 142 1.057329 5 H pz
84 -0.993906 3 Cl s 139 -0.901268 5 H pz
137 -0.736381 5 H px 119 -0.726263 4 Cl s
140 0.612681 5 H px 18 0.469855 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.263574D+00
MO Center= -1.6D+00, -6.2D-01, 7.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.014901 1 S s 3 -2.560956 1 S s
5 -1.868331 1 S s 6 0.839298 1 S s
49 -0.837840 2 C s 134 0.460558 5 H s
2 0.456373 1 S s 18 0.446983 1 S pz
50 0.362201 2 C px 136 0.313473 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011243D+01
MO Center= 8.5D-01, 2.4D-01, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.274145 3 Cl s 101 2.226002 4 Cl s
49 1.952554 2 C s 65 -1.913595 3 Cl s
100 -1.873423 4 Cl s 84 -1.614915 3 Cl s
67 -1.481022 3 Cl s 119 -1.462305 4 Cl s
102 -1.448848 4 Cl s 68 1.390715 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.015497D+01
MO Center= 8.6D-01, 2.5D-01, 1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.282254 4 Cl s 66 2.234935 3 Cl s
100 1.916615 4 Cl s 65 -1.876655 3 Cl s
84 -1.657692 3 Cl s 119 1.632514 4 Cl s
102 1.465842 4 Cl s 67 -1.435055 3 Cl s
103 -1.254699 4 Cl s 68 1.224265 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767524D+01
MO Center= -1.6D+00, -6.2D-01, 9.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.226597 1 S py 8 -1.080817 1 S py
14 -0.844993 1 S py 10 -0.621218 1 S px
7 0.547433 1 S px 17 0.537531 1 S py
13 0.426540 1 S px 20 -0.300978 1 S py
16 -0.259207 1 S px 19 0.164279 1 S px
Vector 131 Occ=0.000000D+00 E= 1.782702D+01
MO Center= -1.6D+00, -6.2D-01, 1.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.381385 1 S pz 9 -1.204441 1 S pz
15 -1.022820 1 S pz 18 0.959729 1 S pz
6 -0.482833 1 S s 134 0.394060 5 H s
21 -0.323313 1 S pz 45 0.224504 2 C s
142 0.221760 5 H pz 25 0.210780 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.796863D+01
MO Center= -1.6D+00, -6.2D-01, 9.8D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.478085 1 S s 10 -1.246633 1 S px
49 -1.229690 2 C s 7 1.074878 1 S px
16 -1.071281 1 S px 13 1.000328 1 S px
45 0.974670 2 C s 6 -0.898068 1 S s
11 -0.639448 1 S py 46 -0.563753 2 C px
Vector 133 Occ=0.000000D+00 E= 2.369339D+01
MO Center= -6.8D-02, 2.4D-01, 8.9D-03, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.175537 2 C s 36 2.021069 2 C s
49 1.245681 2 C s 22 -0.795617 1 S s
45 -0.710893 2 C s 41 0.553944 2 C s
23 -0.264377 1 S px 51 -0.196245 2 C py
84 -0.187389 3 Cl s 119 -0.185479 4 Cl s
Vector 134 Occ=0.000000D+00 E= 2.610450D+01
MO Center= 8.5D-01, 2.5D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.611440 3 Cl py 70 2.584406 3 Cl py
108 2.212278 4 Cl py 105 2.189327 4 Cl py
76 -1.832155 3 Cl py 111 -1.551762 4 Cl py
79 0.951097 3 Cl py 114 0.804468 4 Cl py
82 -0.451136 3 Cl py 117 -0.383398 4 Cl py
Vector 135 Occ=0.000000D+00 E= 2.612619D+01
MO Center= 8.5D-01, 2.4D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.848547 4 Cl py 105 1.829763 4 Cl py
107 -1.543588 4 Cl px 72 1.531463 3 Cl px
104 -1.527880 4 Cl px 69 1.515911 3 Cl px
73 -1.332727 3 Cl py 70 -1.319219 3 Cl py
111 -1.299365 4 Cl py 110 1.084429 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622924D+01
MO Center= 8.5D-01, 2.4D-01, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.859029 4 Cl py 105 -1.841935 4 Cl py
73 1.767794 3 Cl py 70 1.751570 3 Cl py
111 1.317656 4 Cl py 76 -1.253106 3 Cl py
109 1.191653 4 Cl pz 106 1.180945 4 Cl pz
74 1.155627 3 Cl pz 71 1.145226 3 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.633416D+01
MO Center= 8.6D-01, 2.5D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.251769 3 Cl px 69 2.233398 3 Cl px
107 2.126723 4 Cl px 104 2.109363 4 Cl px
75 -1.611089 3 Cl px 110 -1.521831 4 Cl px
109 -1.114980 4 Cl pz 106 -1.105695 4 Cl pz
74 1.041688 3 Cl pz 71 1.032985 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.711693D+01
MO Center= 8.3D-01, 2.4D-01, -8.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.981473 3 Cl pz 74 1.982534 3 Cl pz
106 1.913088 4 Cl pz 109 1.914100 4 Cl pz
104 1.599230 4 Cl px 107 1.600410 4 Cl px
77 -1.522012 3 Cl pz 69 -1.474554 3 Cl px
72 -1.475638 3 Cl px 112 -1.470107 4 Cl pz
Vector 139 Occ=0.000000D+00 E= 2.750471D+01
MO Center= 8.3D-01, 2.4D-01, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.298672 3 Cl pz 74 2.293201 3 Cl pz
106 -2.223429 4 Cl pz 109 -2.218151 4 Cl pz
49 2.202137 2 C s 77 -1.791928 3 Cl pz
112 1.733124 4 Cl pz 45 -1.680735 2 C s
80 1.294913 3 Cl pz 115 -1.250255 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895626D+02
MO Center= -1.6D+00, -6.2D-01, 9.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880595 1 S s 1 -1.538778 1 S s
3 -1.365053 1 S s 4 0.911202 1 S s
5 -0.411135 1 S s 6 0.193468 1 S s
49 -0.182728 2 C s 18 0.093925 1 S pz
134 0.094209 5 H s 50 0.075280 2 C px
Vector 141 Occ=0.000000D+00 E= 2.162199D+02
MO Center= 8.5D-01, 2.4D-01, -5.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.371499 3 Cl s 99 1.341006 4 Cl s
63 -1.102896 3 Cl s 98 -1.078387 4 Cl s
65 -1.040259 3 Cl s 100 -1.017047 4 Cl s
66 0.711081 3 Cl s 101 0.695097 4 Cl s
49 0.461707 2 C s 84 -0.380961 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162596D+02
MO Center= 8.5D-01, 2.4D-01, 1.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.371798 4 Cl s 64 1.341337 3 Cl s
98 1.102961 4 Cl s 63 -1.078459 3 Cl s
100 1.041698 4 Cl s 65 -1.018646 3 Cl s
101 -0.713425 4 Cl s 66 0.697729 3 Cl s
84 -0.390887 3 Cl s 119 0.384861 4 Cl s
center of mass
--------------
x = 0.08407430 y = -0.01645420 z = 0.01177820
moments of inertia (a.u.)
------------------
622.583946495516 -170.305758738113 1.001541229815
-170.305758738113 1047.564999043087 16.123283152877
1.001541229815 16.123283152877 552.869870150143
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.031204 -0.792004 -0.792004 1.552804
1 0 1 0 -0.007287 1.073972 1.073972 -2.155230
1 0 0 1 -0.293575 0.062066 0.062066 -0.417708
2 2 0 0 -41.724324 -144.958747 -144.958747 248.193170
2 1 1 0 -0.666304 -43.818367 -43.818367 86.970430
2 1 0 1 1.372908 -0.938693 -0.938693 3.250295
2 0 2 0 -41.367437 -37.156431 -37.156431 32.945425
2 0 1 1 0.762591 3.472695 3.472695 -6.182798
2 0 0 2 -40.553671 -157.406624 -157.406624 274.259578
Line search:
step= 1.00 grad=-5.1D-03 hess=-3.3D-04 energy= -1357.242644 mode=negative
new step= 2.00 predicted energy= -1357.248755
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.61785906 -0.59240297 0.09358221
2 C 6.0000 -0.09037156 0.29735871 0.01446576
3 Cl 17.0000 0.80743279 0.26815552 -1.49841903
4 Cl 17.0000 0.89135615 0.16861831 1.45311655
5 H 1.0000 -1.77082007 -0.84386307 -1.20071970
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 251.5722168819
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.2861806064 -2.1032712996 -0.7308551332
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 217.3
Time prior to 1st pass: 217.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2453780888 -1.61D+03 2.00D-03 1.10D-02 218.7
d= 0,ls=0.0,diis 2 -1357.2480481612 -2.67D-03 5.67D-04 7.51D-04 220.0
d= 0,ls=0.0,diis 3 -1357.2481949610 -1.47D-04 4.65D-04 9.01D-04 221.3
d= 0,ls=0.0,diis 4 -1357.2483203588 -1.25D-04 2.90D-04 2.70D-05 222.7
d= 0,ls=0.0,diis 5 -1357.2483323183 -1.20D-05 1.15D-04 6.45D-06 224.0
d= 0,ls=0.0,diis 6 -1357.2483344602 -2.14D-06 1.03D-04 4.29D-07 225.3
d= 0,ls=0.0,diis 7 -1357.2483349481 -4.88D-07 2.59D-05 9.32D-08 226.6
d= 0,ls=0.0,diis 8 -1357.2483349781 -3.00D-08 1.01D-05 8.72D-09 228.0
d= 0,ls=0.0,diis 9 -1357.2483349802 -2.07D-09 1.77D-06 1.14D-09 229.3
Total DFT energy = -1357.248334980190
One electron energy = -2385.356000477255
Coulomb energy = 864.667015613005
Exchange-Corr. energy = -88.131566997839
Nuclear repulsion energy = 251.572216881899
Numeric. integr. density = 57.999995024698
Total iterative time = 12.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024956D+02
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024922D+02
MO Center= 8.9D-01, 1.7D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972782D+01
MO Center= -1.6D+00, -5.9D-01, 9.4D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.040816D+01
MO Center= -9.0D-02, 3.0D-01, 1.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564232 2 C s 37 0.464135 2 C s
Vector 5 Occ=2.000000D+00 E=-9.636816D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616011 3 Cl s 65 0.496379 3 Cl s
64 -0.327302 3 Cl s 63 -0.121984 3 Cl s
67 0.050456 3 Cl s 84 0.027048 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.633750D+00
MO Center= 8.9D-01, 1.7D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616023 4 Cl s 100 0.496361 4 Cl s
99 -0.327298 4 Cl s 98 -0.121982 4 Cl s
102 0.050449 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093001D+00
MO Center= -1.6D+00, -5.9D-01, 9.2D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598046 1 S s 3 0.515948 1 S s
2 -0.320409 1 S s 1 -0.119722 1 S s
5 0.046150 1 S s
Vector 8 Occ=2.000000D+00 E=-7.361531D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.070224 3 Cl pz 69 -0.622686 3 Cl px
74 0.290117 3 Cl pz 72 -0.168799 3 Cl px
77 0.039927 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.358461D+00
MO Center= 8.9D-01, 1.7D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.026046 4 Cl pz 104 0.690462 4 Cl px
109 0.278140 4 Cl pz 107 0.187171 4 Cl px
105 -0.060332 4 Cl py 112 0.038289 4 Cl pz
110 0.025747 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.355935D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.042692 3 Cl px 71 0.608560 3 Cl pz
72 0.282538 3 Cl px 70 0.278647 3 Cl py
74 0.164901 3 Cl pz 73 0.075505 3 Cl py
75 0.037656 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.355274D+00
MO Center= 8.1D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.207317 3 Cl py 73 0.327131 3 Cl py
69 -0.244456 3 Cl px 71 -0.133960 3 Cl pz
72 -0.066237 3 Cl px 76 0.043512 3 Cl py
74 -0.036297 3 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.352895D+00
MO Center= 8.9D-01, 1.7D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.009945 4 Cl px 106 -0.663531 4 Cl pz
105 0.273654 4 Cl py 107 0.273664 4 Cl px
109 -0.179797 4 Cl pz 108 0.074153 4 Cl py
110 0.036503 4 Cl px
Vector 13 Occ=2.000000D+00 E=-7.352147D+00
MO Center= 8.9D-01, 1.7D-01, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.206969 4 Cl py 108 0.327036 4 Cl py
106 0.201768 4 Cl pz 104 -0.194470 4 Cl px
109 0.054669 4 Cl pz 107 -0.052693 4 Cl px
111 0.043503 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014694D+00
MO Center= -1.6D+00, -5.9D-01, 9.4D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.493842 1 S pz 10 0.407206 1 S px
11 0.303957 1 S py 9 0.264152 1 S pz
7 0.217821 1 S px 8 0.162590 1 S py
15 0.038962 1 S pz 13 0.032750 1 S px
Vector 15 Occ=2.000000D+00 E=-6.012198D+00
MO Center= -1.6D+00, -5.9D-01, 9.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.503305 1 S pz 10 -0.451197 1 S px
9 0.269426 1 S pz 7 -0.241529 1 S px
11 -0.212968 1 S py 8 -0.114021 1 S py
15 0.038935 1 S pz 13 -0.035502 1 S px
Vector 16 Occ=2.000000D+00 E=-6.008266D+00
MO Center= -1.6D+00, -5.9D-01, 9.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.604054 1 S py 10 -0.364474 1 S px
8 0.323640 1 S py 7 -0.195263 1 S px
12 -0.071198 1 S pz 14 0.045022 1 S py
9 -0.038157 1 S pz 13 -0.027336 1 S px
Vector 17 Occ=2.000000D+00 E=-8.044416D-01
MO Center= 4.5D-01, 1.6D-01, -4.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.351367 4 Cl s 67 0.347598 3 Cl s
103 0.318049 4 Cl s 68 0.313754 3 Cl s
41 0.247936 2 C s 101 -0.238713 4 Cl s
66 -0.236083 3 Cl s 5 0.142865 1 S s
100 -0.118205 4 Cl s 65 -0.116987 3 Cl s
Vector 18 Occ=2.000000D+00 E=-7.336288D-01
MO Center= 7.4D-01, 2.2D-01, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.439797 3 Cl s 102 -0.432653 4 Cl s
68 0.407106 3 Cl s 103 -0.398279 4 Cl s
66 -0.294992 3 Cl s 101 0.290155 4 Cl s
65 -0.146551 3 Cl s 100 0.144069 4 Cl s
44 -0.089375 2 C pz 64 0.074492 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.622763D-01
MO Center= -1.1D+00, -3.9D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.557212 1 S s 6 0.355895 1 S s
4 -0.319369 1 S s 67 -0.178188 3 Cl s
3 -0.172627 1 S s 68 -0.173062 3 Cl s
102 -0.171134 4 Cl s 103 -0.168106 4 Cl s
66 0.118402 3 Cl s 49 -0.114067 2 C s
Vector 20 Occ=2.000000D+00 E=-4.611343D-01
MO Center= -5.4D-02, -4.6D-02, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.337059 2 C s 45 0.305363 2 C s
103 -0.245562 4 Cl s 68 -0.218091 3 Cl s
102 -0.212061 4 Cl s 5 -0.195871 1 S s
67 -0.180467 3 Cl s 115 -0.160743 4 Cl pz
6 -0.157894 1 S s 80 0.154131 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.434455D-01
MO Center= -2.8D-01, -9.7D-02, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.254323 3 Cl pz 18 -0.227673 1 S pz
71 -0.162587 3 Cl pz 68 -0.156032 3 Cl s
134 0.154522 5 H s 113 0.148074 4 Cl px
78 -0.141325 3 Cl px 44 -0.139213 2 C pz
15 -0.130061 1 S pz 6 -0.128338 1 S s
Vector 22 Occ=2.000000D+00 E=-3.077715D-01
MO Center= 1.8D-01, 4.2D-02, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.309426 4 Cl pz 78 -0.226671 3 Cl px
106 -0.198263 4 Cl pz 16 0.173791 1 S px
42 -0.155266 2 C px 118 0.153499 4 Cl pz
44 -0.152115 2 C pz 112 0.146668 4 Cl pz
69 0.143201 3 Cl px 103 0.133939 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.683181D-01
MO Center= 3.4D-01, 1.9D-01, -5.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.310326 3 Cl py 114 0.287639 4 Cl py
70 -0.192178 3 Cl py 82 0.181224 3 Cl py
105 -0.178204 4 Cl py 43 0.174434 2 C py
117 0.165002 4 Cl py 76 0.143140 3 Cl py
111 0.132619 4 Cl py 16 -0.126529 1 S px
Vector 24 Occ=2.000000D+00 E=-2.553545D-01
MO Center= -5.6D-01, -2.6D-01, -8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.301410 1 S s 18 0.266092 1 S pz
80 0.251608 3 Cl pz 113 0.224746 4 Cl px
5 0.220952 1 S s 134 -0.181624 5 H s
71 -0.157446 3 Cl pz 15 0.156591 1 S pz
83 0.147169 3 Cl pz 104 -0.142273 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.058019D-01
MO Center= 7.1D-01, 1.6D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.364458 4 Cl py 79 -0.322319 3 Cl py
117 0.246803 4 Cl py 105 -0.224087 4 Cl py
82 -0.219895 3 Cl py 70 0.198416 3 Cl py
113 0.187926 4 Cl px 111 0.170064 4 Cl py
78 0.153812 3 Cl px 76 -0.150874 3 Cl py
Vector 26 Occ=2.000000D+00 E=-1.987547D-01
MO Center= 2.7D-01, 2.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.296442 4 Cl px 79 0.243968 3 Cl py
116 0.210713 4 Cl px 78 0.196102 3 Cl px
104 -0.181250 4 Cl px 82 0.168452 3 Cl py
115 -0.159877 4 Cl pz 16 0.157894 1 S px
17 0.158435 1 S py 70 -0.149246 3 Cl py
Vector 27 Occ=2.000000D+00 E=-1.874106D-01
MO Center= 5.8D-01, 1.6D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.359969 3 Cl px 115 0.270846 4 Cl pz
81 0.267214 3 Cl px 80 0.256508 3 Cl pz
69 -0.218465 3 Cl px 113 -0.208617 4 Cl px
83 0.185430 3 Cl pz 118 0.185829 4 Cl pz
106 -0.167431 4 Cl pz 75 0.166168 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.513734D-01
MO Center= -1.0D+00, -3.5D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.386843 1 S py 16 -0.300525 1 S px
20 0.240257 1 S py 114 -0.212069 4 Cl py
14 0.188392 1 S py 19 -0.183178 1 S px
79 -0.172289 3 Cl py 117 -0.164785 4 Cl py
13 -0.152217 1 S px 82 -0.135439 3 Cl py
Vector 29 Occ=2.000000D+00 E=-2.851280D-03
MO Center= -2.4D-01, 1.4D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.410931 2 C py 51 0.381503 2 C py
43 0.303411 2 C py 45 0.302727 2 C s
17 -0.247114 1 S py 20 -0.214738 1 S py
39 0.202564 2 C py 84 0.189649 3 Cl s
50 -0.172758 2 C px 117 -0.169759 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.257226D-01
MO Center= -2.6D+00, -1.1D+00, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.416631 2 C s 22 6.859507 1 S s
136 -4.914657 5 H s 84 2.838592 3 Cl s
25 -2.109832 1 S pz 119 1.606618 4 Cl s
51 1.213553 2 C py 23 1.198016 1 S px
85 -0.719147 3 Cl px 87 0.709366 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.598491D-01
MO Center= 1.7D-01, -1.3D-01, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.978079 3 Cl s 22 3.660090 1 S s
50 2.925082 2 C px 49 2.769589 2 C s
119 -2.564532 4 Cl s 23 2.104684 1 S px
87 -1.877890 3 Cl pz 24 1.484332 1 S py
122 1.276284 4 Cl pz 85 0.950574 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.660603D-01
MO Center= -3.2D-01, -2.3D-01, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.434160 4 Cl s 49 -2.344893 2 C s
122 -1.888877 4 Cl pz 22 -1.648287 1 S s
52 -1.530208 2 C pz 84 -1.258343 3 Cl s
136 1.233226 5 H s 50 -1.186912 2 C px
120 -1.058231 4 Cl px 23 0.874884 1 S px
Vector 33 Occ=0.000000D+00 E= 1.715688D-01
MO Center= -1.4D-01, -2.2D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.183934 2 C s 84 -4.341985 3 Cl s
52 -2.405179 2 C pz 22 -2.376529 1 S s
87 -1.968247 3 Cl pz 23 -1.865005 1 S px
136 -1.421083 5 H s 85 1.322986 3 Cl px
119 1.177540 4 Cl s 24 -0.990311 1 S py
Vector 34 Occ=0.000000D+00 E= 1.845567D-01
MO Center= -1.5D+00, -7.0D-02, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.638151 2 C s 22 -5.493089 1 S s
119 -2.828582 4 Cl s 52 2.272377 2 C pz
24 -1.894374 1 S py 50 -1.882824 2 C px
120 1.337129 4 Cl px 84 1.254752 3 Cl s
25 -1.200255 1 S pz 51 -1.163726 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885161D-01
MO Center= -1.3D+00, -1.4D+00, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.584889 2 C s 119 -3.040345 4 Cl s
52 1.966715 2 C pz 25 -1.696000 1 S pz
24 1.346972 1 S py 51 -1.137744 2 C py
23 -1.078514 1 S px 122 1.015923 4 Cl pz
20 -0.883386 1 S py 50 0.841386 2 C px
Vector 36 Occ=0.000000D+00 E= 2.124201D-01
MO Center= 1.1D+00, 4.5D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.947224 2 C s 22 4.914666 1 S s
136 -1.798949 5 H s 84 1.426152 3 Cl s
25 -1.354218 1 S pz 119 1.193697 4 Cl s
51 1.129405 2 C py 122 -0.825393 4 Cl pz
87 0.773942 3 Cl pz 19 0.706413 1 S px
Vector 37 Occ=0.000000D+00 E= 2.228466D-01
MO Center= 8.0D-01, 5.7D-02, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.818468 1 S s 49 -1.915934 2 C s
121 -1.544534 4 Cl py 86 -1.488678 3 Cl py
136 -1.418511 5 H s 51 1.357933 2 C py
50 1.279562 2 C px 24 1.056061 1 S py
25 -1.052191 1 S pz 82 0.629009 3 Cl py
Vector 38 Occ=0.000000D+00 E= 2.282580D-01
MO Center= 6.5D-02, -2.5D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.359991 1 S s 49 -7.099679 2 C s
136 -3.227076 5 H s 50 2.937042 2 C px
51 2.377338 2 C py 25 -2.289513 1 S pz
23 1.757495 1 S px 121 -1.424987 4 Cl py
85 -1.108289 3 Cl px 135 -0.735275 5 H s
Vector 39 Occ=0.000000D+00 E= 2.346690D-01
MO Center= 2.6D-02, 1.0D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.758615 1 S s 49 -5.886046 2 C s
50 2.686066 2 C px 23 2.188469 1 S px
51 1.978891 2 C py 136 -1.717460 5 H s
25 -1.689482 1 S pz 86 -1.124923 3 Cl py
135 -1.125601 5 H s 119 -1.118623 4 Cl s
Vector 40 Occ=0.000000D+00 E= 2.466695D-01
MO Center= -5.0D-01, -3.5D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.252951 1 S s 136 -6.035092 5 H s
49 -3.428134 2 C s 25 -2.711615 1 S pz
50 2.647504 2 C px 85 -1.842156 3 Cl px
51 1.707447 2 C py 52 1.544650 2 C pz
87 -1.468749 3 Cl pz 84 1.211078 3 Cl s
Vector 41 Occ=0.000000D+00 E= 2.508202D-01
MO Center= 2.2D-02, -1.2D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.685454 1 S s 136 -4.148564 5 H s
25 -3.385669 1 S pz 120 -1.975361 4 Cl px
50 1.420360 2 C px 122 1.290836 4 Cl pz
21 1.268265 1 S pz 85 1.118746 3 Cl px
23 -1.000706 1 S px 135 0.978798 5 H s
Vector 42 Occ=0.000000D+00 E= 2.660648D-01
MO Center= -5.2D-01, -1.6D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.920928 2 C s 84 -5.926844 3 Cl s
22 -4.105287 1 S s 119 -2.726062 4 Cl s
23 -2.368425 1 S px 50 2.171729 2 C px
122 1.858701 4 Cl pz 52 -1.815350 2 C pz
87 -1.809934 3 Cl pz 45 -1.600612 2 C s
Vector 43 Occ=0.000000D+00 E= 2.757318D-01
MO Center= -6.2D-01, 8.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 12.028313 4 Cl s 52 -9.634080 2 C pz
49 -7.100900 2 C s 84 -4.570012 3 Cl s
50 -3.093471 2 C px 120 -1.777805 4 Cl px
85 1.572787 3 Cl px 122 -1.348172 4 Cl pz
121 1.231699 4 Cl py 25 1.103562 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.894863D-01
MO Center= -2.2D-01, 5.9D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -8.862875 3 Cl s 50 8.555379 2 C px
49 6.827009 2 C s 119 -5.176314 4 Cl s
22 4.381282 1 S s 52 -2.871031 2 C pz
24 1.883505 1 S py 87 -1.355435 3 Cl pz
122 1.333400 4 Cl pz 25 0.841349 1 S pz
Vector 45 Occ=0.000000D+00 E= 2.932797D-01
MO Center= -2.3D-01, 6.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.387432 2 C py 22 3.202867 1 S s
52 2.745460 2 C pz 119 -2.443783 4 Cl s
84 1.815892 3 Cl s 86 1.517686 3 Cl py
121 1.202508 4 Cl py 135 -1.141558 5 H s
24 1.119107 1 S py 25 -1.102305 1 S pz
Vector 46 Occ=0.000000D+00 E= 3.092188D-01
MO Center= -6.8D-01, -3.3D-01, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.414252 1 S s 49 -2.918675 2 C s
19 1.874892 1 S px 84 -1.725326 3 Cl s
46 1.276805 2 C px 51 1.268524 2 C py
50 1.174151 2 C px 6 1.085579 1 S s
20 1.077014 1 S py 119 -0.892547 4 Cl s
Vector 47 Occ=0.000000D+00 E= 3.167874D-01
MO Center= 2.5D-01, -6.5D-02, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.093134 2 C s 84 -5.725653 3 Cl s
119 -4.891653 4 Cl s 136 2.070573 5 H s
22 -2.059789 1 S s 25 1.924853 1 S pz
52 -1.836258 2 C pz 51 -1.734098 2 C py
50 1.480616 2 C px 85 1.483731 3 Cl px
Vector 48 Occ=0.000000D+00 E= 3.289565D-01
MO Center= -2.3D-01, 1.3D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 19.620748 1 S s 49 -19.611784 2 C s
50 6.658679 2 C px 51 5.167481 2 C py
23 4.170525 1 S px 119 3.009774 4 Cl s
136 -2.629531 5 H s 24 2.382957 1 S py
84 -2.062281 3 Cl s 25 -1.619550 1 S pz
Vector 49 Occ=0.000000D+00 E= 3.423073D-01
MO Center= 3.3D-01, 2.1D-01, 8.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -15.240733 4 Cl s 49 14.303765 2 C s
52 4.719468 2 C pz 122 4.069599 4 Cl pz
50 3.727908 2 C px 120 2.810050 4 Cl px
103 1.410432 4 Cl s 135 1.384710 5 H s
22 -1.076758 1 S s 6 -0.912563 1 S s
Vector 50 Occ=0.000000D+00 E= 3.512886D-01
MO Center= 1.4D-01, 3.3D-02, -6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.034627 2 C s 84 -20.436840 3 Cl s
22 -12.235365 1 S s 52 -7.552034 2 C pz
87 -4.622997 3 Cl pz 51 -3.706251 2 C py
85 3.324165 3 Cl px 136 2.924714 5 H s
25 2.497665 1 S pz 23 -1.952774 1 S px
Vector 51 Occ=0.000000D+00 E= 4.747489D-01
MO Center= -1.9D+00, -6.7D-01, 5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.138281 1 S s 49 -2.798393 2 C s
25 -2.715945 1 S pz 21 2.655700 1 S pz
136 -1.346178 5 H s 84 1.221094 3 Cl s
19 -0.934738 1 S px 23 0.879539 1 S px
6 -0.704029 1 S s 18 -0.705824 1 S pz
Vector 52 Occ=0.000000D+00 E= 4.984988D-01
MO Center= -1.8D+00, -4.9D-01, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.027037 2 C s 20 1.970059 1 S py
19 -1.787191 1 S px 22 -1.399647 1 S s
24 -1.292388 1 S py 23 0.957206 1 S px
84 -0.917715 3 Cl s 17 -0.749769 1 S py
16 0.646804 1 S px 25 0.647351 1 S pz
Vector 53 Occ=0.000000D+00 E= 5.044103D-01
MO Center= -1.1D+00, -6.4D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.080759 2 C s 22 8.625749 1 S s
84 3.384555 3 Cl s 136 -2.391918 5 H s
25 -2.108235 1 S pz 19 2.074318 1 S px
50 2.075100 2 C px 20 1.901206 1 S py
51 1.894769 2 C py 52 1.383288 2 C pz
Vector 54 Occ=0.000000D+00 E= 5.208531D-01
MO Center= -1.5D-01, -2.3D-01, -7.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.748943 1 S s 49 -2.129984 2 C s
119 1.440980 4 Cl s 136 -1.354453 5 H s
19 1.338684 1 S px 135 1.246004 5 H s
84 -1.233554 3 Cl s 50 1.168318 2 C px
51 1.021394 2 C py 118 0.999023 4 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.700794D-01
MO Center= -1.0D+00, -2.7D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.814234 2 C s 119 -3.395794 4 Cl s
22 -3.218218 1 S s 52 2.493716 2 C pz
84 1.836564 3 Cl s 135 1.257321 5 H s
120 0.801874 4 Cl px 23 -0.680651 1 S px
48 -0.659331 2 C pz 21 0.653984 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.873266D-01
MO Center= -6.3D-01, -3.2D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.071451 2 C s 84 -4.007775 3 Cl s
22 -3.623305 1 S s 52 -2.974055 2 C pz
135 2.485967 5 H s 21 1.569495 1 S pz
45 1.142075 2 C s 83 -1.076621 3 Cl pz
119 1.001196 4 Cl s 81 0.992932 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.913749D-01
MO Center= 4.5D-02, -1.6D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.009523 2 C s 22 -1.960387 1 S s
135 -1.863765 5 H s 19 -1.818021 1 S px
136 1.672717 5 H s 21 -1.597224 1 S pz
25 1.106690 1 S pz 20 -0.947020 1 S py
116 0.859222 4 Cl px 118 0.852822 4 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.141262D-01
MO Center= -5.9D-02, 3.6D-02, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.589875 4 Cl s 49 -3.344022 2 C s
50 -2.655492 2 C px 52 -1.949965 2 C pz
22 -1.622938 1 S s 118 -1.313281 4 Cl pz
135 -1.241382 5 H s 136 0.878344 5 H s
85 0.835708 3 Cl px 87 0.788182 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.170367D-01
MO Center= 3.1D-01, 1.4D-01, -6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -4.698815 3 Cl s 49 4.431160 2 C s
52 -2.284793 2 C pz 50 1.845098 2 C px
83 -1.452275 3 Cl pz 118 -1.065368 4 Cl pz
82 0.942095 3 Cl py 122 0.942527 4 Cl pz
135 0.943539 5 H s 21 0.904955 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.300952D-01
MO Center= 9.0D-01, 1.9D-01, 6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.223329 1 S s 118 -1.569778 4 Cl pz
46 -1.512572 2 C px 83 1.422794 3 Cl pz
136 -1.337403 5 H s 50 1.244528 2 C px
25 -1.023848 1 S pz 122 1.011989 4 Cl pz
87 -0.790610 3 Cl pz 81 0.772716 3 Cl px
Vector 61 Occ=0.000000D+00 E= 6.373653D-01
MO Center= 7.4D-01, 1.6D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.860274 2 C s 119 -1.304340 4 Cl s
22 -1.287062 1 S s 117 1.115138 4 Cl py
82 -1.086232 3 Cl py 86 0.936214 3 Cl py
83 -0.855618 3 Cl pz 121 -0.837438 4 Cl py
136 0.764759 5 H s 81 -0.737467 3 Cl px
Vector 62 Occ=0.000000D+00 E= 6.404556D-01
MO Center= 7.7D-01, 3.3D-01, 2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.719385 1 S s 50 1.618491 2 C px
117 -1.523882 4 Cl py 84 -1.395407 3 Cl s
82 -1.190147 3 Cl py 119 -1.181853 4 Cl s
121 0.892269 4 Cl py 20 0.727377 1 S py
114 0.711723 4 Cl py 86 0.656432 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.547904D-01
MO Center= 1.1D+00, 1.6D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.867766 2 C pz 116 1.851599 4 Cl px
84 1.691108 3 Cl s 81 -1.551017 3 Cl px
119 -1.101027 4 Cl s 120 -0.812755 4 Cl px
103 -0.783448 4 Cl s 85 0.717674 3 Cl px
117 -0.675621 4 Cl py 83 0.670802 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.720434D-01
MO Center= 3.2D-01, 1.4D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.505235 2 C s 22 -3.634310 1 S s
84 -3.082648 3 Cl s 119 -2.638217 4 Cl s
46 1.725507 2 C px 51 -1.714022 2 C py
81 1.022728 3 Cl px 83 -1.006539 3 Cl pz
116 0.870195 4 Cl px 23 -0.849380 1 S px
Vector 65 Occ=0.000000D+00 E= 6.841479D-01
MO Center= 2.5D-01, 1.7D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.017170 2 C s 119 -1.467564 4 Cl s
22 -1.204910 1 S s 48 1.097776 2 C pz
118 0.689667 4 Cl pz 82 -0.663445 3 Cl py
84 -0.626903 3 Cl s 51 -0.588818 2 C py
117 0.548035 4 Cl py 86 0.497212 3 Cl py
Vector 66 Occ=0.000000D+00 E= 7.101420D-01
MO Center= 4.3D-01, 1.3D-02, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.327106 2 C s 22 -6.356571 1 S s
84 -3.983910 3 Cl s 119 -3.675490 4 Cl s
51 -2.228069 2 C py 136 1.862884 5 H s
25 1.319380 1 S pz 23 -0.981184 1 S px
19 -0.846763 1 S px 21 -0.793812 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.343482D-01
MO Center= 8.2D-02, 3.0D-02, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.356757 2 C s 84 -2.037832 3 Cl s
119 -2.034595 4 Cl s 22 1.171293 1 S s
50 1.059814 2 C px 45 0.976084 2 C s
46 0.891940 2 C px 118 0.674590 4 Cl pz
83 -0.643354 3 Cl pz 135 0.614337 5 H s
Vector 68 Occ=0.000000D+00 E= 7.348785D-01
MO Center= 6.7D-01, 1.2D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.538061 1 S s 49 -2.188502 2 C s
136 -0.807376 5 H s 51 0.772921 2 C py
82 0.624047 3 Cl py 21 0.592384 1 S pz
48 0.548566 2 C pz 45 0.523216 2 C s
129 0.511505 4 Cl d -1 25 -0.508851 1 S pz
Vector 69 Occ=0.000000D+00 E= 7.465183D-01
MO Center= 3.7D-01, 1.8D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.022466 4 Cl s 84 -1.626863 3 Cl s
22 -1.463716 1 S s 48 -1.357687 2 C pz
52 -1.205004 2 C pz 49 -1.129838 2 C s
136 1.067326 5 H s 83 -0.847876 3 Cl pz
45 0.791806 2 C s 122 -0.746200 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.490809D-01
MO Center= 3.9D-01, 2.0D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.287550 3 Cl s 49 -2.712195 2 C s
48 1.166174 2 C pz 52 1.097904 2 C pz
45 0.946968 2 C s 87 0.827659 3 Cl pz
19 -0.802353 1 S px 51 0.803943 2 C py
47 -0.794873 2 C py 50 -0.770037 2 C px
Vector 71 Occ=0.000000D+00 E= 8.020874D-01
MO Center= -1.2D+00, -4.9D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.488063 2 C s 6 -3.743818 1 S s
84 -2.694249 3 Cl s 135 2.158015 5 H s
136 -1.771785 5 H s 5 1.443818 1 S s
22 0.963921 1 S s 21 0.947095 1 S pz
119 -0.873082 4 Cl s 87 -0.845580 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.509375D-01
MO Center= 1.0D-01, -2.0D-02, -5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.704213 3 Cl s 119 -1.103329 4 Cl s
21 -1.062822 1 S pz 48 1.045319 2 C pz
83 0.934745 3 Cl pz 85 -0.799506 3 Cl px
52 0.784540 2 C pz 118 0.785978 4 Cl pz
120 0.727297 4 Cl px 81 0.683658 3 Cl px
Vector 73 Occ=0.000000D+00 E= 9.091311D-01
MO Center= -3.4D-01, 1.4D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.624344 3 Cl s 49 2.296919 2 C s
6 -1.682139 1 S s 22 -1.537813 1 S s
52 1.315696 2 C pz 119 -1.313483 4 Cl s
47 -1.208087 2 C py 45 -1.157432 2 C s
50 -1.122569 2 C px 25 -1.013873 1 S pz
Vector 74 Occ=0.000000D+00 E= 9.258935D-01
MO Center= 1.3D-01, 3.5D-01, 4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.344410 2 C s 22 4.261269 1 S s
119 -2.941831 4 Cl s 84 1.990387 3 Cl s
45 1.833230 2 C s 50 1.711271 2 C px
52 1.395372 2 C pz 23 1.287989 1 S px
47 1.069983 2 C py 48 1.061027 2 C pz
Vector 75 Occ=0.000000D+00 E= 9.460965D-01
MO Center= -5.2D-01, 4.4D-02, 4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.887908 2 C s 6 3.033277 1 S s
119 -2.804184 4 Cl s 46 2.540031 2 C px
22 -2.479444 1 S s 84 -2.357119 3 Cl s
136 1.519430 5 H s 25 1.205176 1 S pz
5 -1.100543 1 S s 134 -0.959578 5 H s
Vector 76 Occ=0.000000D+00 E= 9.643308D-01
MO Center= -1.3D-01, -7.4D-02, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.690282 3 Cl s 49 3.625852 2 C s
6 -2.516998 1 S s 119 -1.535993 4 Cl s
45 1.451493 2 C s 50 1.260425 2 C px
134 1.205838 5 H s 22 1.154729 1 S s
5 0.976839 1 S s 52 -0.733123 2 C pz
Vector 77 Occ=0.000000D+00 E= 1.007708D+00
MO Center= -7.8D-01, -1.9D-01, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.296194 2 C s 6 -2.841438 1 S s
84 -1.953178 3 Cl s 45 1.576247 2 C s
46 -1.568463 2 C px 48 1.566170 2 C pz
22 -1.332864 1 S s 47 -1.137668 2 C py
52 -1.141112 2 C pz 19 -0.940067 1 S px
Vector 78 Occ=0.000000D+00 E= 1.030958D+00
MO Center= -5.6D-01, -4.3D-02, 9.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.067007 2 C s 119 -3.357414 4 Cl s
6 -1.987977 1 S s 48 -1.648169 2 C pz
52 1.561284 2 C pz 103 1.547537 4 Cl s
46 -1.475561 2 C px 22 -0.863441 1 S s
135 0.850108 5 H s 47 -0.745138 2 C py
Vector 79 Occ=0.000000D+00 E= 1.040219D+00
MO Center= -6.2D-01, 5.4D-02, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.305422 1 S s 50 2.981153 2 C px
49 -2.609450 2 C s 46 -2.481965 2 C px
84 -1.414771 3 Cl s 51 1.399303 2 C py
45 1.107762 2 C s 119 -1.107469 4 Cl s
103 0.963591 4 Cl s 5 -0.871676 1 S s
Vector 80 Occ=0.000000D+00 E= 1.053234D+00
MO Center= -7.4D-01, -1.4D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.235812 3 Cl s 48 -2.462894 2 C pz
52 2.464074 2 C pz 49 -2.207438 2 C s
68 -1.576784 3 Cl s 22 1.335868 1 S s
119 -1.339687 4 Cl s 25 -1.040634 1 S pz
6 -1.016103 1 S s 103 0.893519 4 Cl s
Vector 81 Occ=0.000000D+00 E= 1.105475D+00
MO Center= -1.3D+00, -5.6D-01, -6.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.416148 2 C s 84 -4.757148 3 Cl s
6 -3.146287 1 S s 22 -2.582686 1 S s
45 2.099721 2 C s 52 -1.596558 2 C pz
19 -1.542678 1 S px 5 1.098034 1 S s
51 -1.071498 2 C py 87 -1.042642 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.120651D+00
MO Center= -3.7D-02, -2.7D-01, 2.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.389192 2 C s 22 -4.204742 1 S s
45 -3.689291 2 C s 6 2.320260 1 S s
41 1.745249 2 C s 47 1.671304 2 C py
23 -1.468055 1 S px 119 -1.447834 4 Cl s
51 -1.338264 2 C py 84 -1.040301 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.281435D+00
MO Center= 1.0D-01, 1.0D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.171561 4 Cl s 22 -1.761850 1 S s
102 1.377163 4 Cl s 103 -1.368735 4 Cl s
84 1.259399 3 Cl s 68 -1.162972 3 Cl s
67 1.123305 3 Cl s 50 -1.010687 2 C px
62 -0.842829 2 C d 2 23 -0.708428 1 S px
Vector 84 Occ=0.000000D+00 E= 1.308178D+00
MO Center= 1.7D-01, 8.2D-02, -4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.047543 3 Cl s 119 -1.997860 4 Cl s
59 -1.093831 2 C d -1 52 1.077651 2 C pz
67 1.062454 3 Cl s 68 -1.057939 3 Cl s
102 -1.003077 4 Cl s 103 0.811653 4 Cl s
87 0.749807 3 Cl pz 48 0.651189 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.356010D+00
MO Center= 2.3D-02, 8.2D-02, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.788691 2 C px 6 2.575836 1 S s
22 -2.464922 1 S s 119 1.928043 4 Cl s
103 -1.775192 4 Cl s 45 -1.725767 2 C s
50 -1.424247 2 C px 58 -1.292452 2 C d -2
16 1.040435 1 S px 102 1.003996 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.394295D+00
MO Center= 5.1D-01, 1.8D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.960725 3 Cl s 84 -3.700615 3 Cl s
48 2.757807 2 C pz 103 -2.578237 4 Cl s
119 2.480812 4 Cl s 52 -2.199918 2 C pz
67 -2.003100 3 Cl s 83 1.306598 3 Cl pz
87 -1.306427 3 Cl pz 102 1.282339 4 Cl s
Vector 87 Occ=0.000000D+00 E= 1.479972D+00
MO Center= 4.0D-01, 2.8D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.946539 2 C s 49 -5.036148 2 C s
103 -4.233166 4 Cl s 119 2.823557 4 Cl s
6 -2.458756 1 S s 84 1.755462 3 Cl s
68 -1.674641 3 Cl s 102 1.596998 4 Cl s
41 -1.550598 2 C s 118 1.511124 4 Cl pz
Vector 88 Occ=0.000000D+00 E= 1.494397D+00
MO Center= -3.8D-01, 3.5D-02, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.457933 1 S s 103 -2.945989 4 Cl s
46 2.888223 2 C px 60 1.608659 2 C d 0
22 -1.318616 1 S s 50 -1.323748 2 C px
119 1.306458 4 Cl s 18 -1.286824 1 S pz
135 -1.283477 5 H s 142 -1.274993 5 H pz
Vector 89 Occ=0.000000D+00 E= 1.518642D+00
MO Center= -3.2D-01, 8.9D-02, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.136519 3 Cl s 45 -2.806471 2 C s
48 2.556530 2 C pz 61 -1.685506 2 C d 1
83 1.427578 3 Cl pz 46 -1.336273 2 C px
49 1.230636 2 C s 80 1.218691 3 Cl pz
6 1.210161 1 S s 60 -1.210538 2 C d 0
Vector 90 Occ=0.000000D+00 E= 1.542213D+00
MO Center= -1.1D+00, -3.2D-01, -6.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.950292 2 C s 134 2.482915 5 H s
142 2.385747 5 H pz 18 2.363972 1 S pz
135 2.018379 5 H s 103 -1.842347 4 Cl s
48 1.747488 2 C pz 33 -1.708799 1 S d 0
6 -1.641191 1 S s 84 -1.516539 3 Cl s
Vector 91 Occ=0.000000D+00 E= 1.898633D+00
MO Center= -1.6D+00, -5.7D-01, 8.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.866241 1 S py 14 -1.596099 1 S py
20 -1.109194 1 S py 16 -0.928449 1 S px
13 0.845869 1 S px 19 0.641057 1 S px
119 0.635258 4 Cl s 50 -0.470903 2 C px
24 0.455902 1 S py 23 -0.426240 1 S px
Vector 92 Occ=0.000000D+00 E= 2.009824D+00
MO Center= -1.6D+00, -5.5D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.390295 1 S pz 6 -1.935411 1 S s
15 -1.837127 1 S pz 134 1.794746 5 H s
21 -1.191232 1 S pz 45 0.982260 2 C s
142 0.853928 5 H pz 33 -0.718466 1 S d 0
25 0.654408 1 S pz 61 -0.492615 2 C d 1
Vector 93 Occ=0.000000D+00 E= 2.147955D+00
MO Center= -1.5D+00, -5.5D-01, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.587973 1 S s 49 -3.564753 2 C s
16 -2.993030 1 S px 45 2.510480 2 C s
6 -2.260453 1 S s 17 -1.743545 1 S py
46 -1.724912 2 C px 50 1.651271 2 C px
13 1.592106 1 S px 136 -1.403651 5 H s
Vector 94 Occ=0.000000D+00 E= 2.394142D+00
MO Center= -1.2D+00, -4.7D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.851529 1 S d -1 119 -0.821593 4 Cl s
32 -0.646917 1 S d -1 52 0.562140 2 C pz
49 0.543648 2 C s 29 0.531781 1 S d 1
84 0.518095 3 Cl s 111 -0.447234 4 Cl py
114 0.446192 4 Cl py 34 -0.387470 1 S d 1
Vector 95 Occ=0.000000D+00 E= 2.397011D+00
MO Center= -1.3D+00, -4.5D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.028601 2 C s 28 -0.791567 1 S d 0
33 0.771366 1 S d 0 6 0.735718 1 S s
134 -0.690202 5 H s 119 -0.528718 4 Cl s
21 -0.462869 1 S pz 26 -0.460943 1 S d -2
45 -0.453910 2 C s 110 -0.394172 4 Cl px
Vector 96 Occ=0.000000D+00 E= 2.439510D+00
MO Center= -9.3D-01, -3.8D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.618700 2 C s 30 0.821129 1 S d 2
35 -0.688374 1 S d 2 119 -0.675376 4 Cl s
79 -0.646601 3 Cl py 114 -0.645240 4 Cl py
111 0.626982 4 Cl py 76 0.613756 3 Cl py
84 -0.609410 3 Cl s 113 -0.421582 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.469472D+00
MO Center= 2.0D-01, 6.2D-02, -4.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.471604 3 Cl py 76 1.384050 3 Cl py
114 -0.915780 4 Cl py 111 0.861124 4 Cl py
82 0.812331 3 Cl py 70 -0.548960 3 Cl py
117 0.500718 4 Cl py 49 0.485046 2 C s
22 -0.437868 1 S s 86 -0.367874 3 Cl py
Vector 98 Occ=0.000000D+00 E= 2.472362D+00
MO Center= 5.1D-01, 1.2D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.286288 3 Cl px 75 1.227196 3 Cl px
81 0.904048 3 Cl px 113 0.892407 4 Cl px
110 -0.872543 4 Cl px 115 -0.874987 4 Cl pz
112 0.762389 4 Cl pz 80 -0.756207 3 Cl pz
77 0.659703 3 Cl pz 116 -0.642047 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.482062D+00
MO Center= 8.5D-02, -6.6D-02, 3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.387556 4 Cl py 111 1.298534 4 Cl py
79 0.905328 3 Cl py 76 -0.842492 3 Cl py
117 0.786605 4 Cl py 84 0.762334 3 Cl s
82 -0.565740 3 Cl py 105 -0.513863 4 Cl py
27 0.474199 1 S d -1 49 -0.432005 2 C s
Vector 100 Occ=0.000000D+00 E= 2.526179D+00
MO Center= 5.1D-01, 7.9D-02, 8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.148171 2 C s 78 -1.108825 3 Cl px
113 -1.109579 4 Cl px 134 -1.011710 5 H s
110 0.967704 4 Cl px 75 0.962056 3 Cl px
115 0.771001 4 Cl pz 112 -0.756490 4 Cl pz
33 0.615669 1 S d 0 116 0.592709 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.539794D+00
MO Center= 3.2D-01, 1.0D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.473537 2 C s 84 -1.335076 3 Cl s
80 1.249690 3 Cl pz 22 -1.048014 1 S s
77 -1.008778 3 Cl pz 115 0.924376 4 Cl pz
52 -0.914812 2 C pz 112 -0.715211 4 Cl pz
83 -0.617363 3 Cl pz 61 -0.586638 2 C d 1
Vector 102 Occ=0.000000D+00 E= 2.562814D+00
MO Center= -4.4D-01, -2.0D-01, 7.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.498856 5 H s 45 -1.342567 2 C s
16 1.257221 1 S px 49 1.169330 2 C s
46 1.099927 2 C px 33 -1.005612 1 S d 0
17 0.890305 1 S py 6 0.885209 1 S s
22 -0.856311 1 S s 31 0.806539 1 S d -2
Vector 103 Occ=0.000000D+00 E= 2.593850D+00
MO Center= 8.6D-01, 2.1D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.612753 1 S s 50 0.819402 2 C px
113 0.615891 4 Cl px 45 0.574723 2 C s
6 -0.559673 1 S s 49 -0.539805 2 C s
92 -0.528708 3 Cl d 2 110 -0.521257 4 Cl px
88 0.464416 3 Cl d -2 16 -0.456668 1 S px
Vector 104 Occ=0.000000D+00 E= 2.606639D+00
MO Center= 7.6D-01, 2.3D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.581758 4 Cl s 88 0.574753 3 Cl d -2
89 0.555851 3 Cl d -1 124 0.511992 4 Cl d -1
52 0.490116 2 C pz 114 -0.443057 4 Cl py
123 -0.438970 4 Cl d -2 111 0.385477 4 Cl py
93 -0.380053 3 Cl d -2 79 0.355473 3 Cl py
Vector 105 Occ=0.000000D+00 E= 2.619744D+00
MO Center= 5.9D-01, 1.7D-01, 4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.013206 2 C s 84 -1.756133 3 Cl s
22 -1.228822 1 S s 52 -1.016658 2 C pz
127 -0.760685 4 Cl d 2 80 0.624137 3 Cl pz
18 0.511922 1 S pz 115 0.506460 4 Cl pz
132 0.501766 4 Cl d 2 119 0.498769 4 Cl s
Vector 106 Occ=0.000000D+00 E= 2.637290D+00
MO Center= 5.6D-01, 1.0D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.541531 2 C s 119 -1.875313 4 Cl s
22 -1.305757 1 S s 115 -0.926246 4 Cl pz
52 0.800679 2 C pz 112 0.704829 4 Cl pz
92 -0.644773 3 Cl d 2 78 0.613665 3 Cl px
103 0.593596 4 Cl s 48 -0.581371 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.665540D+00
MO Center= 3.2D-02, -7.6D-02, 4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.660591 3 Cl s 49 1.634944 2 C s
22 -1.139005 1 S s 134 -1.105271 5 H s
52 -1.084370 2 C pz 18 -1.046708 1 S pz
48 0.912248 2 C pz 113 0.723959 4 Cl px
25 0.708318 1 S pz 34 0.648868 1 S d 1
Vector 108 Occ=0.000000D+00 E= 2.688101D+00
MO Center= 6.0D-01, 1.1D-01, -9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.581759 2 C s 84 -2.216420 3 Cl s
119 -1.802792 4 Cl s 45 -1.172478 2 C s
134 1.008710 5 H s 50 0.959115 2 C px
16 0.922288 1 S px 80 0.921945 3 Cl pz
6 0.755246 1 S s 77 -0.677565 3 Cl pz
Vector 109 Occ=0.000000D+00 E= 2.705074D+00
MO Center= 6.8D-01, 1.8D-01, 4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.727416 1 S s 45 -0.662533 2 C s
123 0.640356 4 Cl d -2 49 0.617275 2 C s
84 -0.529894 3 Cl s 119 -0.524901 4 Cl s
128 -0.515507 4 Cl d -2 89 0.512019 3 Cl d -1
16 0.489350 1 S px 124 0.432238 4 Cl d -1
Vector 110 Occ=0.000000D+00 E= 2.742762D+00
MO Center= 5.1D-01, 1.2D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.211193 2 C s 22 -1.838346 1 S s
134 -1.239069 5 H s 119 -0.926731 4 Cl s
84 -0.896518 3 Cl s 89 -0.680010 3 Cl d -1
6 0.668893 1 S s 94 0.600141 3 Cl d -1
124 0.549398 4 Cl d -1 47 -0.530290 2 C py
Vector 111 Occ=0.000000D+00 E= 2.779700D+00
MO Center= 7.9D-01, 1.8D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.062795 3 Cl s 119 -0.936780 4 Cl s
52 0.835021 2 C pz 125 0.791437 4 Cl d 0
18 0.771846 1 S pz 130 -0.731937 4 Cl d 0
90 -0.699244 3 Cl d 0 134 0.652852 5 H s
95 0.642717 3 Cl d 0 48 -0.552822 2 C pz
Vector 112 Occ=0.000000D+00 E= 2.806088D+00
MO Center= -5.7D-01, -3.2D-01, -6.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.875703 5 H s 133 -1.227846 5 H s
18 1.101615 1 S pz 135 -1.079140 5 H s
119 0.983754 4 Cl s 6 -0.904603 1 S s
142 0.888524 5 H pz 49 -0.709551 2 C s
50 -0.664709 2 C px 78 -0.591473 3 Cl px
Vector 113 Occ=0.000000D+00 E= 2.836535D+00
MO Center= -1.2D-01, -3.2D-02, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.035365 1 S s 46 1.847978 2 C px
134 -1.744722 5 H s 45 -1.704392 2 C s
16 1.188528 1 S px 47 1.120345 2 C py
84 0.895919 3 Cl s 18 -0.800897 1 S pz
133 0.789020 5 H s 49 -0.719416 2 C s
Vector 114 Occ=0.000000D+00 E= 2.893442D+00
MO Center= 4.4D-01, 2.6D-01, -8.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.500366 2 C pz 103 -1.731559 4 Cl s
68 1.704707 3 Cl s 115 0.906084 4 Cl pz
80 0.865256 3 Cl pz 49 -0.755130 2 C s
96 0.725848 3 Cl d 1 78 -0.653124 3 Cl px
131 0.654749 4 Cl d 1 113 0.643090 4 Cl px
Vector 115 Occ=0.000000D+00 E= 2.990278D+00
MO Center= 1.5D-01, 2.4D-01, 2.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.376010 2 C s 103 -1.233659 4 Cl s
68 -1.182415 3 Cl s 46 1.087227 2 C px
43 1.063033 2 C py 47 -0.929265 2 C py
39 -0.902347 2 C py 80 -0.699812 3 Cl pz
115 0.674262 4 Cl pz 50 -0.583075 2 C px
Vector 116 Occ=0.000000D+00 E= 3.140824D+00
MO Center= 1.1D-01, 2.5D-01, 1.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.950663 2 C s 49 -2.022163 2 C s
6 -1.990930 1 S s 103 -1.948961 4 Cl s
68 -1.724690 3 Cl s 16 -1.377468 1 S px
43 -1.310919 2 C py 22 1.264482 1 S s
115 1.247774 4 Cl pz 80 -1.154166 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.446717D+00
MO Center= -1.0D-01, 2.2D-01, -1.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.092227 2 C px 68 -1.551126 3 Cl s
103 -1.463987 4 Cl s 49 -1.384997 2 C s
38 -1.245105 2 C px 45 1.224219 2 C s
80 -1.156501 3 Cl pz 16 1.112540 1 S px
115 1.050276 4 Cl pz 60 0.996806 2 C d 0
Vector 118 Occ=0.000000D+00 E= 3.505241D+00
MO Center= 1.8D-02, 2.6D-01, -2.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.179288 2 C pz 103 -1.937159 4 Cl s
68 1.869735 3 Cl s 115 1.322772 4 Cl pz
61 -1.314388 2 C d 1 80 1.318344 3 Cl pz
40 -1.293666 2 C pz 48 1.299655 2 C pz
113 0.959595 4 Cl px 78 -0.849167 3 Cl px
Vector 119 Occ=0.000000D+00 E= 3.603621D+00
MO Center= -5.3D-02, 2.7D-01, -6.6D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.960296 2 C s 22 -1.561766 1 S s
57 -0.944342 2 C d 2 84 -0.851956 3 Cl s
119 -0.756469 4 Cl s 45 -0.725576 2 C s
62 0.585033 2 C d 2 51 -0.529112 2 C py
55 -0.423001 2 C d 0 53 -0.420396 2 C d -2
Vector 120 Occ=0.000000D+00 E= 3.625907D+00
MO Center= -1.7D-01, 2.2D-01, -7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.031210 2 C pz 54 0.968264 2 C d -1
103 -0.864108 4 Cl s 59 -0.808422 2 C d -1
68 0.641497 3 Cl s 49 -0.589481 2 C s
53 0.465221 2 C d -2 6 0.426039 1 S s
46 0.407983 2 C px 18 -0.397286 1 S pz
Vector 121 Occ=0.000000D+00 E= 3.643787D+00
MO Center= -5.4D-02, 2.8D-01, 4.0D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.182321 2 C px 6 1.049668 1 S s
68 -0.956766 3 Cl s 53 0.872036 2 C d -2
58 -0.855646 2 C d -2 16 0.716390 1 S px
49 -0.662131 2 C s 48 -0.602508 2 C pz
80 -0.546997 3 Cl pz 57 -0.508055 2 C d 2
Vector 122 Occ=0.000000D+00 E= 3.763021D+00
MO Center= -5.7D-02, 3.3D-01, 1.4D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.072581 2 C d 0 60 -1.067645 2 C d 0
45 0.911825 2 C s 6 -0.782009 1 S s
49 -0.673337 2 C s 22 0.664925 1 S s
62 0.530970 2 C d 2 46 -0.515191 2 C px
58 0.499809 2 C d -2 53 -0.410604 2 C d -2
Vector 123 Occ=0.000000D+00 E= 3.786710D+00
MO Center= -1.1D-01, 2.4D-01, -7.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.087822 2 C d 1 61 -0.840649 2 C d 1
18 0.637814 1 S pz 44 -0.590174 2 C pz
49 0.588353 2 C s 59 0.374211 2 C d -1
67 0.351014 3 Cl s 77 0.339249 3 Cl pz
113 -0.332338 4 Cl px 102 -0.315567 4 Cl s
Vector 124 Occ=0.000000D+00 E= 3.919114D+00
MO Center= -1.8D+00, -8.3D-01, -1.2D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.074453 5 H py 119 0.876620 4 Cl s
84 -0.823612 3 Cl s 141 -0.695623 5 H py
52 -0.687722 2 C pz 137 -0.599144 5 H px
140 0.408085 5 H px 22 -0.275941 1 S s
103 -0.275021 4 Cl s 45 0.258415 2 C s
Vector 125 Occ=0.000000D+00 E= 3.997088D+00
MO Center= -1.7D+00, -8.0D-01, -1.2D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.254719 1 S s 142 -0.894398 5 H pz
139 0.877100 5 H pz 137 -0.825956 5 H px
22 -0.726447 1 S s 135 -0.669017 5 H s
18 -0.604051 1 S pz 136 0.534984 5 H s
140 0.532880 5 H px 21 -0.427572 1 S pz
Vector 126 Occ=0.000000D+00 E= 4.093478D+00
MO Center= -1.6D+00, -7.6D-01, -1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.915577 2 C s 6 -1.282940 1 S s
84 -1.162415 3 Cl s 135 1.137414 5 H s
142 1.091253 5 H pz 139 -0.928438 5 H pz
137 -0.692508 5 H px 140 0.574310 5 H px
18 0.525738 1 S pz 22 -0.513831 1 S s
Vector 127 Occ=0.000000D+00 E= 8.265964D+00
MO Center= -1.6D+00, -5.9D-01, 7.2D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015831 1 S s 3 -2.561383 1 S s
5 -1.870479 1 S s 49 -1.202497 2 C s
6 0.830669 1 S s 134 0.463553 5 H s
2 0.456417 1 S s 18 0.441510 1 S pz
51 0.354249 2 C py 84 0.314578 3 Cl s
Vector 128 Occ=0.000000D+00 E= 1.010947D+01
MO Center= 8.5D-01, 2.2D-01, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.280402 3 Cl s 101 2.217661 4 Cl s
65 -1.919356 3 Cl s 100 -1.867028 4 Cl s
49 1.752843 2 C s 84 -1.518094 3 Cl s
67 -1.483992 3 Cl s 102 -1.441756 4 Cl s
68 1.395965 3 Cl s 119 -1.390019 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.014829D+01
MO Center= 8.6D-01, 2.2D-01, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.287241 4 Cl s 66 2.225699 3 Cl s
100 1.922053 4 Cl s 65 -1.870027 3 Cl s
84 -1.614182 3 Cl s 119 1.527681 4 Cl s
102 1.465117 4 Cl s 67 -1.425310 3 Cl s
103 -1.249111 4 Cl s 68 1.207518 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767699D+01
MO Center= -1.6D+00, -5.9D-01, 9.3D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.216406 1 S py 8 -1.071782 1 S py
14 -0.838463 1 S py 10 -0.633247 1 S px
7 0.557998 1 S px 17 0.535731 1 S py
13 0.435004 1 S px 20 -0.296621 1 S py
16 -0.264521 1 S px 19 0.168875 1 S px
Vector 131 Occ=0.000000D+00 E= 1.782703D+01
MO Center= -1.6D+00, -5.9D-01, 9.9D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.376324 1 S pz 9 -1.200141 1 S pz
15 -1.017956 1 S pz 18 0.954206 1 S pz
6 -0.495534 1 S s 134 0.393119 5 H s
21 -0.315837 1 S pz 49 0.317298 2 C s
45 0.238886 2 C s 142 0.220160 5 H pz
Vector 132 Occ=0.000000D+00 E= 1.796683D+01
MO Center= -1.6D+00, -5.9D-01, 9.3D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.389863 1 S s 10 -1.234327 1 S px
49 -1.178205 2 C s 7 1.064448 1 S px
16 -1.061852 1 S px 13 0.990062 1 S px
45 0.979330 2 C s 6 -0.889472 1 S s
11 -0.659894 1 S py 17 -0.581615 1 S py
Vector 133 Occ=0.000000D+00 E= 2.369122D+01
MO Center= -8.7D-02, 2.9D-01, 1.5D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.176253 2 C s 36 2.021546 2 C s
49 1.342353 2 C s 22 -0.793185 1 S s
45 -0.718945 2 C s 41 0.556354 2 C s
23 -0.262136 1 S px 84 -0.261643 3 Cl s
119 -0.228668 4 Cl s 51 -0.215731 2 C py
Vector 134 Occ=0.000000D+00 E= 2.611092D+01
MO Center= 8.4D-01, 2.4D-01, -4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.745352 3 Cl py 70 2.717083 3 Cl py
108 2.013191 4 Cl py 105 1.992402 4 Cl py
76 -1.927024 3 Cl py 111 -1.412650 4 Cl py
79 1.002065 3 Cl py 114 0.732974 4 Cl py
82 -0.474606 3 Cl py 49 -0.383373 2 C s
Vector 135 Occ=0.000000D+00 E= 2.612474D+01
MO Center= 8.6D-01, 2.1D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.022170 4 Cl py 105 2.001571 4 Cl py
72 1.520592 3 Cl px 69 1.505125 3 Cl px
107 -1.451636 4 Cl px 104 -1.436836 4 Cl px
111 -1.421055 4 Cl py 109 1.169139 4 Cl pz
106 1.157126 4 Cl pz 75 -1.068407 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.623607D+01
MO Center= 8.5D-01, 2.1D-01, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.920262 4 Cl py 105 -1.902724 4 Cl py
73 1.785794 3 Cl py 70 1.769522 3 Cl py
111 1.361980 4 Cl py 76 -1.266704 3 Cl py
107 -1.132965 4 Cl px 104 -1.122378 4 Cl px
109 1.126390 4 Cl pz 72 1.113788 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633390D+01
MO Center= 8.6D-01, 2.2D-01, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.259185 3 Cl px 69 2.240713 3 Cl px
107 2.137644 4 Cl px 104 2.120138 4 Cl px
75 -1.615730 3 Cl px 110 -1.528868 4 Cl px
109 -1.127585 4 Cl pz 106 -1.118249 4 Cl pz
74 1.015432 3 Cl pz 71 1.007006 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.712817D+01
MO Center= 8.3D-01, 2.3D-01, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.981633 3 Cl pz 74 1.982558 3 Cl pz
106 1.874069 4 Cl pz 109 1.874906 4 Cl pz
104 1.643697 4 Cl px 107 1.644724 4 Cl px
77 -1.522677 3 Cl pz 69 -1.505238 3 Cl px
72 -1.506181 3 Cl px 112 -1.441222 4 Cl pz
Vector 139 Occ=0.000000D+00 E= 2.750601D+01
MO Center= 8.3D-01, 2.2D-01, -1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.298759 3 Cl pz 74 2.293250 3 Cl pz
49 2.266683 2 C s 106 -2.229214 4 Cl pz
109 -2.223862 4 Cl pz 77 -1.792221 3 Cl pz
112 1.738432 4 Cl pz 45 -1.674688 2 C s
80 1.293593 3 Cl pz 115 -1.256283 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895665D+02
MO Center= -1.6D+00, -5.9D-01, 9.3D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880629 1 S s 1 -1.538786 1 S s
3 -1.365227 1 S s 4 0.911530 1 S s
5 -0.411792 1 S s 49 -0.264485 2 C s
6 0.191891 1 S s 134 0.095328 5 H s
18 0.093220 1 S pz 51 0.077824 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162172D+02
MO Center= 8.5D-01, 2.2D-01, -7.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.378289 3 Cl s 99 1.333959 4 Cl s
63 -1.108375 3 Cl s 98 -1.072741 4 Cl s
65 -1.045278 3 Cl s 100 -1.011545 4 Cl s
66 0.714334 3 Cl s 101 0.691120 4 Cl s
49 0.414896 2 C s 84 -0.358808 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162528D+02
MO Center= 8.5D-01, 2.2D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.378549 4 Cl s 64 1.334262 3 Cl s
98 1.108432 4 Cl s 63 -1.072807 3 Cl s
100 1.046514 4 Cl s 65 -1.013000 3 Cl s
101 -0.716279 4 Cl s 66 0.693467 3 Cl s
84 -0.379610 3 Cl s 119 0.360400 4 Cl s
center of mass
--------------
x = 0.07908430 y = -0.01560607 z = 0.00610598
moments of inertia (a.u.)
------------------
609.176591305738 -159.602412697637 -0.915472082705
-159.602412697637 1040.647332444413 22.066656412288
-0.915472082705 22.066656412288 549.315739894091
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.025156 -0.655668 -0.655668 1.286181
1 0 1 0 -0.081335 1.010968 1.010968 -2.103271
1 0 0 1 -0.292243 0.219306 0.219306 -0.730855
2 2 0 0 -41.664346 -145.201938 -145.201938 248.739529
2 1 1 0 -0.453858 -41.122340 -41.122340 81.790822
2 1 0 1 1.248147 -1.424447 -1.424447 4.097041
2 0 2 0 -41.361602 -35.971153 -35.971153 30.580703
2 0 1 1 0.848817 4.912068 4.912068 -8.975319
2 0 0 2 -40.492224 -155.319530 -155.319530 270.146836
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.057310 -1.119479 0.176845 0.004756 0.016179 -0.005359
2 C -0.170777 0.561926 0.027336 0.013038 -0.049326 0.003915
3 Cl 1.525827 0.506740 -2.831601 -0.005451 0.014129 0.005196
4 Cl 1.684419 0.318642 2.745992 -0.010655 0.016235 -0.008925
5 H -3.346365 -1.594670 -2.269031 -0.001689 0.002784 0.005173
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.87 |
----------------------------------------
| WALL | 0.00 | 5.87 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -1357.24833498 -1.1D-02 0.02152 0.01255 0.09091 0.20859 237.7
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 1.76951 -0.01219
2 Stretch 1 5 1.32735 -0.00538
3 Stretch 2 3 1.75947 -0.00748
4 Stretch 2 4 1.74645 -0.01454
5 Bend 1 2 3 118.07188 0.01344
6 Bend 1 2 4 114.28950 0.01240
7 Bend 2 1 5 98.69288 0.00148
8 Bend 3 2 4 114.85042 0.00276
9 Torsion 3 2 1 5 -11.76062 0.01799
10 Torsion 4 2 1 5 -151.50974 -0.02152
Limiting step in negative mode 1 eval=-7.3D-02 grad= 3.6D-02 step=-9.0D-02
Limiting step in negative mode 2 eval=-2.1D-02 grad=-1.4D-02 step= 9.0D-02
Restricting large step in mode 3 eval= 1.9D-02 step=-3.8D-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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 237.7
Time prior to 1st pass: 237.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2496383633 -1.61D+03 2.57D-03 1.65D-02 239.1
d= 0,ls=0.0,diis 2 -1357.2535546424 -3.92D-03 7.62D-04 1.15D-03 240.5
d= 0,ls=0.0,diis 3 -1357.2537191781 -1.65D-04 5.69D-04 1.57D-03 241.9
d= 0,ls=0.0,diis 4 -1357.2539312561 -2.12D-04 3.31D-04 2.79D-05 243.3
d= 0,ls=0.0,diis 5 -1357.2539425281 -1.13D-05 9.34D-05 7.25D-06 244.7
d= 0,ls=0.0,diis 6 -1357.2539440797 -1.55D-06 6.40D-05 4.35D-07 246.1
d= 0,ls=0.0,diis 7 -1357.2539443570 -2.77D-07 2.75D-05 9.99D-08 247.4
d= 0,ls=0.0,diis 8 -1357.2539443158 4.13D-08 9.43D-06 9.00D-09 248.9
Total DFT energy = -1357.253944315762
One electron energy = -2387.679928036385
Coulomb energy = 865.854799374033
Exchange-Corr. energy = -88.135364740236
Nuclear repulsion energy = 252.706549086827
Numeric. integr. density = 57.999995972482
Total iterative time = 11.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024919D+02
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024898D+02
MO Center= 9.2D-01, 1.4D-01, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972693D+01
MO Center= -1.6D+00, -5.8D-01, 7.3D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.041384D+01
MO Center= -1.2D-01, 3.6D-01, 3.2D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564196 2 C s 37 0.464189 2 C s
Vector 5 Occ=2.000000D+00 E=-9.633512D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616053 3 Cl s 65 0.496347 3 Cl s
64 -0.327296 3 Cl s 63 -0.121982 3 Cl s
67 0.050375 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.631803D+00
MO Center= 9.2D-01, 1.4D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616052 4 Cl s 100 0.496330 4 Cl s
99 -0.327291 4 Cl s 98 -0.121980 4 Cl s
102 0.050400 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092675D+00
MO Center= -1.6D+00, -5.8D-01, 7.1D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598040 1 S s 3 0.515919 1 S s
2 -0.320401 1 S s 1 -0.119719 1 S s
5 0.046289 1 S s
Vector 8 Occ=2.000000D+00 E=-7.358153D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.038195 3 Cl pz 69 -0.673615 3 Cl px
74 0.281436 3 Cl pz 72 -0.182604 3 Cl px
70 0.039562 3 Cl py 77 0.038731 3 Cl pz
75 -0.025142 3 Cl px
Vector 9 Occ=2.000000D+00 E=-7.356457D+00
MO Center= 9.2D-01, 1.4D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.978019 4 Cl pz 104 0.749913 4 Cl px
109 0.265122 4 Cl pz 107 0.203286 4 Cl px
105 -0.119306 4 Cl py 112 0.036498 4 Cl pz
108 -0.032343 4 Cl py 110 0.027994 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.352539D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.018817 3 Cl px 71 0.650708 3 Cl pz
72 0.276067 3 Cl px 70 0.271601 3 Cl py
74 0.176323 3 Cl pz 73 0.073596 3 Cl py
75 0.036813 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.352014D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.208272 3 Cl py 73 0.327390 3 Cl py
69 -0.206963 3 Cl px 71 -0.180288 3 Cl pz
72 -0.056078 3 Cl px 74 -0.048850 3 Cl pz
76 0.043590 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.350848D+00
MO Center= 9.2D-01, 1.4D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.970349 4 Cl px 106 -0.706596 4 Cl pz
105 0.307016 4 Cl py 107 0.262933 4 Cl px
109 -0.191466 4 Cl pz 108 0.083192 4 Cl py
110 0.035102 4 Cl px 112 -0.025540 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.350201D+00
MO Center= 9.2D-01, 1.4D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.194460 4 Cl py 108 0.323646 4 Cl py
106 0.279412 4 Cl pz 104 -0.174456 4 Cl px
109 0.075708 4 Cl pz 107 -0.047270 4 Cl px
111 0.043096 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014416D+00
MO Center= -1.6D+00, -5.8D-01, 7.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.479679 1 S pz 10 0.399643 1 S px
11 0.335034 1 S py 9 0.256564 1 S pz
7 0.213776 1 S px 8 0.179210 1 S py
15 0.037917 1 S pz 13 0.032231 1 S px
14 0.026731 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011739D+00
MO Center= -1.6D+00, -5.8D-01, 7.4D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.513733 1 S pz 10 -0.441292 1 S px
9 0.274996 1 S pz 7 -0.236224 1 S px
11 -0.208849 1 S py 8 -0.111819 1 S py
15 0.039676 1 S pz 13 -0.034678 1 S px
Vector 16 Occ=2.000000D+00 E=-6.007970D+00
MO Center= -1.6D+00, -5.8D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.588837 1 S py 10 -0.384436 1 S px
8 0.315471 1 S py 7 -0.205947 1 S px
12 -0.090907 1 S pz 9 -0.048716 1 S pz
14 0.043914 1 S py 13 -0.028876 1 S px
Vector 17 Occ=2.000000D+00 E=-8.061323D-01
MO Center= 4.6D-01, 1.6D-01, 4.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.356510 4 Cl s 67 0.336564 3 Cl s
103 0.323249 4 Cl s 68 0.304536 3 Cl s
41 0.249292 2 C s 101 -0.242358 4 Cl s
66 -0.228867 3 Cl s 5 0.144684 1 S s
100 -0.119973 4 Cl s 65 -0.113380 3 Cl s
Vector 18 Occ=2.000000D+00 E=-7.290858D-01
MO Center= 7.6D-01, 2.1D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.446751 3 Cl s 102 -0.428232 4 Cl s
68 0.411261 3 Cl s 103 -0.392500 4 Cl s
66 -0.299655 3 Cl s 101 0.287101 4 Cl s
65 -0.148869 3 Cl s 100 0.142536 4 Cl s
44 -0.086222 2 C pz 64 0.075665 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.641219D-01
MO Center= -1.1D+00, -3.8D-01, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.556009 1 S s 6 0.352541 1 S s
4 -0.318794 1 S s 67 -0.184068 3 Cl s
68 -0.176261 3 Cl s 3 -0.172337 1 S s
102 -0.169316 4 Cl s 103 -0.163161 4 Cl s
49 -0.138884 2 C s 66 0.122273 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.646625D-01
MO Center= -1.1D-01, -6.9D-02, -2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.337375 2 C s 45 0.300571 2 C s
103 -0.245579 4 Cl s 68 -0.212268 3 Cl s
102 -0.213204 4 Cl s 5 -0.195933 1 S s
67 -0.178504 3 Cl s 6 -0.156022 1 S s
115 -0.150124 4 Cl pz 80 0.142853 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.437379D-01
MO Center= -3.6D-01, -1.2D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.246064 3 Cl pz 18 0.226386 1 S pz
134 -0.160974 5 H s 68 0.158965 3 Cl s
71 0.159174 3 Cl pz 42 -0.143504 2 C px
15 0.129574 1 S pz 78 0.122440 3 Cl px
6 0.121755 1 S s 77 -0.116719 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-3.086495D-01
MO Center= 2.8D-01, 7.2D-02, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.284911 4 Cl pz 78 -0.238726 3 Cl px
106 -0.184931 4 Cl pz 44 -0.173351 2 C pz
113 0.168793 4 Cl px 69 0.150889 3 Cl px
16 0.148724 1 S px 103 0.148432 4 Cl s
118 0.140114 4 Cl pz 42 -0.136732 2 C px
Vector 23 Occ=2.000000D+00 E=-2.686543D-01
MO Center= 3.6D-01, 2.0D-01, -1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.302217 3 Cl py 114 0.290912 4 Cl py
70 -0.187693 3 Cl py 105 -0.180910 4 Cl py
82 0.176369 3 Cl py 43 0.172078 2 C py
117 0.167090 4 Cl py 76 0.139795 3 Cl py
111 0.134788 4 Cl py 16 -0.130251 1 S px
Vector 24 Occ=2.000000D+00 E=-2.524806D-01
MO Center= -4.5D-01, -2.2D-01, -6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298997 1 S s 18 0.257554 1 S pz
113 0.250046 4 Cl px 80 0.244929 3 Cl pz
5 0.217472 1 S s 134 -0.174756 5 H s
104 -0.156978 4 Cl px 71 -0.154520 3 Cl pz
15 0.150719 1 S pz 83 0.145001 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.056902D-01
MO Center= 5.6D-01, 7.4D-02, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.305261 4 Cl py 79 -0.263780 3 Cl py
113 0.247094 4 Cl px 117 0.208448 4 Cl py
78 0.195632 3 Cl px 105 -0.187740 4 Cl py
82 -0.180812 3 Cl py 116 0.169602 4 Cl px
70 0.162295 3 Cl py 17 0.159027 1 S py
Vector 26 Occ=2.000000D+00 E=-1.964185D-01
MO Center= 2.8D-01, 3.5D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.310434 3 Cl py 114 -0.237518 4 Cl py
82 0.216945 3 Cl py 78 0.203367 3 Cl px
70 -0.190040 3 Cl py 113 0.174619 4 Cl px
117 -0.161464 4 Cl py 18 -0.160452 1 S pz
76 0.144308 3 Cl py 105 0.144767 4 Cl py
Vector 27 Occ=2.000000D+00 E=-1.816161D-01
MO Center= 6.9D-01, 1.7D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.324991 3 Cl px 115 0.305173 4 Cl pz
80 0.288095 3 Cl pz 81 0.246619 3 Cl px
113 -0.217500 4 Cl px 118 0.214108 4 Cl pz
83 0.209381 3 Cl pz 69 -0.197226 3 Cl px
106 -0.187223 4 Cl pz 71 -0.176982 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.511283D-01
MO Center= -9.8D-01, -3.2D-01, 9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.366249 1 S py 16 -0.319951 1 S px
20 0.229769 1 S py 114 -0.213291 4 Cl py
19 -0.195358 1 S px 14 0.177564 1 S py
79 -0.175921 3 Cl py 117 -0.166401 4 Cl py
13 -0.161737 1 S px 82 -0.138335 3 Cl py
Vector 29 Occ=2.000000D+00 E=-1.179505D-02
MO Center= -2.6D-01, 1.9D-01, 4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.388167 2 C py 45 0.345172 2 C s
51 0.319171 2 C py 43 0.292845 2 C py
17 -0.253653 1 S py 20 -0.214290 1 S py
39 0.196719 2 C py 41 0.176206 2 C s
84 0.169117 3 Cl s 114 -0.169612 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.250243D-01
MO Center= -2.6D+00, -1.3D+00, -2.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.454451 2 C s 22 6.927298 1 S s
136 -4.969727 5 H s 84 2.938129 3 Cl s
25 -2.125231 1 S pz 119 1.568478 4 Cl s
51 1.343993 2 C py 23 1.113571 1 S px
52 0.807496 2 C pz 85 -0.731678 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.605561D-01
MO Center= 2.5D-01, -1.9D-01, -7.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.890926 3 Cl s 22 -3.157473 1 S s
49 -2.874005 2 C s 50 -2.780702 2 C px
119 2.569102 4 Cl s 23 -2.095234 1 S px
87 1.835306 3 Cl pz 24 -1.567266 1 S py
122 -1.174748 4 Cl pz 85 -1.075522 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.666317D-01
MO Center= -2.2D-01, -2.6D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.102016 4 Cl s 22 -2.030976 1 S s
122 -1.805635 4 Cl pz 49 -1.602824 2 C s
52 -1.354334 2 C pz 84 -1.338368 3 Cl s
136 1.200793 5 H s 50 -1.171177 2 C px
120 -1.100735 4 Cl px 23 0.743612 1 S px
Vector 33 Occ=0.000000D+00 E= 1.721289D-01
MO Center= -1.7D-01, -2.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.786291 2 C s 84 -4.151349 3 Cl s
22 -2.847409 1 S s 52 -2.097609 2 C pz
23 -1.946989 1 S px 87 -1.902550 3 Cl pz
85 1.345952 3 Cl px 136 -1.252031 5 H s
24 -1.133176 1 S py 51 -1.014458 2 C py
Vector 34 Occ=0.000000D+00 E= 1.836178D-01
MO Center= -1.5D+00, 7.7D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.240206 2 C s 22 -6.287524 1 S s
119 -3.005432 4 Cl s 24 -1.977237 1 S py
52 1.714506 2 C pz 50 -1.683657 2 C px
51 -1.589410 2 C py 120 1.334266 4 Cl px
122 1.058281 4 Cl pz 25 -0.960223 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.883865D-01
MO Center= -1.2D+00, -1.4D+00, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.807395 2 C s 119 -3.229916 4 Cl s
52 1.708699 2 C pz 25 -1.669468 1 S pz
51 -1.370172 2 C py 23 -1.261588 1 S px
24 1.257965 1 S py 22 -1.070157 1 S s
122 1.064778 4 Cl pz 50 0.946222 2 C px
Vector 36 Occ=0.000000D+00 E= 2.128934D-01
MO Center= 7.5D-01, 3.8D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.406423 2 C s 22 6.950843 1 S s
136 -2.667605 5 H s 84 2.333983 3 Cl s
25 -2.017937 1 S pz 51 1.882393 2 C py
119 1.729174 4 Cl s 122 -0.948994 4 Cl pz
87 0.914584 3 Cl pz 19 0.786487 1 S px
Vector 37 Occ=0.000000D+00 E= 2.229517D-01
MO Center= 8.6D-01, 8.2D-03, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.989949 1 S s 49 -2.107741 2 C s
121 -1.655060 4 Cl py 136 -1.558188 5 H s
51 1.411876 2 C py 86 -1.380621 3 Cl py
50 1.299454 2 C px 25 -1.175098 1 S pz
24 0.925363 1 S py 117 0.678330 4 Cl py
Vector 38 Occ=0.000000D+00 E= 2.274215D-01
MO Center= 1.9D-01, -2.7D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.120659 1 S s 49 -7.546192 2 C s
136 -2.975024 5 H s 51 2.329615 2 C py
25 -2.183477 1 S pz 50 2.023565 2 C px
23 1.526113 1 S px 121 -1.221344 4 Cl py
85 -1.165496 3 Cl px 84 0.931547 3 Cl s
Vector 39 Occ=0.000000D+00 E= 2.359385D-01
MO Center= 6.8D-02, 2.0D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.187358 1 S s 49 -5.589914 2 C s
23 1.895174 1 S px 50 1.863375 2 C px
51 1.870807 2 C py 25 -1.472878 1 S pz
136 -1.216145 5 H s 135 -1.204842 5 H s
86 -1.143338 3 Cl py 120 -0.874269 4 Cl px
Vector 40 Occ=0.000000D+00 E= 2.453049D-01
MO Center= -7.2D-01, -4.9D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.176120 1 S s 136 -6.383811 5 H s
49 -5.963195 2 C s 25 -3.134015 1 S pz
84 2.339365 3 Cl s 51 2.182842 2 C py
50 2.130486 2 C px 52 1.885702 2 C pz
85 -1.660300 3 Cl px 87 -1.151008 3 Cl pz
Vector 41 Occ=0.000000D+00 E= 2.514147D-01
MO Center= 4.3D-01, 2.5D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.315043 1 S s 136 -2.958427 5 H s
25 -2.808531 1 S pz 120 -1.985455 4 Cl px
49 -1.605221 2 C s 85 1.374405 3 Cl px
122 1.133490 4 Cl pz 21 1.002088 1 S pz
135 0.858349 5 H s 84 0.746329 3 Cl s
Vector 42 Occ=0.000000D+00 E= 2.630678D-01
MO Center= -5.7D-01, -5.9D-02, 6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.705283 2 C s 84 -5.712828 3 Cl s
22 -3.384183 1 S s 23 -2.722828 1 S px
52 -2.647445 2 C pz 50 1.982898 2 C px
122 1.749547 4 Cl pz 45 -1.655258 2 C s
87 -1.625746 3 Cl pz 119 -1.315578 4 Cl s
Vector 43 Occ=0.000000D+00 E= 2.736997D-01
MO Center= -5.0D-01, 8.1D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 11.847366 4 Cl s 49 -10.426917 2 C s
52 -7.399281 2 C pz 50 -4.422995 2 C px
120 -1.688237 4 Cl px 122 -1.489455 4 Cl pz
121 1.449085 4 Cl py 85 1.201964 3 Cl px
87 1.095717 3 Cl pz 84 -0.958112 3 Cl s
Vector 44 Occ=0.000000D+00 E= 2.843240D-01
MO Center= -4.2D-01, 7.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -8.586501 3 Cl s 50 8.513480 2 C px
22 6.593968 1 S s 119 -5.373185 4 Cl s
49 4.862124 2 C s 52 -2.621270 2 C pz
24 2.386803 1 S py 122 1.251615 4 Cl pz
87 -1.233221 3 Cl pz 23 1.195655 1 S px
Vector 45 Occ=0.000000D+00 E= 2.912795D-01
MO Center= -2.2D-01, 6.7D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.309188 2 C pz 84 3.669134 3 Cl s
51 -3.072874 2 C py 119 -2.883948 4 Cl s
22 2.470614 1 S s 25 -1.599467 1 S pz
86 1.547650 3 Cl py 136 -1.442571 5 H s
135 -1.264967 5 H s 120 1.161916 4 Cl px
Vector 46 Occ=0.000000D+00 E= 3.087020D-01
MO Center= -6.3D-01, -3.5D-01, 7.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.493373 1 S s 49 -2.914590 2 C s
19 1.834519 1 S px 46 1.285757 2 C px
51 1.151045 2 C py 20 1.104663 1 S py
6 0.968180 1 S s 119 -0.752004 4 Cl s
136 -0.722796 5 H s 120 0.638614 4 Cl px
Vector 47 Occ=0.000000D+00 E= 3.167008D-01
MO Center= 1.3D-01, -1.4D-01, -2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.991405 2 C s 84 -6.480409 3 Cl s
119 -4.172216 4 Cl s 52 -2.478053 2 C pz
136 2.089819 5 H s 51 -2.056811 2 C py
25 1.928104 1 S pz 22 -1.711989 1 S s
85 1.699400 3 Cl px 50 1.660252 2 C px
Vector 48 Occ=0.000000D+00 E= 3.332597D-01
MO Center= 1.2D-02, 1.7D-01, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 15.478533 1 S s 49 -15.125455 2 C s
50 5.046421 2 C px 51 4.397717 2 C py
84 -4.175363 3 Cl s 119 4.059623 4 Cl s
23 3.335343 1 S px 52 -2.073287 2 C pz
24 2.029756 1 S py 136 -1.843835 5 H s
Vector 49 Occ=0.000000D+00 E= 3.397905D-01
MO Center= 4.2D-01, 1.6D-01, 9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 14.061390 4 Cl s 49 -11.766612 2 C s
52 -4.008438 2 C pz 122 -3.797086 4 Cl pz
50 -3.719318 2 C px 120 -2.772918 4 Cl px
103 -1.450480 4 Cl s 135 -1.109761 5 H s
6 0.898238 1 S s 51 0.809100 2 C py
Vector 50 Occ=0.000000D+00 E= 3.527482D-01
MO Center= -9.1D-02, 5.4D-02, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.445607 2 C s 84 -19.283118 3 Cl s
22 -16.492739 1 S s 52 -5.925579 2 C pz
51 -5.604805 2 C py 119 -5.461773 4 Cl s
87 -4.223518 3 Cl pz 136 3.563378 5 H s
85 3.251156 3 Cl px 25 2.772053 1 S pz
Vector 51 Occ=0.000000D+00 E= 4.769003D-01
MO Center= -1.9D+00, -6.5D-01, 5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.220123 1 S s 49 -3.101932 2 C s
25 -2.748581 1 S pz 21 2.719225 1 S pz
136 -1.431295 5 H s 84 1.409356 3 Cl s
19 -0.948711 1 S px 23 0.881232 1 S px
18 -0.727421 1 S pz 52 0.721630 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.963899D-01
MO Center= -1.8D+00, -4.2D-01, -7.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.730790 2 C s 22 -2.207238 1 S s
19 -1.977074 1 S px 20 1.672374 1 S py
84 -1.329516 3 Cl s 24 -1.167311 1 S py
23 0.969780 1 S px 25 0.924497 1 S pz
136 0.734229 5 H s 16 0.690556 1 S px
Vector 53 Occ=0.000000D+00 E= 5.019557D-01
MO Center= -1.1D+00, -7.1D-01, -2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.192569 2 C s 22 8.368952 1 S s
84 3.902199 3 Cl s 136 -2.276962 5 H s
20 2.130383 1 S py 25 -2.051975 1 S pz
51 1.916893 2 C py 52 1.711872 2 C pz
19 1.638187 1 S px 50 1.612986 2 C px
Vector 54 Occ=0.000000D+00 E= 5.212575D-01
MO Center= -2.4D-01, -2.6D-01, -7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.633625 2 C s 22 3.484848 1 S s
119 1.909388 4 Cl s 136 -1.653250 5 H s
19 1.629043 1 S px 51 1.364922 2 C py
135 1.288368 5 H s 50 1.068605 2 C px
120 -1.043918 4 Cl px 25 -0.988648 1 S pz
Vector 55 Occ=0.000000D+00 E= 5.665207D-01
MO Center= -8.9D-01, -2.6D-01, -6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.670035 2 C s 22 2.641827 1 S s
119 2.504022 4 Cl s 52 -1.934454 2 C pz
84 -1.829705 3 Cl s 135 -1.050262 5 H s
120 -0.702419 4 Cl px 48 0.691668 2 C pz
83 0.657142 3 Cl pz 50 0.652817 2 C px
Vector 56 Occ=0.000000D+00 E= 5.893050D-01
MO Center= -4.9D-01, -3.0D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.146410 2 C s 84 -3.284243 3 Cl s
22 -2.907463 1 S s 52 -2.460390 2 C pz
135 2.467166 5 H s 21 1.517001 1 S pz
45 1.152560 2 C s 81 1.135398 3 Cl px
83 -1.078201 3 Cl pz 116 0.713391 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.956262D-01
MO Center= -4.5D-03, -2.1D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.072099 1 S s 135 2.011628 5 H s
19 1.854286 1 S px 45 -1.862345 2 C s
49 -1.686756 2 C s 136 -1.689765 5 H s
21 1.643931 1 S pz 25 -1.095173 1 S pz
20 1.053281 1 S py 51 1.018838 2 C py
Vector 58 Occ=0.000000D+00 E= 6.102435D-01
MO Center= 3.2D-01, 1.6D-01, 5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.721912 4 Cl s 52 -2.589752 2 C pz
118 -1.770904 4 Cl pz 84 -1.626128 3 Cl s
22 -1.364533 1 S s 50 -1.336753 2 C px
83 -1.135540 3 Cl pz 49 -1.035178 2 C s
85 0.905550 3 Cl px 136 0.723728 5 H s
Vector 59 Occ=0.000000D+00 E= 6.161035D-01
MO Center= -7.2D-02, 3.6D-02, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.780859 2 C s 84 -4.043603 3 Cl s
50 2.696291 2 C px 119 -2.511060 4 Cl s
83 -1.091455 3 Cl pz 82 1.035720 3 Cl py
122 0.962630 4 Cl pz 6 -0.929674 1 S s
135 0.932485 5 H s 52 -0.841529 2 C pz
Vector 60 Occ=0.000000D+00 E= 6.333122D-01
MO Center= 8.3D-01, 2.4D-01, -1.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.913556 1 S s 50 1.651131 2 C px
46 -1.635702 2 C px 49 -1.535339 2 C s
118 -1.469890 4 Cl pz 83 1.392518 3 Cl pz
136 -1.264149 5 H s 25 -1.005908 1 S pz
122 0.956668 4 Cl pz 51 0.818279 2 C py
Vector 61 Occ=0.000000D+00 E= 6.387464D-01
MO Center= 9.1D-01, 1.9D-01, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.910771 4 Cl py 22 -1.684379 1 S s
121 -1.227980 4 Cl py 49 0.922923 2 C s
50 -0.855724 2 C px 114 -0.843168 4 Cl py
84 0.776824 3 Cl s 20 -0.702737 1 S py
82 0.591724 3 Cl py 118 -0.592996 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.398948D-01
MO Center= 7.7D-01, 2.1D-01, -9.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.097261 2 C s 82 -1.379740 3 Cl py
119 -1.374523 4 Cl s 83 -1.285607 3 Cl pz
22 -1.204986 1 S s 86 1.110299 3 Cl py
136 1.095545 5 H s 84 -0.934261 3 Cl s
81 -0.821874 3 Cl px 85 0.790366 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.577316D-01
MO Center= 1.1D+00, 1.4D-01, 3.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.887483 4 Cl px 48 1.421294 2 C pz
81 -1.311680 3 Cl px 120 -0.954241 4 Cl px
85 0.899912 3 Cl px 117 -0.896723 4 Cl py
82 0.735065 3 Cl py 119 -0.681411 4 Cl s
103 -0.673674 4 Cl s 84 0.615962 3 Cl s
Vector 64 Occ=0.000000D+00 E= 6.704198D-01
MO Center= 4.1D-01, 1.5D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.833362 2 C s 22 -3.515528 1 S s
84 -3.044707 3 Cl s 119 -2.874636 4 Cl s
51 -1.878293 2 C py 46 1.403464 2 C px
81 1.292272 3 Cl px 48 -0.864187 2 C pz
23 -0.815059 1 S px 83 -0.755971 3 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.834286D-01
MO Center= 2.6D-01, 1.6D-01, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.221348 2 C s 119 -1.848825 4 Cl s
48 1.428482 2 C pz 22 -0.965998 1 S s
118 0.777815 4 Cl pz 84 -0.750361 3 Cl s
116 0.610826 4 Cl px 51 -0.607164 2 C py
103 -0.559128 4 Cl s 82 -0.507373 3 Cl py
Vector 66 Occ=0.000000D+00 E= 7.088706D-01
MO Center= 2.9D-01, -6.8D-03, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.409864 2 C s 22 -6.652817 1 S s
84 -4.537390 3 Cl s 119 -4.018572 4 Cl s
51 -2.788109 2 C py 136 2.081090 5 H s
25 1.460738 1 S pz 21 -1.037075 1 S pz
23 -0.977060 1 S px 19 -0.952159 1 S px
Vector 67 Occ=0.000000D+00 E= 7.320241D-01
MO Center= 4.7D-02, 1.3D-01, -9.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.507365 2 C s 84 -2.186227 3 Cl s
119 -2.164371 4 Cl s 45 1.572516 2 C s
118 0.874451 4 Cl pz 136 0.800315 5 H s
50 0.784133 2 C px 83 -0.738843 3 Cl pz
22 -0.675302 1 S s 47 -0.663064 2 C py
Vector 68 Occ=0.000000D+00 E= 7.414294D-01
MO Center= 7.1D-01, 1.3D-01, 7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.214364 2 C s 84 -1.730516 3 Cl s
22 -1.572305 1 S s 48 -0.831484 2 C pz
136 0.655734 5 H s 21 -0.575212 1 S pz
83 -0.504308 3 Cl pz 25 0.496222 1 S pz
51 -0.423768 2 C py 117 0.423502 4 Cl py
Vector 69 Occ=0.000000D+00 E= 7.447363D-01
MO Center= 2.6D-01, 7.3D-02, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.788470 2 C s 119 -2.792577 4 Cl s
84 -2.033615 3 Cl s 22 1.937522 1 S s
50 1.438902 2 C px 19 1.259882 1 S px
136 -1.226973 5 H s 135 0.942439 5 H s
46 0.744730 2 C px 21 0.724615 1 S pz
Vector 70 Occ=0.000000D+00 E= 7.557792D-01
MO Center= 5.8D-01, 2.2D-01, 2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.722273 3 Cl s 119 -2.360215 4 Cl s
48 1.560511 2 C pz 52 1.174983 2 C pz
83 0.757466 3 Cl pz 82 -0.660236 3 Cl py
118 0.620356 4 Cl pz 87 0.587775 3 Cl pz
81 -0.582673 3 Cl px 116 0.569457 4 Cl px
Vector 71 Occ=0.000000D+00 E= 8.048573D-01
MO Center= -1.2D+00, -5.0D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.428580 2 C s 6 -3.761368 1 S s
84 -3.637268 3 Cl s 135 2.021589 5 H s
119 -1.586176 4 Cl s 5 1.408877 1 S s
136 -1.378209 5 H s 87 -0.999778 3 Cl pz
51 -0.940739 2 C py 46 -0.881678 2 C px
Vector 72 Occ=0.000000D+00 E= 8.534328D-01
MO Center= 5.9D-02, -3.5D-02, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.880138 3 Cl s 119 -1.720505 4 Cl s
48 1.248134 2 C pz 21 -1.080003 1 S pz
83 0.950027 3 Cl pz 52 0.852168 2 C pz
118 0.831588 4 Cl pz 85 -0.780639 3 Cl px
120 0.761773 4 Cl px 25 0.691491 1 S pz
Vector 73 Occ=0.000000D+00 E= 9.111660D-01
MO Center= -2.3D-01, 4.6D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.154189 2 C s 22 -4.040909 1 S s
119 -1.805499 4 Cl s 47 -1.580933 2 C py
45 -1.286561 2 C s 23 -1.269988 1 S px
6 -1.161512 1 S s 24 -1.065710 1 S py
50 -1.008875 2 C px 21 0.851904 1 S pz
Vector 74 Occ=0.000000D+00 E= 9.211084D-01
MO Center= 2.8D-01, 2.7D-01, 2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.713377 2 C s 22 -3.792758 1 S s
84 -3.137588 3 Cl s 119 1.473162 4 Cl s
52 -1.327995 2 C pz 45 -1.089039 2 C s
23 -0.964419 1 S px 47 -0.913729 2 C py
48 -0.912532 2 C pz 50 -0.808198 2 C px
Vector 75 Occ=0.000000D+00 E= 9.381779D-01
MO Center= -6.9D-01, -6.4D-02, 2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.543919 1 S s 49 2.967762 2 C s
46 2.742217 2 C px 22 -1.986718 1 S s
84 -1.979808 3 Cl s 119 -1.776272 4 Cl s
136 1.500191 5 H s 25 1.282102 1 S pz
5 -1.228375 1 S s 134 -1.177813 5 H s
Vector 76 Occ=0.000000D+00 E= 9.638968D-01
MO Center= -2.2D-01, -1.1D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.706012 2 C s 119 -2.612881 4 Cl s
84 -2.431843 3 Cl s 6 -1.957362 1 S s
134 1.234105 5 H s 45 1.106823 2 C s
50 1.064997 2 C px 22 0.969966 1 S s
5 0.930609 1 S s 19 -0.575994 1 S px
Vector 77 Occ=0.000000D+00 E= 1.005686D+00
MO Center= -3.9D-01, 4.5D-02, -4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.286057 2 C s 84 -4.033268 3 Cl s
6 -2.463569 1 S s 45 1.881385 2 C s
52 -1.833515 2 C pz 46 -1.821662 2 C px
48 1.525452 2 C pz 50 1.300559 2 C px
68 1.240591 3 Cl s 47 -1.219075 2 C py
Vector 78 Occ=0.000000D+00 E= 1.020085D+00
MO Center= -1.4D-01, 2.3D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.969001 4 Cl s 49 -3.591572 2 C s
6 2.378221 1 S s 46 2.199321 2 C px
50 -1.877502 2 C px 103 -1.793206 4 Cl s
48 1.768463 2 C pz 52 -1.427080 2 C pz
45 -1.078999 2 C s 47 0.981998 2 C py
Vector 79 Occ=0.000000D+00 E= 1.041197D+00
MO Center= -1.1D+00, -2.4D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.082192 2 C s 22 -4.229086 1 S s
50 -2.083271 2 C px 6 -2.065339 1 S s
51 -1.601303 2 C py 46 1.304279 2 C px
5 1.223795 1 S s 68 -1.046427 3 Cl s
19 -0.869400 1 S px 84 0.797557 3 Cl s
Vector 80 Occ=0.000000D+00 E= 1.050623D+00
MO Center= -1.0D+00, -3.6D-01, -5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.102606 2 C s 84 -2.958073 3 Cl s
22 -2.617093 1 S s 48 2.075840 2 C pz
52 -2.062684 2 C pz 68 1.100537 3 Cl s
25 1.009374 1 S pz 141 -0.891959 5 H py
103 -0.855261 4 Cl s 136 0.838647 5 H s
Vector 81 Occ=0.000000D+00 E= 1.097511D+00
MO Center= -1.3D+00, -5.6D-01, -6.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.772078 2 C s 84 -4.726695 3 Cl s
22 -3.562649 1 S s 6 -2.534914 1 S s
51 -1.475689 2 C py 52 -1.388175 2 C pz
19 -1.360387 1 S px 45 1.180520 2 C s
87 -1.022245 3 Cl pz 5 0.970387 1 S s
Vector 82 Occ=0.000000D+00 E= 1.141272D+00
MO Center= -9.8D-02, -2.4D-01, 4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.746862 2 C s 45 -4.258799 2 C s
22 -3.629737 1 S s 6 2.924070 1 S s
41 1.846512 2 C s 47 1.835178 2 C py
23 -1.519684 1 S px 19 1.197712 1 S px
51 -1.140808 2 C py 119 -0.890563 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.279253D+00
MO Center= 1.0D-01, 1.2D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.368329 1 S s 119 -1.885271 4 Cl s
68 1.490652 3 Cl s 103 1.456621 4 Cl s
84 -1.415883 3 Cl s 67 -1.344132 3 Cl s
102 -1.281063 4 Cl s 50 1.151515 2 C px
6 -0.935111 1 S s 23 0.855581 1 S px
Vector 84 Occ=0.000000D+00 E= 1.314879D+00
MO Center= 2.0D-01, 9.6D-02, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.132356 4 Cl s 84 -1.903931 3 Cl s
102 1.315135 4 Cl s 103 -1.161544 4 Cl s
59 1.026861 2 C d -1 67 -0.994166 3 Cl s
68 0.933344 3 Cl s 52 -0.881457 2 C pz
87 -0.752215 3 Cl pz 122 -0.755422 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.365002D+00
MO Center= 1.7D-02, 1.6D-01, -8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.169003 2 C px 45 -1.946903 2 C s
6 1.895576 1 S s 22 -1.496164 1 S s
119 1.235651 4 Cl s 58 -1.177381 2 C d -2
50 -0.957624 2 C px 16 0.920763 1 S px
47 0.854140 2 C py 103 -0.785708 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.394255D+00
MO Center= 4.3D-01, 1.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.188048 3 Cl s 84 -3.149867 3 Cl s
103 -2.599398 4 Cl s 119 2.462644 4 Cl s
48 2.333782 2 C pz 52 -1.887284 2 C pz
67 -1.697461 3 Cl s 102 1.421120 4 Cl s
87 -1.085654 3 Cl pz 83 1.014031 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.474923D+00
MO Center= 4.3D-01, 2.6D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.277861 2 C s 49 -5.115808 2 C s
103 -4.220434 4 Cl s 119 2.884671 4 Cl s
68 -2.635083 3 Cl s 84 2.152537 3 Cl s
41 -1.635264 2 C s 102 1.625693 4 Cl s
6 -1.468888 1 S s 118 1.466785 4 Cl pz
Vector 88 Occ=0.000000D+00 E= 1.481644D+00
MO Center= -3.2D-01, 1.6D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.162169 1 S s 46 3.563602 2 C px
103 -1.896043 4 Cl s 68 -1.802931 3 Cl s
22 -1.753282 1 S s 60 1.589971 2 C d 0
16 1.543574 1 S px 50 -1.505991 2 C px
58 -1.377405 2 C d -2 84 1.165798 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.526524D+00
MO Center= -3.0D-01, 1.8D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.930341 3 Cl s 48 3.256783 2 C pz
61 -2.151765 2 C d 1 103 -1.727514 4 Cl s
45 -1.609884 2 C s 83 1.297282 3 Cl pz
84 -1.281925 3 Cl s 6 1.255610 1 S s
80 1.133015 3 Cl pz 142 -1.036634 5 H pz
Vector 90 Occ=0.000000D+00 E= 1.544733D+00
MO Center= -1.2D+00, -4.1D-01, -6.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.620324 4 Cl s 134 2.629419 5 H s
142 2.476444 5 H pz 18 2.456829 1 S pz
6 -2.166253 1 S s 135 2.102913 5 H s
49 1.713568 2 C s 33 -1.697585 1 S d 0
46 1.629955 2 C px 48 1.530978 2 C pz
Vector 91 Occ=0.000000D+00 E= 1.900163D+00
MO Center= -1.6D+00, -5.5D-01, 6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.862358 1 S py 14 -1.573576 1 S py
20 -1.080403 1 S py 16 -0.963491 1 S px
13 0.879924 1 S px 19 0.671429 1 S px
119 0.502410 4 Cl s 22 -0.474367 1 S s
23 -0.474215 1 S px 24 0.441206 1 S py
Vector 92 Occ=0.000000D+00 E= 2.000302D+00
MO Center= -1.6D+00, -5.3D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.300922 1 S pz 6 -1.978533 1 S s
15 -1.828566 1 S pz 134 1.691374 5 H s
21 -1.185728 1 S pz 45 1.131129 2 C s
49 1.023890 2 C s 142 0.785472 5 H pz
25 0.708240 1 S pz 33 -0.655252 1 S d 0
Vector 93 Occ=0.000000D+00 E= 2.150219D+00
MO Center= -1.5D+00, -5.3D-01, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.212834 1 S s 49 -3.336926 2 C s
16 -2.992848 1 S px 45 2.474191 2 C s
6 -2.198966 1 S s 17 -1.883167 1 S py
46 -1.693409 2 C px 13 1.573871 1 S px
50 1.472613 2 C px 136 -1.299205 5 H s
Vector 94 Occ=0.000000D+00 E= 2.396007D+00
MO Center= -1.2D+00, -4.3D-01, 6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.472723 2 C s 119 -0.979772 4 Cl s
28 -0.713598 1 S d 0 33 0.670857 1 S d 0
6 0.527277 1 S s 134 -0.522325 5 H s
29 0.492906 1 S d 1 79 -0.492297 3 Cl py
76 0.483808 3 Cl py 22 -0.435781 1 S s
Vector 95 Occ=0.000000D+00 E= 2.399347D+00
MO Center= -1.2D+00, -4.6D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.844792 1 S d -1 32 -0.690319 1 S d -1
6 -0.602248 1 S s 114 0.539947 4 Cl py
111 -0.531706 4 Cl py 84 0.508942 3 Cl s
119 -0.460371 4 Cl s 21 0.387522 1 S pz
29 0.384572 1 S d 1 52 0.383789 2 C pz
Vector 96 Occ=0.000000D+00 E= 2.437275D+00
MO Center= -9.4D-01, -3.8D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.107370 2 C s 30 0.863206 1 S d 2
84 -0.795654 3 Cl s 119 -0.797013 4 Cl s
35 -0.718914 1 S d 2 114 -0.649766 4 Cl py
22 -0.640636 1 S s 111 0.636644 4 Cl py
79 -0.550282 3 Cl py 76 0.525825 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.474302D+00
MO Center= 2.3D-01, 7.4D-02, -8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.658901 3 Cl py 76 1.559056 3 Cl py
82 0.956727 3 Cl py 49 0.758349 2 C s
70 -0.618178 3 Cl py 86 -0.488791 3 Cl py
6 -0.445036 1 S s 78 -0.410789 3 Cl px
22 -0.408567 1 S s 84 -0.399768 3 Cl s
Vector 98 Occ=0.000000D+00 E= 2.474998D+00
MO Center= 5.9D-01, 1.3D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.257943 3 Cl px 75 1.197281 3 Cl px
113 0.892382 4 Cl px 81 0.867835 3 Cl px
110 -0.862871 4 Cl px 115 -0.855272 4 Cl pz
112 0.763908 4 Cl pz 80 -0.753694 3 Cl pz
77 0.680808 3 Cl pz 116 -0.638186 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.481228D+00
MO Center= 5.1D-02, -9.7D-02, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.611407 4 Cl py 111 1.509402 4 Cl py
117 0.909958 4 Cl py 105 -0.597613 4 Cl py
84 0.495844 3 Cl s 121 -0.439826 4 Cl py
30 -0.382541 1 S d 2 134 0.381522 5 H s
27 0.378335 1 S d -1 32 -0.365980 1 S d -1
Vector 100 Occ=0.000000D+00 E= 2.533745D+00
MO Center= 4.3D-01, 1.1D-02, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.659025 2 C s 78 -1.104577 3 Cl px
134 -1.104701 5 H s 113 -1.007947 4 Cl px
115 0.981858 4 Cl pz 75 0.945671 3 Cl px
110 0.897574 4 Cl px 112 -0.897890 4 Cl pz
22 -0.853563 1 S s 84 -0.846938 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.542929D+00
MO Center= 2.9D-01, -1.5D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.272866 3 Cl pz 77 -1.069442 3 Cl pz
84 -0.968339 3 Cl s 49 0.906557 2 C s
22 -0.828794 1 S s 52 -0.694662 2 C pz
114 -0.672739 4 Cl py 113 0.662913 4 Cl px
83 -0.650318 3 Cl pz 111 0.576154 4 Cl py
Vector 102 Occ=0.000000D+00 E= 2.569127D+00
MO Center= -2.3D-01, -1.5D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.805688 2 C s 22 -1.453552 1 S s
45 -1.426592 2 C s 16 1.289265 1 S px
134 1.261502 5 H s 46 1.105281 2 C px
6 0.967575 1 S s 33 -0.952591 1 S d 0
17 0.940118 1 S py 31 0.816618 1 S d -2
Vector 103 Occ=0.000000D+00 E= 2.588658D+00
MO Center= 8.1D-01, 2.1D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.883468 2 C s 119 -0.762010 4 Cl s
22 0.735868 1 S s 50 0.675993 2 C px
84 -0.653851 3 Cl s 113 0.622259 4 Cl px
92 -0.564269 3 Cl d 2 110 -0.524291 4 Cl px
134 0.480359 5 H s 125 -0.434768 4 Cl d 0
Vector 104 Occ=0.000000D+00 E= 2.614961D+00
MO Center= 7.9D-01, 2.1D-01, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.803641 3 Cl s 52 0.700542 2 C pz
88 0.638541 3 Cl d -2 119 -0.579410 4 Cl s
89 0.501536 3 Cl d -1 123 -0.478021 4 Cl d -2
49 -0.465319 2 C s 124 0.450914 4 Cl d -1
93 -0.424429 3 Cl d -2 22 0.413454 1 S s
Vector 105 Occ=0.000000D+00 E= 2.619592D+00
MO Center= 7.4D-01, 1.7D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.860086 2 C s 84 -1.535505 3 Cl s
22 -1.274624 1 S s 52 -0.891038 2 C pz
127 -0.723597 4 Cl d 2 80 0.547119 3 Cl pz
119 0.507938 4 Cl s 92 0.501330 3 Cl d 2
115 0.468672 4 Cl pz 132 0.465700 4 Cl d 2
Vector 106 Occ=0.000000D+00 E= 2.636262D+00
MO Center= 5.5D-01, 7.6D-02, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.086109 2 C s 119 -1.939370 4 Cl s
22 -1.452386 1 S s 115 -1.044055 4 Cl pz
112 0.806493 4 Cl pz 136 0.636442 5 H s
103 0.631559 4 Cl s 78 0.597098 3 Cl px
48 -0.569348 2 C pz 84 -0.568881 3 Cl s
Vector 107 Occ=0.000000D+00 E= 2.664936D+00
MO Center= 6.6D-02, -3.9D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.675978 3 Cl s 49 1.663209 2 C s
48 1.032542 2 C pz 52 -1.029484 2 C pz
22 -0.919982 1 S s 18 -0.910696 1 S pz
80 0.766564 3 Cl pz 134 -0.720723 5 H s
78 -0.700486 3 Cl px 25 0.693429 1 S pz
Vector 108 Occ=0.000000D+00 E= 2.684499D+00
MO Center= 4.6D-01, 5.7D-02, -6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.349611 2 C s 84 -2.100927 3 Cl s
119 -1.796946 4 Cl s 45 -1.256498 2 C s
134 1.262381 5 H s 16 1.017641 1 S px
50 0.986095 2 C px 80 0.891300 3 Cl pz
18 0.812095 1 S pz 17 0.733322 1 S py
Vector 109 Occ=0.000000D+00 E= 2.706154D+00
MO Center= 7.2D-01, 1.6D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.619123 4 Cl d -2 6 0.615194 1 S s
45 -0.548208 2 C s 89 0.543368 3 Cl d -1
128 -0.500737 4 Cl d -2 124 0.450423 4 Cl d -1
94 -0.446906 3 Cl d -1 22 0.388704 1 S s
16 0.384560 1 S px 129 -0.382210 4 Cl d -1
Vector 110 Occ=0.000000D+00 E= 2.745202D+00
MO Center= 6.0D-01, 1.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.195757 2 C s 22 -1.852351 1 S s
134 -1.081571 5 H s 84 -0.822628 3 Cl s
119 -0.813018 4 Cl s 6 0.666069 1 S s
46 0.593850 2 C px 89 -0.591593 3 Cl d -1
94 0.528938 3 Cl d -1 47 -0.507565 2 C py
Vector 111 Occ=0.000000D+00 E= 2.791239D+00
MO Center= 2.7D-01, 5.3D-02, -8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.882574 5 H s 49 1.748890 2 C s
46 -1.306328 2 C px 84 -1.154828 3 Cl s
119 -0.911888 4 Cl s 50 0.807235 2 C px
18 -0.796703 1 S pz 135 0.783163 5 H s
16 -0.752094 1 S px 133 0.733824 5 H s
Vector 112 Occ=0.000000D+00 E= 2.803626D+00
MO Center= 8.1D-01, 1.9D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.996319 4 Cl s 84 -0.818621 3 Cl s
52 -0.788761 2 C pz 90 0.767991 3 Cl d 0
48 0.753178 2 C pz 125 -0.717761 4 Cl d 0
95 -0.700171 3 Cl d 0 130 0.635086 4 Cl d 0
18 -0.564352 1 S pz 118 -0.457991 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.826062D+00
MO Center= -9.8D-01, -4.5D-01, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.174054 1 S s 134 -3.040956 5 H s
49 -1.626121 2 C s 18 -1.341485 1 S pz
46 1.333978 2 C px 45 -1.315055 2 C s
133 1.305504 5 H s 84 1.050283 3 Cl s
47 1.042749 2 C py 142 -0.963948 5 H pz
Vector 114 Occ=0.000000D+00 E= 2.879219D+00
MO Center= 5.1D-01, 2.8D-01, -9.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.330254 2 C pz 68 1.687389 3 Cl s
103 -1.602003 4 Cl s 80 0.874079 3 Cl pz
115 0.824133 4 Cl pz 96 0.717661 3 Cl d 1
61 -0.686737 2 C d 1 78 -0.665475 3 Cl px
113 0.659776 4 Cl px 131 0.650173 4 Cl d 1
Vector 115 Occ=0.000000D+00 E= 2.977284D+00
MO Center= 1.9D-01, 2.7D-01, 8.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.606304 2 C s 103 -1.409975 4 Cl s
68 -1.163136 3 Cl s 46 1.107577 2 C px
47 -1.041671 2 C py 43 0.959109 2 C py
39 -0.842239 2 C py 115 0.730571 4 Cl pz
22 -0.692639 1 S s 80 -0.641954 3 Cl pz
Vector 116 Occ=0.000000D+00 E= 3.155317D+00
MO Center= 2.7D-02, 2.7D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.874332 2 C s 6 -2.130235 1 S s
49 -2.050687 2 C s 103 -1.906109 4 Cl s
68 -1.553459 3 Cl s 43 -1.430340 2 C py
16 -1.410664 1 S px 22 1.348648 1 S s
115 1.207975 4 Cl pz 80 -1.026399 3 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.452368D+00
MO Center= -1.3D-01, 2.6D-01, 4.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.082660 2 C px 103 -1.730863 4 Cl s
49 -1.271036 2 C s 38 -1.236711 2 C px
115 1.192068 4 Cl pz 68 -1.183678 3 Cl s
45 1.157044 2 C s 16 1.110352 1 S px
46 1.031955 2 C px 60 0.924991 2 C d 0
Vector 118 Occ=0.000000D+00 E= 3.476590D+00
MO Center= -2.7D-03, 3.1D-01, -5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.073918 2 C pz 68 2.053425 3 Cl s
103 -1.629706 4 Cl s 80 1.415878 3 Cl pz
61 -1.335374 2 C d 1 40 -1.257283 2 C pz
48 1.232020 2 C pz 115 1.034267 4 Cl pz
78 -1.001404 3 Cl px 113 0.918160 4 Cl px
Vector 119 Occ=0.000000D+00 E= 3.606602D+00
MO Center= -7.4D-02, 3.1D-01, 2.0D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.346013 2 C s 22 -1.552145 1 S s
84 -1.051008 3 Cl s 119 -0.965675 4 Cl s
45 -0.883290 2 C s 57 -0.847151 2 C d 2
103 0.676205 4 Cl s 51 -0.638943 2 C py
115 -0.525441 4 Cl pz 53 -0.517968 2 C d -2
Vector 120 Occ=0.000000D+00 E= 3.637820D+00
MO Center= -2.1D-01, 2.7D-01, -4.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.250005 2 C pz 54 1.072258 2 C d -1
59 -0.956185 2 C d -1 68 0.947821 3 Cl s
103 -0.929576 4 Cl s 18 -0.576696 1 S pz
78 -0.427136 3 Cl px 80 0.425518 3 Cl pz
61 -0.421518 2 C d 1 49 -0.394314 2 C s
Vector 121 Occ=0.000000D+00 E= 3.670730D+00
MO Center= -8.9D-02, 3.4D-01, 3.6D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.452856 2 C px 6 1.239413 1 S s
49 -1.125819 2 C s 68 -0.953542 3 Cl s
58 -0.909649 2 C d -2 53 0.833903 2 C d -2
84 0.819904 3 Cl s 16 0.798754 1 S px
57 -0.711566 2 C d 2 62 0.669519 2 C d 2
Vector 122 Occ=0.000000D+00 E= 3.730048D+00
MO Center= -8.7D-02, 3.9D-01, 3.2D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.024838 2 C d 0 60 0.994182 2 C d 0
45 -0.974589 2 C s 6 0.953625 1 S s
46 0.682026 2 C px 58 -0.622566 2 C d -2
22 -0.566793 1 S s 53 0.552270 2 C d -2
62 -0.455062 2 C d 2 16 0.441311 1 S px
Vector 123 Occ=0.000000D+00 E= 3.777250D+00
MO Center= -7.4D-02, 3.2D-01, -2.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.114704 2 C d 1 61 -0.800649 2 C d 1
44 -0.632558 2 C pz 18 0.508042 1 S pz
49 0.433058 2 C s 77 0.348544 3 Cl pz
67 0.336422 3 Cl s 113 -0.324214 4 Cl px
102 -0.321915 4 Cl s 112 0.293239 4 Cl pz
Vector 124 Occ=0.000000D+00 E= 3.916282D+00
MO Center= -1.8D+00, -8.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.072447 5 H py 84 -0.727810 3 Cl s
119 0.715444 4 Cl s 141 -0.693826 5 H py
137 -0.598506 5 H px 52 -0.550869 2 C pz
140 0.410485 5 H px 22 -0.304490 1 S s
45 0.250646 2 C s 49 0.246733 2 C s
Vector 125 Occ=0.000000D+00 E= 3.989827D+00
MO Center= -1.7D+00, -8.3D-01, -1.1D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.068201 1 S s 22 -0.885459 1 S s
137 -0.874373 5 H px 139 0.807602 5 H pz
142 -0.806608 5 H pz 135 -0.579135 5 H s
140 0.556135 5 H px 18 -0.546567 1 S pz
136 0.531023 5 H s 49 0.414576 2 C s
Vector 126 Occ=0.000000D+00 E= 4.080099D+00
MO Center= -1.7D+00, -8.3D-01, -1.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.799668 2 C s 6 -1.542936 1 S s
84 -1.199891 3 Cl s 135 1.173374 5 H s
142 1.133185 5 H pz 139 -0.982317 5 H pz
137 -0.623791 5 H px 18 0.591118 1 S pz
140 0.527396 5 H px 138 -0.516414 5 H py
Vector 127 Occ=0.000000D+00 E= 8.269561D+00
MO Center= -1.6D+00, -5.7D-01, 5.3D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.017938 1 S s 3 -2.562252 1 S s
5 -1.879477 1 S s 49 -1.816277 2 C s
6 0.847157 1 S s 84 0.579979 3 Cl s
51 0.472120 2 C py 2 0.456499 1 S s
22 0.452726 1 S s 134 0.454353 5 H s
Vector 128 Occ=0.000000D+00 E= 1.009932D+01
MO Center= 8.8D-01, 2.0D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.325834 3 Cl s 101 2.162725 4 Cl s
65 -1.959848 3 Cl s 100 -1.822674 4 Cl s
67 -1.504088 3 Cl s 68 1.409784 3 Cl s
102 -1.398351 4 Cl s 84 -1.337598 3 Cl s
103 1.325028 4 Cl s 49 1.300078 2 C s
Vector 129 Occ=0.000000D+00 E= 1.014647D+01
MO Center= 8.9D-01, 2.0D-01, 8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.335984 4 Cl s 66 2.172812 3 Cl s
100 1.963415 4 Cl s 65 -1.826210 3 Cl s
84 -1.496909 3 Cl s 102 1.496995 4 Cl s
119 1.417975 4 Cl s 67 -1.390098 3 Cl s
103 -1.266863 4 Cl s 68 1.158285 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767842D+01
MO Center= -1.6D+00, -5.8D-01, 7.2D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.199575 1 S py 8 -1.056881 1 S py
14 -0.827513 1 S py 10 -0.657768 1 S px
7 0.579568 1 S px 17 0.532184 1 S py
13 0.452034 1 S px 20 -0.289910 1 S py
16 -0.274322 1 S px 19 0.175473 1 S px
Vector 131 Occ=0.000000D+00 E= 1.781942D+01
MO Center= -1.6D+00, -5.7D-01, 7.7D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.359361 1 S pz 9 -1.186094 1 S pz
15 -1.000441 1 S pz 18 0.921255 1 S pz
6 -0.531044 1 S s 49 0.521282 2 C s
134 0.371805 5 H s 21 -0.308869 1 S pz
10 -0.298863 1 S px 45 0.285524 2 C s
Vector 132 Occ=0.000000D+00 E= 1.796839D+01
MO Center= -1.6D+00, -5.7D-01, 7.2D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.261500 1 S s 10 1.202307 1 S px
49 1.087652 2 C s 16 1.048931 1 S px
7 -1.036720 1 S px 13 -0.966106 1 S px
45 -0.968092 2 C s 6 0.837808 1 S s
11 0.692108 1 S py 17 0.623900 1 S py
Vector 133 Occ=0.000000D+00 E= 2.368963D+01
MO Center= -1.2D-01, 3.5D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.177819 2 C s 36 2.022551 2 C s
49 1.485152 2 C s 22 -0.808244 1 S s
45 -0.734016 2 C s 41 0.561881 2 C s
84 -0.345928 3 Cl s 119 -0.296142 4 Cl s
23 -0.260730 1 S px 51 -0.247692 2 C py
Vector 134 Occ=0.000000D+00 E= 2.612435D+01
MO Center= 8.5D-01, 2.5D-01, -9.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.999481 3 Cl py 70 2.968900 3 Cl py
76 -2.107359 3 Cl py 108 1.119103 4 Cl py
105 1.107666 4 Cl py 79 1.100071 3 Cl py
111 -0.785813 4 Cl py 107 0.742000 4 Cl px
104 0.734444 4 Cl px 72 -0.724780 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.613211D+01
MO Center= 9.1D-01, 1.7D-01, 8.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.644533 4 Cl py 105 2.617743 4 Cl py
111 -1.859295 4 Cl py 72 1.250125 3 Cl px
69 1.237473 3 Cl px 109 1.155717 4 Cl pz
106 1.143763 4 Cl pz 107 -1.101231 4 Cl px
104 -1.090099 4 Cl px 114 0.973782 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.623757D+01
MO Center= 8.8D-01, 2.0D-01, 8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.892936 4 Cl py 105 1.875639 4 Cl py
73 -1.683204 3 Cl py 70 -1.667850 3 Cl py
111 -1.342495 4 Cl py 107 1.228079 4 Cl px
104 1.216651 4 Cl px 76 1.193867 3 Cl py
72 -1.176319 3 Cl px 69 -1.165413 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.633355D+01
MO Center= 8.9D-01, 2.1D-01, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.258588 3 Cl px 69 2.240001 3 Cl px
107 2.107179 4 Cl px 104 2.089823 4 Cl px
75 -1.613681 3 Cl px 110 -1.505471 4 Cl px
109 -1.168559 4 Cl pz 106 -1.159077 4 Cl pz
74 1.036129 3 Cl pz 71 1.027720 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.713943D+01
MO Center= 8.6D-01, 2.1D-01, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.983531 3 Cl pz 74 1.984591 3 Cl pz
106 1.774901 4 Cl pz 109 1.775739 4 Cl pz
104 1.703231 4 Cl px 107 1.704069 4 Cl px
69 -1.578389 3 Cl px 72 -1.579218 3 Cl px
77 -1.521188 3 Cl pz 112 -1.363508 4 Cl pz
Vector 139 Occ=0.000000D+00 E= 2.749610D+01
MO Center= 8.6D-01, 2.0D-01, 3.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.265617 2 C s 71 2.254898 3 Cl pz
74 2.249499 3 Cl pz 106 -2.237373 4 Cl pz
109 -2.231909 4 Cl pz 77 -1.759896 3 Cl pz
112 1.748043 4 Cl pz 45 -1.661860 2 C s
80 1.277144 3 Cl pz 115 -1.277586 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895719D+02
MO Center= -1.6D+00, -5.8D-01, 7.2D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880689 1 S s 1 -1.538800 1 S s
3 -1.365534 1 S s 4 0.912130 1 S s
5 -0.413680 1 S s 49 -0.401273 2 C s
6 0.194890 1 S s 84 0.133740 3 Cl s
51 0.104315 2 C py 119 0.103104 4 Cl s
Vector 141 Occ=0.000000D+00 E= 2.162057D+02
MO Center= 8.8D-01, 2.1D-01, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.412144 3 Cl s 99 1.297825 4 Cl s
63 -1.135674 3 Cl s 65 -1.070390 3 Cl s
98 -1.043746 4 Cl s 100 -0.983672 4 Cl s
66 0.730673 3 Cl s 101 0.671392 4 Cl s
67 -0.347521 3 Cl s 68 0.324024 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162520D+02
MO Center= 8.8D-01, 2.0D-01, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.412510 4 Cl s 64 1.298192 3 Cl s
98 1.135754 4 Cl s 100 1.072185 4 Cl s
63 -1.043826 3 Cl s 65 -0.985468 3 Cl s
101 -0.733715 4 Cl s 66 0.674417 3 Cl s
84 -0.350287 3 Cl s 102 0.345746 4 Cl s
center of mass
--------------
x = 0.10696185 y = -0.01263581 z = 0.00123884
moments of inertia (a.u.)
------------------
579.931960691706 -154.353332520042 -5.172053543378
-154.353332520042 1025.303915299445 23.880981192435
-5.172053543378 23.880981192435 560.430722691476
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.050903 -1.428963 -1.428963 2.807024
1 0 1 0 -0.175060 0.887588 0.887588 -1.950237
1 0 0 1 -0.293824 0.361398 0.361398 -1.016620
2 2 0 0 -41.609072 -148.451559 -148.451559 255.294046
2 1 1 0 -0.241597 -39.810600 -39.810600 79.379603
2 1 0 1 1.273209 -2.497049 -2.497049 6.267308
2 0 2 0 -41.299039 -35.671365 -35.671365 30.043691
2 0 1 1 0.903374 5.311004 5.311004 -9.718634
2 0 0 2 -40.346091 -148.475733 -148.475733 256.605376
Line search:
step= 1.00 grad=-7.0D-03 hess= 1.4D-03 energy= -1357.253944 mode=downhill
new step= 2.50 predicted energy= -1357.257088
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.61556098 -0.55106304 0.03906453
2 C 6.0000 -0.16942183 0.44101999 0.06031124
3 Cl 17.0000 0.87662645 0.26129202 -1.38887920
4 Cl 17.0000 0.96506783 0.10490299 1.35244155
5 H 1.0000 -1.83697322 -0.95828547 -1.20091233
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 255.1510206235
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.9252360471 -1.7080457858 -1.5749966520
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 249.2
Time prior to 1st pass: 249.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2467887642 -1.61D+03 5.46D-03 3.30D-02 250.6
d= 0,ls=0.0,diis 2 -1357.2545001034 -7.71D-03 1.29D-03 2.43D-03 252.0
d= 0,ls=0.0,diis 3 -1357.2547917695 -2.92D-04 7.03D-04 3.29D-03 253.4
d= 0,ls=0.0,diis 4 -1357.2552322773 -4.41D-04 2.95D-04 5.98D-05 254.7
d= 0,ls=0.0,diis 5 -1357.2552521399 -1.99D-05 7.39D-05 1.45D-05 256.1
d= 0,ls=0.0,diis 6 -1357.2552550774 -2.94D-06 3.62D-05 7.74D-07 257.5
d= 0,ls=0.0,diis 7 -1357.2552554366 -3.59D-07 2.10D-05 1.24D-07 258.8
d= 0,ls=0.0,diis 8 -1357.2552554760 -3.95D-08 8.56D-06 1.54D-08 260.2
Total DFT energy = -1357.255255476034
One electron energy = -2392.671526376802
Coulomb energy = 868.409171889210
Exchange-Corr. energy = -88.143921611973
Nuclear repulsion energy = 255.151020623532
Numeric. integr. density = 57.999996627492
Total iterative time = 11.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024860D+02
MO Center= 8.8D-01, 2.6D-01, -1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024852D+02
MO Center= 9.7D-01, 1.0D-01, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411412 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972501D+01
MO Center= -1.6D+00, -5.5D-01, 3.9D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654395 1 S s 1 0.410779 1 S s
Vector 4 Occ=2.000000D+00 E=-1.042148D+01
MO Center= -1.7D-01, 4.4D-01, 6.0D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564165 2 C s 37 0.464231 2 C s
Vector 5 Occ=2.000000D+00 E=-9.628227D+00
MO Center= 8.8D-01, 2.6D-01, -1.4D+00, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615789 3 Cl s 65 0.496081 3 Cl s
64 -0.327134 3 Cl s 63 -0.121922 3 Cl s
67 0.050278 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.628016D+00
MO Center= 9.6D-01, 1.1D-01, 1.3D+00, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615775 4 Cl s 100 0.496061 4 Cl s
99 -0.327128 4 Cl s 98 -0.121919 4 Cl s
102 0.050357 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091517D+00
MO Center= -1.6D+00, -5.5D-01, 3.8D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598002 1 S s 3 0.515888 1 S s
2 -0.320392 1 S s 1 -0.119715 1 S s
5 0.046574 1 S s 49 0.037684 2 C s
Vector 8 Occ=2.000000D+00 E=-7.352777D+00
MO Center= 8.8D-01, 2.6D-01, -1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.982267 3 Cl pz 69 -0.745642 3 Cl px
74 0.266274 3 Cl pz 72 -0.202126 3 Cl px
70 0.110881 3 Cl py 77 0.036646 3 Cl pz
73 0.030057 3 Cl py 75 -0.027876 3 Cl px
Vector 9 Occ=2.000000D+00 E=-7.352601D+00
MO Center= 9.7D-01, 1.0D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.895736 4 Cl pz 104 0.830984 4 Cl px
109 0.242817 4 Cl pz 107 0.225260 4 Cl px
105 -0.200452 4 Cl py 108 -0.054339 4 Cl py
112 0.033429 4 Cl pz 110 0.031074 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.347120D+00
MO Center= 8.8D-01, 2.6D-01, -1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.973039 3 Cl px 71 0.704420 3 Cl pz
70 0.303541 3 Cl py 72 0.263660 3 Cl px
74 0.190877 3 Cl pz 73 0.082249 3 Cl py
75 0.035187 3 Cl px 77 0.025415 3 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.346907D+00
MO Center= 9.7D-01, 1.0D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.898826 4 Cl px 106 -0.738500 4 Cl pz
105 0.426349 4 Cl py 107 0.243550 4 Cl px
109 -0.200111 4 Cl pz 108 0.115526 4 Cl py
110 0.032559 4 Cl px 112 -0.026678 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.346763D+00
MO Center= 8.8D-01, 2.6D-01, -1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.196121 3 Cl py 73 0.324098 3 Cl py
71 -0.269935 3 Cl pz 69 -0.177732 3 Cl px
74 -0.073144 3 Cl pz 72 -0.048157 3 Cl px
76 0.043210 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.346397D+00
MO Center= 9.7D-01, 1.0D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.145923 4 Cl py 106 0.431652 4 Cl pz
108 0.310494 4 Cl py 104 -0.188911 4 Cl px
109 0.116960 4 Cl pz 107 -0.051186 4 Cl px
111 0.041409 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013339D+00
MO Center= -1.6D+00, -5.5D-01, 3.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.461848 1 S pz 10 0.385601 1 S px
11 0.374186 1 S py 9 0.247011 1 S pz
7 0.206269 1 S px 8 0.200150 1 S py
15 0.036602 1 S pz 13 0.031228 1 S px
14 0.029918 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010396D+00
MO Center= -1.6D+00, -5.5D-01, 4.0D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.524193 1 S pz 10 -0.432663 1 S px
9 0.280578 1 S pz 7 -0.231602 1 S px
11 -0.200852 1 S py 8 -0.107541 1 S py
15 0.040378 1 S pz 13 -0.033936 1 S px
Vector 16 Occ=2.000000D+00 E=-6.006879D+00
MO Center= -1.6D+00, -5.5D-01, 3.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.567618 1 S py 10 -0.407881 1 S px
8 0.304079 1 S py 7 -0.218493 1 S px
12 -0.119235 1 S pz 9 -0.063889 1 S pz
14 0.042368 1 S py 13 -0.030700 1 S px
Vector 17 Occ=2.000000D+00 E=-8.096987D-01
MO Center= 4.7D-01, 1.7D-01, 8.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.360166 4 Cl s 67 0.324673 3 Cl s
103 0.325691 4 Cl s 68 0.292751 3 Cl s
41 0.249134 2 C s 101 -0.245069 4 Cl s
66 -0.221060 3 Cl s 49 -0.173033 2 C s
5 0.145204 1 S s 22 0.131152 1 S s
Vector 18 Occ=2.000000D+00 E=-7.206488D-01
MO Center= 8.0D-01, 2.0D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.452378 3 Cl s 102 -0.425607 4 Cl s
68 0.416106 3 Cl s 103 -0.390701 4 Cl s
66 -0.303615 3 Cl s 101 0.285490 4 Cl s
65 -0.150888 3 Cl s 100 0.141758 4 Cl s
44 -0.081361 2 C pz 64 0.076670 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.663834D-01
MO Center= -1.1D+00, -3.5D-01, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.553615 1 S s 6 0.347345 1 S s
4 -0.317717 1 S s 67 -0.194012 3 Cl s
68 -0.181393 3 Cl s 3 -0.171844 1 S s
49 -0.167746 2 C s 102 -0.163273 4 Cl s
103 -0.151936 4 Cl s 66 0.128782 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.694633D-01
MO Center= -1.9D-01, -1.0D-01, -4.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.337280 2 C s 45 0.293997 2 C s
103 -0.242732 4 Cl s 102 -0.213593 4 Cl s
68 -0.202863 3 Cl s 5 -0.196928 1 S s
67 -0.174924 3 Cl s 6 -0.154133 1 S s
49 -0.144718 2 C s 101 0.139236 4 Cl s
Vector 21 Occ=2.000000D+00 E=-3.456927D-01
MO Center= -3.9D-01, -1.2D-01, -3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.230375 3 Cl pz 18 0.212410 1 S pz
42 -0.170023 2 C px 134 -0.164990 5 H s
68 0.159312 3 Cl s 71 0.150968 3 Cl pz
115 0.148181 4 Cl pz 17 0.140166 1 S py
15 0.122815 1 S pz 16 0.122831 1 S px
Vector 22 Occ=2.000000D+00 E=-3.063817D-01
MO Center= 3.5D-01, 9.8D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.253417 3 Cl px 115 -0.230918 4 Cl pz
113 -0.215093 4 Cl px 44 0.195227 2 C pz
69 -0.161005 3 Cl px 103 -0.156293 4 Cl s
106 0.152453 4 Cl pz 104 0.140813 4 Cl px
48 0.134161 2 C pz 81 0.132578 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.700118D-01
MO Center= 3.9D-01, 2.2D-01, 4.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.290363 4 Cl py 79 0.288619 3 Cl py
105 -0.181421 4 Cl py 70 -0.179943 3 Cl py
43 0.167158 2 C py 82 0.167830 3 Cl py
117 0.166685 4 Cl py 111 0.135247 4 Cl py
76 0.133941 3 Cl py 16 -0.131587 1 S px
Vector 24 Occ=2.000000D+00 E=-2.495092D-01
MO Center= -2.2D-01, -1.5D-01, -2.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.284792 4 Cl px 6 0.282146 1 S s
18 0.234352 1 S pz 80 0.233015 3 Cl pz
5 0.206171 1 S s 104 -0.177206 4 Cl px
116 0.164844 4 Cl px 134 -0.159027 5 H s
71 -0.148632 3 Cl pz 83 0.141257 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.049772D-01
MO Center= 3.2D-01, -2.7D-02, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.257982 4 Cl py 79 -0.239530 3 Cl py
113 0.224884 4 Cl px 78 0.219048 3 Cl px
17 0.183209 1 S py 117 0.177892 4 Cl py
82 -0.164282 3 Cl py 105 -0.158979 4 Cl py
116 0.156302 4 Cl px 70 0.146922 3 Cl py
Vector 26 Occ=2.000000D+00 E=-1.906701D-01
MO Center= 2.8D-01, 2.5D-02, -2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.327871 3 Cl py 114 -0.279170 4 Cl py
82 0.234219 3 Cl py 78 0.226031 3 Cl px
70 -0.200684 3 Cl py 117 -0.194048 4 Cl py
18 -0.181959 1 S pz 105 0.169658 4 Cl py
6 -0.160544 1 S s 81 0.153521 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.689260D-01
MO Center= 8.1D-01, 1.8D-01, -9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.349511 4 Cl pz 80 0.328801 3 Cl pz
78 0.267806 3 Cl px 118 0.255557 4 Cl pz
83 0.244702 3 Cl pz 81 0.214499 3 Cl px
106 -0.212693 4 Cl pz 113 -0.202307 4 Cl px
71 -0.200231 3 Cl pz 69 -0.162961 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.502072D-01
MO Center= -9.2D-01, -2.7D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.343683 1 S px 17 -0.336079 1 S py
20 -0.214721 1 S py 114 0.212053 4 Cl py
19 0.209739 1 S px 79 0.180950 3 Cl py
13 0.172976 1 S px 117 0.166607 4 Cl py
14 -0.162098 1 S py 49 0.154926 2 C s
Vector 29 Occ=2.000000D+00 E=-2.599709D-02
MO Center= -3.0D-01, 2.4D-01, 6.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.385764 2 C s 47 0.352544 2 C py
43 0.278127 2 C py 17 -0.263905 1 S py
49 0.251540 2 C s 51 0.216801 2 C py
20 -0.215386 1 S py 41 0.201244 2 C s
22 -0.196081 1 S s 39 0.188094 2 C py
Vector 30 Occ=0.000000D+00 E= 1.237027D-01
MO Center= -2.7D+00, -1.5D+00, -2.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.152046 2 C s 22 6.824550 1 S s
136 -5.006231 5 H s 84 2.883861 3 Cl s
25 -2.091003 1 S pz 119 1.506724 4 Cl s
51 1.428299 2 C py 23 0.943632 1 S px
52 0.921438 2 C pz 85 -0.716092 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.612797D-01
MO Center= 4.4D-01, -2.6D-01, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.870566 3 Cl s 49 -3.016192 2 C s
22 -2.822497 1 S s 50 -2.758136 2 C px
119 2.681995 4 Cl s 23 -2.091734 1 S px
87 1.783756 3 Cl pz 24 -1.683701 1 S py
85 -1.233364 3 Cl px 122 -1.056088 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.673738D-01
MO Center= -1.9D-01, -3.4D-01, 1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.987349 1 S s 119 -2.364584 4 Cl s
84 1.859703 3 Cl s 122 1.596496 4 Cl pz
136 -1.326830 5 H s 52 1.208665 2 C pz
120 1.067502 4 Cl px 50 1.042286 2 C px
87 0.657401 3 Cl pz 51 0.626273 2 C py
Vector 33 Occ=0.000000D+00 E= 1.728589D-01
MO Center= -2.8D-01, -2.2D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.835682 2 C s 84 -3.984195 3 Cl s
22 -3.695333 1 S s 23 -2.075225 1 S px
52 -1.789852 2 C pz 87 -1.778462 3 Cl pz
24 -1.437231 1 S py 85 1.379142 3 Cl px
51 -1.331792 2 C py 136 -1.033354 5 H s
Vector 34 Occ=0.000000D+00 E= 1.809868D-01
MO Center= -1.3D+00, 3.6D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.675685 2 C s 22 -7.636856 1 S s
119 -4.312690 4 Cl s 51 -2.552062 2 C py
24 -1.751735 1 S py 120 1.545369 4 Cl px
122 1.366973 4 Cl pz 52 1.247591 2 C pz
84 -1.157937 3 Cl s 50 -0.978287 2 C px
Vector 35 Occ=0.000000D+00 E= 1.880274D-01
MO Center= -1.3D+00, -1.5D+00, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.559965 2 C s 119 -3.184190 4 Cl s
51 -1.527862 2 C py 25 -1.495140 1 S pz
23 -1.457051 1 S px 24 1.329314 1 S py
50 1.234250 2 C px 52 1.228151 2 C pz
22 -1.097158 1 S s 84 -1.039666 3 Cl s
Vector 36 Occ=0.000000D+00 E= 2.130628D-01
MO Center= 4.8D-02, 2.0D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.833567 2 C s 22 -9.166837 1 S s
136 3.884598 5 H s 84 -3.730345 3 Cl s
25 3.006364 1 S pz 51 -2.956274 2 C py
119 -2.942880 4 Cl s 52 -1.296587 2 C pz
87 -1.138383 3 Cl pz 122 1.094929 4 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.226552D-01
MO Center= 8.8D-01, -4.7D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.229781 1 S s 121 -1.669582 4 Cl py
49 -1.268991 2 C s 50 1.243750 2 C px
136 -1.237514 5 H s 51 1.154636 2 C py
86 -1.159600 3 Cl py 25 -1.078540 1 S pz
24 0.783812 1 S py 117 0.708260 4 Cl py
Vector 38 Occ=0.000000D+00 E= 2.265431D-01
MO Center= 5.0D-01, 1.9D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.020040 2 C s 22 5.610974 1 S s
136 -1.862103 5 H s 51 1.736616 2 C py
25 -1.571596 1 S pz 119 1.533451 4 Cl s
84 1.097736 3 Cl s 85 -1.100746 3 Cl px
23 1.067760 1 S px 86 0.803365 3 Cl py
Vector 39 Occ=0.000000D+00 E= 2.357382D-01
MO Center= 5.1D-03, 2.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.588915 5 H s 135 -1.320452 5 H s
23 1.063353 1 S px 87 0.960901 3 Cl pz
121 0.943753 4 Cl py 119 -0.866199 4 Cl s
86 -0.810760 3 Cl py 84 -0.803002 3 Cl s
122 0.792316 4 Cl pz 83 -0.627848 3 Cl pz
Vector 40 Occ=0.000000D+00 E= 2.422007D-01
MO Center= -4.6D-01, -3.8D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.807374 1 S s 49 -11.027263 2 C s
136 -6.309542 5 H s 84 3.965083 3 Cl s
25 -3.660557 1 S pz 51 3.470329 2 C py
52 2.062088 2 C pz 119 2.008148 4 Cl s
86 -1.384027 3 Cl py 85 -1.265698 3 Cl px
Vector 41 Occ=0.000000D+00 E= 2.518448D-01
MO Center= 8.3D-01, 1.6D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.296848 2 C s 120 1.937123 4 Cl px
25 1.788296 1 S pz 85 -1.683153 3 Cl px
22 -1.622634 1 S s 84 -1.281025 3 Cl s
87 -1.052550 3 Cl pz 136 0.975339 5 H s
122 -0.962132 4 Cl pz 121 0.722195 4 Cl py
Vector 42 Occ=0.000000D+00 E= 2.608892D-01
MO Center= -6.9D-01, -1.0D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.591555 2 C s 84 -4.666011 3 Cl s
23 -3.008713 1 S px 50 2.636847 2 C px
119 -2.430638 4 Cl s 136 -2.209073 5 H s
22 -1.932655 1 S s 122 1.925166 4 Cl pz
51 -1.783017 2 C py 52 -1.686424 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.718164D-01
MO Center= -2.3D-01, 9.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -11.203729 4 Cl s 49 10.395426 2 C s
50 6.297366 2 C px 52 5.145175 2 C pz
84 -2.154308 3 Cl s 121 -1.664107 4 Cl py
120 1.525130 4 Cl px 87 -1.370395 3 Cl pz
22 1.228740 1 S s 122 1.209039 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.782560D-01
MO Center= -5.9D-01, 6.4D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.634168 1 S s 50 7.144628 2 C px
84 -6.881624 3 Cl s 119 -3.688290 4 Cl s
24 2.652851 1 S py 52 -2.570134 2 C pz
23 2.024617 1 S px 45 0.832607 2 C s
6 -0.820177 1 S s 122 0.767764 4 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.891669D-01
MO Center= -3.3D-01, 6.6D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.543494 2 C pz 84 4.368909 3 Cl s
119 -3.743288 4 Cl s 22 2.729431 1 S s
51 -2.599867 2 C py 25 -2.160592 1 S pz
136 -1.851639 5 H s 86 1.645237 3 Cl py
120 1.492614 4 Cl px 135 -1.397021 5 H s
Vector 46 Occ=0.000000D+00 E= 3.097531D-01
MO Center= -6.2D-01, -3.7D-01, 7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.727618 1 S s 49 -2.448825 2 C s
19 1.788820 1 S px 46 1.323223 2 C px
20 1.195134 1 S py 136 -1.079723 5 H s
6 0.912490 1 S s 24 -0.881550 1 S py
51 0.845167 2 C py 25 -0.810760 1 S pz
Vector 47 Occ=0.000000D+00 E= 3.184251D-01
MO Center= -1.9D-01, -2.4D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.593833 2 C s 84 -6.515916 3 Cl s
52 -2.702923 2 C pz 119 -2.339242 4 Cl s
136 2.061224 5 H s 51 -2.009717 2 C py
135 -2.015052 5 H s 25 1.758962 1 S pz
50 1.753011 2 C px 85 1.759001 3 Cl px
Vector 48 Occ=0.000000D+00 E= 3.383182D-01
MO Center= 4.4D-01, 2.6D-01, -3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.518709 2 C s 119 -10.370666 4 Cl s
22 -7.054497 1 S s 84 5.716517 3 Cl s
52 3.598352 2 C pz 51 -2.930557 2 C py
122 2.540048 4 Cl pz 87 2.082993 3 Cl pz
120 1.893130 4 Cl px 23 -1.406586 1 S px
Vector 49 Occ=0.000000D+00 E= 3.398962D-01
MO Center= 5.7D-01, 1.9D-02, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -10.626092 4 Cl s 49 9.803696 2 C s
84 -6.237527 3 Cl s 50 5.740544 2 C px
22 4.878509 1 S s 122 2.944420 4 Cl pz
120 2.289556 4 Cl px 87 -1.779477 3 Cl pz
24 1.614599 1 S py 103 1.473996 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.589394D-01
MO Center= -4.8D-01, 3.1D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 41.750107 2 C s 22 -20.075855 1 S s
84 -17.219876 3 Cl s 119 -8.819173 4 Cl s
51 -7.734293 2 C py 52 -4.327627 2 C pz
136 3.909985 5 H s 87 -3.500634 3 Cl pz
23 -3.240369 1 S px 85 2.982729 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.809444D-01
MO Center= -1.9D+00, -5.9D-01, 5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.924268 2 C s 22 -3.242725 1 S s
21 -2.765395 1 S pz 25 2.692282 1 S pz
84 -1.756474 3 Cl s 136 1.510953 5 H s
19 1.045109 1 S px 23 -0.937973 1 S px
51 -0.791492 2 C py 18 0.748416 1 S pz
Vector 52 Occ=0.000000D+00 E= 4.926506D-01
MO Center= -1.7D+00, -4.0D-01, -2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.766088 1 S s 49 -3.520238 2 C s
19 2.189680 1 S px 84 2.020005 3 Cl s
25 -1.550336 1 S pz 136 -1.209208 5 H s
135 -1.031426 5 H s 52 0.950292 2 C pz
23 -0.936642 1 S px 20 -0.912248 1 S py
Vector 53 Occ=0.000000D+00 E= 4.990651D-01
MO Center= -1.2D+00, -8.1D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.453338 2 C s 22 -7.615578 1 S s
84 -3.785616 3 Cl s 20 -2.531102 1 S py
136 2.072867 5 H s 25 1.843232 1 S pz
51 -1.844399 2 C py 52 -1.825009 2 C pz
135 1.252728 5 H s 24 1.106101 1 S py
Vector 54 Occ=0.000000D+00 E= 5.250477D-01
MO Center= -3.4D-01, -2.5D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.127402 2 C s 22 -4.227610 1 S s
119 -2.364123 4 Cl s 136 1.938886 5 H s
19 -1.830507 1 S px 51 -1.795977 2 C py
135 -1.415851 5 H s 25 1.169784 1 S pz
20 -1.150055 1 S py 120 1.150109 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.617748D-01
MO Center= -6.9D-01, -2.4D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.206712 3 Cl s 119 -1.546227 4 Cl s
52 1.534459 2 C pz 22 -1.058338 1 S s
87 0.696333 3 Cl pz 48 -0.669566 2 C pz
50 -0.657274 2 C px 135 0.658335 5 H s
118 -0.639865 4 Cl pz 122 0.627780 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.927212D-01
MO Center= -1.7D-01, -2.4D-01, -6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.166148 2 C s 84 -2.560086 3 Cl s
135 2.423795 5 H s 22 -1.825581 1 S s
52 -1.751790 2 C pz 21 1.458767 1 S pz
81 1.366660 3 Cl px 83 -1.203621 3 Cl pz
45 1.196422 2 C s 116 0.780978 4 Cl px
Vector 57 Occ=0.000000D+00 E= 6.016602D-01
MO Center= -4.5D-03, -2.1D-01, -2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.470970 2 C s 135 -2.169553 5 H s
22 -1.923015 1 S s 19 -1.719400 1 S px
21 -1.662385 1 S pz 45 1.514338 2 C s
136 1.514817 5 H s 51 -1.165669 2 C py
20 -1.131849 1 S py 119 -1.058123 4 Cl s
Vector 58 Occ=0.000000D+00 E= 6.055810D-01
MO Center= 2.6D-01, 1.1D-01, 5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.378303 4 Cl s 52 -2.321194 2 C pz
118 -1.801651 4 Cl pz 84 -1.461353 3 Cl s
22 -1.335868 1 S s 50 -1.146189 2 C px
83 -1.070237 3 Cl pz 49 -1.040666 2 C s
136 0.803149 5 H s 85 0.739295 3 Cl px
Vector 59 Occ=0.000000D+00 E= 6.149127D-01
MO Center= -1.5D-01, 4.0D-02, -5.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.963289 2 C s 84 -3.921466 3 Cl s
119 -3.252427 4 Cl s 50 2.598154 2 C px
22 -1.183293 1 S s 83 -1.167477 3 Cl pz
51 -0.998861 2 C py 19 -0.942665 1 S px
6 -0.936603 1 S s 136 0.893386 5 H s
Vector 60 Occ=0.000000D+00 E= 6.340487D-01
MO Center= 9.1D-01, 4.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.677046 2 C s 22 -3.140124 1 S s
50 -1.320118 2 C px 82 1.323516 3 Cl py
117 1.071488 4 Cl py 51 -0.898650 2 C py
46 0.747219 2 C px 79 -0.659821 3 Cl py
86 -0.631455 3 Cl py 84 -0.592600 3 Cl s
Vector 61 Occ=0.000000D+00 E= 6.389285D-01
MO Center= 8.1D-01, -7.5D-02, 8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.818518 2 C px 117 -1.623402 4 Cl py
121 1.279786 4 Cl py 118 1.222893 4 Cl pz
83 -1.061312 3 Cl pz 22 -1.050129 1 S s
50 -0.940837 2 C px 49 0.853054 2 C s
6 0.820996 1 S s 103 -0.685725 4 Cl s
Vector 62 Occ=0.000000D+00 E= 6.440380D-01
MO Center= 7.6D-01, 1.4D-01, -7.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.906291 2 C s 22 -2.795318 1 S s
83 -1.551300 3 Cl pz 136 1.399138 5 H s
119 -1.323590 4 Cl s 84 -1.292507 3 Cl s
51 -1.225759 2 C py 82 -1.088047 3 Cl py
85 1.035807 3 Cl px 86 1.035867 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.602631D-01
MO Center= 9.4D-01, 1.5D-01, 5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.536967 4 Cl px 120 -1.034419 4 Cl px
81 -1.001520 3 Cl px 117 -0.985384 4 Cl py
85 0.858487 3 Cl px 118 -0.813106 4 Cl pz
122 0.772408 4 Cl pz 82 0.765512 3 Cl py
25 -0.746236 1 S pz 48 0.662470 2 C pz
Vector 64 Occ=0.000000D+00 E= 6.738675D-01
MO Center= 5.5D-01, 1.3D-01, -5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.327674 2 C s 119 -4.494216 4 Cl s
84 -3.715118 3 Cl s 22 -3.523901 1 S s
51 -2.392221 2 C py 81 1.248319 3 Cl px
87 -1.136725 3 Cl pz 122 1.081420 4 Cl pz
23 -0.849568 1 S px 82 -0.832491 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.876407D-01
MO Center= 4.3D-01, 1.4D-01, -3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.763709 2 C pz 116 1.227311 4 Cl px
119 -0.949366 4 Cl s 22 0.920149 1 S s
103 -0.770128 4 Cl s 45 0.710954 2 C s
118 0.692345 4 Cl pz 52 -0.650596 2 C pz
46 0.537898 2 C px 83 0.429784 3 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.975813D-01
MO Center= 1.9D-01, 8.0D-02, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.575175 2 C s 22 -4.744655 1 S s
84 -3.609140 3 Cl s 119 -3.452602 4 Cl s
51 -2.481083 2 C py 136 1.661582 5 H s
25 1.309992 1 S pz 50 1.305135 2 C px
45 -1.212638 2 C s 21 -1.116013 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.243851D-01
MO Center= 1.2D-01, 8.6D-02, 4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.564702 2 C s 22 -3.182225 1 S s
84 -3.102346 3 Cl s 119 -2.853117 4 Cl s
136 2.044207 5 H s 45 1.521373 2 C s
25 1.338117 1 S pz 19 -1.005096 1 S px
21 -0.976107 1 S pz 50 0.958092 2 C px
Vector 68 Occ=0.000000D+00 E= 7.456626D-01
MO Center= 2.6D-01, 4.7D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.689641 2 C s 119 -3.548923 4 Cl s
84 -2.629237 3 Cl s 22 1.953712 1 S s
50 1.661745 2 C px 19 1.201432 1 S px
46 0.993788 2 C px 136 -0.993473 5 H s
135 0.809687 5 H s 51 -0.794900 2 C py
Vector 69 Occ=0.000000D+00 E= 7.508279D-01
MO Center= 5.2D-01, 1.1D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.440633 3 Cl s 49 -1.985068 2 C s
48 1.041941 2 C pz 119 -0.759218 4 Cl s
22 0.671623 1 S s 87 0.655303 3 Cl pz
81 -0.650214 3 Cl px 21 0.556451 1 S pz
83 0.542459 3 Cl pz 116 0.474924 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.724045D-01
MO Center= 6.8D-01, 2.1D-01, 1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.566107 4 Cl s 49 -1.700639 2 C s
84 -1.306022 3 Cl s 48 -1.291141 2 C pz
82 0.615353 3 Cl py 52 -0.594656 2 C pz
122 -0.570132 4 Cl pz 116 -0.562103 4 Cl px
83 -0.542368 3 Cl pz 117 -0.508319 4 Cl py
Vector 71 Occ=0.000000D+00 E= 8.113255D-01
MO Center= -1.2D+00, -4.9D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.155217 2 C s 84 -4.541566 3 Cl s
6 -3.741747 1 S s 119 -2.458495 4 Cl s
135 1.707605 5 H s 51 -1.485684 2 C py
50 1.407723 2 C px 5 1.339715 1 S s
87 -1.124349 3 Cl pz 46 -1.050473 2 C px
Vector 72 Occ=0.000000D+00 E= 8.532605D-01
MO Center= 6.2D-02, -4.8D-02, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.300628 4 Cl s 84 -1.911501 3 Cl s
48 -1.361118 2 C pz 21 1.070782 1 S pz
83 -0.902384 3 Cl pz 49 -0.853518 2 C s
118 -0.773390 4 Cl pz 52 -0.742632 2 C pz
120 -0.718852 4 Cl px 25 -0.714078 1 S pz
Vector 73 Occ=0.000000D+00 E= 9.086981D-01
MO Center= -4.1D-01, 8.4D-01, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.626549 2 C s 22 -6.817516 1 S s
84 -3.920200 3 Cl s 119 -3.249822 4 Cl s
47 -1.874418 2 C py 23 -1.508174 1 S px
51 -1.490498 2 C py 24 -1.217621 1 S py
46 1.066262 2 C px 45 -1.001103 2 C s
Vector 74 Occ=0.000000D+00 E= 9.222022D-01
MO Center= 4.1D-01, 7.5D-02, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.660121 2 C s 84 -2.529243 3 Cl s
22 -1.791257 1 S s 51 -0.824104 2 C py
116 -0.803273 4 Cl px 81 0.745841 3 Cl px
6 -0.675036 1 S s 52 -0.677562 2 C pz
87 -0.669801 3 Cl pz 96 -0.493830 3 Cl d 1
Vector 75 Occ=0.000000D+00 E= 9.357766D-01
MO Center= -3.8D-01, 2.6D-02, -3.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.867055 2 C s 6 3.641311 1 S s
46 2.803322 2 C px 22 1.321582 1 S s
51 1.023094 2 C py 5 -0.971749 1 S s
134 -0.960995 5 H s 21 -0.905748 1 S pz
136 0.899663 5 H s 25 0.862518 1 S pz
Vector 76 Occ=0.000000D+00 E= 9.637749D-01
MO Center= -6.4D-01, -2.1D-01, -4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.966022 2 C s 119 -3.041166 4 Cl s
6 -1.763661 1 S s 134 1.428763 5 H s
5 1.033487 1 S s 25 -0.976280 1 S pz
51 -0.971448 2 C py 52 0.904619 2 C pz
21 0.796953 1 S pz 33 -0.686826 1 S d 0
Vector 77 Occ=0.000000D+00 E= 9.985120D-01
MO Center= -7.0D-02, 2.3D-01, -6.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.852378 3 Cl s 49 -4.383129 2 C s
52 2.208439 2 C pz 48 -1.733925 2 C pz
50 -1.469524 2 C px 68 -1.469954 3 Cl s
45 -1.446454 2 C s 6 1.356024 1 S s
25 -1.121301 1 S pz 46 1.111244 2 C px
Vector 78 Occ=0.000000D+00 E= 1.005181D+00
MO Center= 1.7D-01, 2.9D-01, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -4.893571 4 Cl s 49 4.781279 2 C s
6 -2.957058 1 S s 50 2.637375 2 C px
46 -2.397798 2 C px 84 -2.360426 3 Cl s
45 1.791410 2 C s 103 1.784656 4 Cl s
48 -1.341400 2 C pz 22 1.325548 1 S s
Vector 79 Occ=0.000000D+00 E= 1.045789D+00
MO Center= -1.2D+00, -4.5D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.789059 2 C s 6 -1.808432 1 S s
22 -1.681102 1 S s 48 -1.284214 2 C pz
119 -1.245825 4 Cl s 68 -1.132235 3 Cl s
52 0.976427 2 C pz 84 0.896165 3 Cl s
50 -0.850836 2 C px 51 -0.835894 2 C py
Vector 80 Occ=0.000000D+00 E= 1.058383D+00
MO Center= -1.3D+00, -3.8D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.625548 2 C s 22 -6.136181 1 S s
84 -4.070484 3 Cl s 6 -3.100006 1 S s
51 -2.660095 2 C py 119 -1.699419 4 Cl s
52 -1.595086 2 C pz 19 -1.514422 1 S px
5 1.317109 1 S s 48 1.023605 2 C pz
Vector 81 Occ=0.000000D+00 E= 1.079570D+00
MO Center= -1.3D+00, -5.8D-01, -7.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.689207 2 C s 84 -3.831725 3 Cl s
22 -3.261099 1 S s 6 -1.403192 1 S s
51 -1.320031 2 C py 52 -0.982538 2 C pz
140 0.952558 5 H px 19 -0.927488 1 S px
87 -0.825943 3 Cl pz 135 0.652735 5 H s
Vector 82 Occ=0.000000D+00 E= 1.171102D+00
MO Center= -2.0D-01, -1.8D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.634793 2 C s 6 -3.343048 1 S s
22 3.233629 1 S s 49 -3.007614 2 C s
41 -1.932790 2 C s 47 -1.933494 2 C py
23 1.580274 1 S px 19 -1.419412 1 S px
5 0.906206 1 S s 51 0.872056 2 C py
Vector 83 Occ=0.000000D+00 E= 1.269006D+00
MO Center= 4.8D-02, 1.4D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.563293 1 S s 68 1.408944 3 Cl s
103 1.331896 4 Cl s 119 -1.252891 4 Cl s
67 -1.147976 3 Cl s 49 -1.133442 2 C s
102 -0.945865 4 Cl s 50 0.938272 2 C px
47 0.832795 2 C py 84 -0.785336 3 Cl s
Vector 84 Occ=0.000000D+00 E= 1.328442D+00
MO Center= 1.5D-01, 1.1D-01, 2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.815196 3 Cl s 119 -1.728863 4 Cl s
67 1.184432 3 Cl s 102 -1.148216 4 Cl s
68 -1.064556 3 Cl s 59 -1.018874 2 C d -1
48 1.007483 2 C pz 103 0.881120 4 Cl s
87 0.821512 3 Cl pz 122 0.724577 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.375909D+00
MO Center= 1.3D-01, 1.8D-01, -5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.349189 2 C s 68 -1.370088 3 Cl s
103 -1.259346 4 Cl s 47 -0.966028 2 C py
102 0.957606 4 Cl s 67 0.939489 3 Cl s
6 -0.918593 1 S s 49 0.881957 2 C s
46 -0.823388 2 C px 58 0.724612 2 C d -2
Vector 86 Occ=0.000000D+00 E= 1.387958D+00
MO Center= 3.6D-01, 2.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.766436 4 Cl s 119 -2.629702 4 Cl s
84 2.576059 3 Cl s 68 -2.211408 3 Cl s
48 -1.718113 2 C pz 102 -1.664108 4 Cl s
52 1.531555 2 C pz 67 1.399436 3 Cl s
59 0.911141 2 C d -1 122 0.886612 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.461080D+00
MO Center= 2.8D-01, 3.4D-01, 2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.128791 2 C s 49 -4.280077 2 C s
103 -3.166863 4 Cl s 68 -2.847546 3 Cl s
119 2.115106 4 Cl s 84 1.973417 3 Cl s
6 -1.744820 1 S s 41 -1.638486 2 C s
62 1.360143 2 C d 2 102 1.196133 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.486612D+00
MO Center= -2.2D-01, 2.9D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.475715 2 C px 6 4.272119 1 S s
68 -2.304075 3 Cl s 103 -2.214473 4 Cl s
50 -2.000042 2 C px 84 1.864208 3 Cl s
58 -1.806810 2 C d -2 22 -1.745026 1 S s
16 1.694997 1 S px 119 1.335918 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.539699D+00
MO Center= -8.8D-02, 3.7D-01, -9.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.653091 2 C pz 103 -3.624100 4 Cl s
68 3.267028 3 Cl s 61 -2.386090 2 C d 1
84 -1.668861 3 Cl s 52 -1.492117 2 C pz
116 1.076853 4 Cl px 83 1.028390 3 Cl pz
118 1.022200 4 Cl pz 119 0.993281 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.549684D+00
MO Center= -1.4D+00, -6.2D-01, -7.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.929606 1 S s 134 -2.841881 5 H s
142 -2.636371 5 H pz 18 -2.531498 1 S pz
135 -2.289966 5 H s 68 1.777911 3 Cl s
45 -1.739581 2 C s 33 1.598754 1 S d 0
46 -1.468513 2 C px 103 1.308582 4 Cl s
Vector 91 Occ=0.000000D+00 E= 1.903704D+00
MO Center= -1.6D+00, -5.3D-01, 2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.855285 1 S py 14 -1.542672 1 S py
49 1.117205 2 C s 20 -1.055566 1 S py
16 -0.997040 1 S px 13 0.909223 1 S px
22 -0.849173 1 S s 19 0.670592 1 S px
23 -0.564928 1 S px 24 0.425906 1 S py
Vector 92 Occ=0.000000D+00 E= 1.986409D+00
MO Center= -1.6D+00, -5.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.156719 1 S pz 49 2.755404 2 C s
6 -2.075948 1 S s 15 -1.810739 1 S pz
134 1.543395 5 H s 45 1.234713 2 C s
21 -1.219208 1 S pz 84 -1.111522 3 Cl s
119 -1.027523 4 Cl s 22 -0.960834 1 S s
Vector 93 Occ=0.000000D+00 E= 2.154600D+00
MO Center= -1.5D+00, -5.0D-01, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.543978 1 S s 16 -2.983263 1 S px
49 -2.581965 2 C s 45 2.474499 2 C s
6 -2.138806 1 S s 17 -2.074331 1 S py
46 -1.595511 2 C px 13 1.545326 1 S px
50 1.284064 2 C px 47 -1.249681 2 C py
Vector 94 Occ=0.000000D+00 E= 2.391668D+00
MO Center= -1.2D+00, -4.1D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.020812 2 C s 119 -1.246208 4 Cl s
28 -0.737188 1 S d 0 33 0.656805 1 S d 0
26 -0.513581 1 S d -2 84 -0.514812 3 Cl s
79 -0.489298 3 Cl py 76 0.483826 3 Cl py
22 -0.478227 1 S s 6 0.454069 1 S s
Vector 95 Occ=0.000000D+00 E= 2.406058D+00
MO Center= -1.3D+00, -4.6D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.845306 1 S d -1 6 -0.723841 1 S s
32 -0.708690 1 S d -1 119 -0.529190 4 Cl s
29 0.470057 1 S d 1 114 0.434751 4 Cl py
111 -0.421236 4 Cl py 45 0.410326 2 C s
21 0.400633 1 S pz 49 0.362302 2 C s
Vector 96 Occ=0.000000D+00 E= 2.436700D+00
MO Center= -9.1D-01, -3.7D-01, 2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.636451 2 C s 84 -1.013805 3 Cl s
22 -0.935639 1 S s 30 0.902217 1 S d 2
119 -0.891393 4 Cl s 35 -0.750782 1 S d 2
114 -0.668490 4 Cl py 111 0.661006 4 Cl py
110 0.508310 4 Cl px 113 -0.506344 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.475089D+00
MO Center= 6.4D-02, -2.5D-02, -7.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.489837 3 Cl py 76 1.408178 3 Cl py
82 0.894196 3 Cl py 134 -0.734917 5 H s
70 -0.559495 3 Cl py 78 -0.515079 3 Cl px
86 -0.509598 3 Cl py 32 0.487114 1 S d -1
75 0.478410 3 Cl px 27 -0.469202 1 S d -1
Vector 98 Occ=0.000000D+00 E= 2.485241D+00
MO Center= 7.3D-01, 1.2D-01, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.221729 3 Cl px 75 1.137774 3 Cl px
114 -0.933958 4 Cl py 111 0.864126 4 Cl py
81 0.802958 3 Cl px 113 0.778165 4 Cl px
49 0.750863 2 C s 110 -0.729248 4 Cl px
115 -0.724880 4 Cl pz 112 0.690261 4 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.490026D+00
MO Center= 1.7D-01, -2.8D-02, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.260675 4 Cl py 111 1.174871 4 Cl py
79 -0.778944 3 Cl py 76 0.719802 3 Cl py
117 0.691952 4 Cl py 113 -0.525703 4 Cl px
110 0.476434 4 Cl px 105 -0.464274 4 Cl py
30 -0.449237 1 S d 2 35 0.425461 1 S d 2
Vector 100 Occ=0.000000D+00 E= 2.537774D+00
MO Center= 7.2D-01, 2.5D-02, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.096730 3 Cl px 113 1.099306 4 Cl px
110 -0.993653 4 Cl px 75 -0.967743 3 Cl px
115 -0.959829 4 Cl pz 49 -0.940808 2 C s
22 0.922045 1 S s 112 0.820814 4 Cl pz
6 -0.801045 1 S s 134 0.638841 5 H s
Vector 101 Occ=0.000000D+00 E= 2.547937D+00
MO Center= 1.0D-01, -7.2D-02, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.243394 2 C s 80 1.166152 3 Cl pz
84 -1.163889 3 Cl s 77 -0.964698 3 Cl pz
134 -0.953842 5 H s 114 -0.746580 4 Cl py
45 0.729240 2 C s 115 0.711057 4 Cl pz
16 -0.704378 1 S px 22 -0.688042 1 S s
Vector 102 Occ=0.000000D+00 E= 2.563384D+00
MO Center= 2.9D-01, 4.0D-02, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.070669 4 Cl s 49 1.019500 2 C s
50 0.983925 2 C px 46 -0.859878 2 C px
84 -0.846445 3 Cl s 16 -0.704750 1 S px
33 0.664916 1 S d 0 22 0.631113 1 S s
45 0.633600 2 C s 6 -0.596539 1 S s
Vector 103 Occ=0.000000D+00 E= 2.583775D+00
MO Center= 4.1D-01, 2.8D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.158946 2 C s 22 -1.633753 1 S s
119 -1.467192 4 Cl s 84 -1.356365 3 Cl s
45 -0.965017 2 C s 51 -0.821035 2 C py
17 0.761898 1 S py 134 0.721184 5 H s
33 -0.665268 1 S d 0 16 0.649870 1 S px
Vector 104 Occ=0.000000D+00 E= 2.616195D+00
MO Center= 7.9D-01, 1.2D-01, -1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.614280 3 Cl s 49 -1.336754 2 C s
22 1.234862 1 S s 52 1.163159 2 C pz
119 -0.946775 4 Cl s 80 -0.787683 3 Cl pz
113 -0.648897 4 Cl px 77 0.602487 3 Cl pz
134 0.584374 5 H s 25 -0.565986 1 S pz
Vector 105 Occ=0.000000D+00 E= 2.631515D+00
MO Center= 8.2D-01, 2.1D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.482284 4 Cl d -1 88 0.466751 3 Cl d -2
92 0.449424 3 Cl d 2 18 0.433847 1 S pz
134 0.428778 5 H s 89 0.413677 3 Cl d -1
114 -0.404812 4 Cl py 127 -0.354619 4 Cl d 2
123 -0.343280 4 Cl d -2 111 0.334834 4 Cl py
Vector 106 Occ=0.000000D+00 E= 2.635897D+00
MO Center= 5.3D-01, 7.2D-02, 5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.037874 2 C s 119 -1.417062 4 Cl s
115 -1.199155 4 Cl pz 22 -1.033814 1 S s
112 0.942416 4 Cl pz 46 -0.769301 2 C px
103 0.725195 4 Cl s 113 -0.652279 4 Cl px
134 -0.652692 5 H s 136 0.650815 5 H s
Vector 107 Occ=0.000000D+00 E= 2.664479D+00
MO Center= 3.2D-01, 8.5D-02, -6.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.641134 3 Cl s 49 1.541378 2 C s
48 1.126044 2 C pz 80 1.041760 3 Cl pz
78 -0.989636 3 Cl px 52 -0.887627 2 C pz
68 0.826702 3 Cl s 77 -0.789386 3 Cl pz
75 0.746480 3 Cl px 34 0.618278 1 S d 1
Vector 108 Occ=0.000000D+00 E= 2.684510D+00
MO Center= 2.0D-01, -4.0D-02, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.321331 2 C s 119 -1.630168 4 Cl s
134 1.401667 5 H s 84 -1.368026 3 Cl s
45 -1.319638 2 C s 16 1.083217 1 S px
18 0.996961 1 S pz 17 0.857208 1 S py
50 0.837489 2 C px 33 -0.735803 1 S d 0
Vector 109 Occ=0.000000D+00 E= 2.712390D+00
MO Center= 7.5D-01, 1.5D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.678071 1 S s 89 0.561869 3 Cl d -1
123 0.561701 4 Cl d -2 46 0.504920 2 C px
45 -0.473846 2 C s 124 0.472365 4 Cl d -1
128 -0.463197 4 Cl d -2 94 -0.446678 3 Cl d -1
129 -0.387523 4 Cl d -1 16 0.337044 1 S px
Vector 110 Occ=0.000000D+00 E= 2.721775D+00
MO Center= 7.3D-01, 1.6D-01, -8.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.091019 2 C s 22 -1.171678 1 S s
46 1.171002 2 C px 6 0.620854 1 S s
127 -0.603696 4 Cl d 2 115 0.559028 4 Cl pz
132 0.512024 4 Cl d 2 92 -0.489496 3 Cl d 2
80 -0.471636 3 Cl pz 84 -0.462432 3 Cl s
Vector 111 Occ=0.000000D+00 E= 2.772563D+00
MO Center= 6.1D-01, 1.6D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.920567 2 C s 84 -1.654198 3 Cl s
22 -1.494368 1 S s 119 -1.303724 4 Cl s
134 -1.277214 5 H s 47 -1.023669 2 C py
46 -0.978417 2 C px 16 -0.833655 1 S px
6 -0.668370 1 S s 50 0.640008 2 C px
Vector 112 Occ=0.000000D+00 E= 2.828490D+00
MO Center= -1.2D+00, -6.0D-01, -5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.430231 5 H s 6 -2.990121 1 S s
49 2.491154 2 C s 18 1.601173 1 S pz
133 -1.416312 5 H s 142 1.052152 5 H pz
119 -1.027216 4 Cl s 45 0.991725 2 C s
46 -0.881341 2 C px 135 -0.872658 5 H s
Vector 113 Occ=0.000000D+00 E= 2.840995D+00
MO Center= 5.8D-01, 1.6D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.514358 2 C pz 134 0.944436 5 H s
68 0.917361 3 Cl s 84 -0.879982 3 Cl s
49 0.862450 2 C s 52 -0.800573 2 C pz
103 -0.706826 4 Cl s 6 -0.660377 1 S s
125 -0.590920 4 Cl d 0 80 0.583240 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.882574D+00
MO Center= 6.6D-01, 2.5D-01, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.478661 2 C pz 68 1.437978 3 Cl s
103 -1.069854 4 Cl s 80 0.727009 3 Cl pz
61 -0.715912 2 C d 1 84 0.676365 3 Cl s
83 0.670558 3 Cl pz 95 0.616643 3 Cl d 0
90 -0.599677 3 Cl d 0 78 -0.573781 3 Cl px
Vector 115 Occ=0.000000D+00 E= 2.962701D+00
MO Center= 2.3D-01, 2.8D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.911856 2 C s 49 2.728120 2 C s
103 -1.693033 4 Cl s 22 -1.316111 1 S s
47 -1.299603 2 C py 46 1.061568 2 C px
84 -1.059769 3 Cl s 6 -1.037596 1 S s
68 -1.013030 3 Cl s 43 0.831666 2 C py
Vector 116 Occ=0.000000D+00 E= 3.170368D+00
MO Center= -7.4D-02, 3.0D-01, 5.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.769776 2 C s 6 -2.174312 1 S s
49 -2.090824 2 C s 103 -1.787178 4 Cl s
43 -1.568960 2 C py 22 1.524137 1 S s
16 -1.470648 1 S px 68 -1.359647 3 Cl s
115 1.083119 4 Cl pz 39 1.046661 2 C py
Vector 117 Occ=0.000000D+00 E= 3.430315D+00
MO Center= -3.5D-02, 3.8D-01, 3.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.968319 2 C pz 103 -1.966584 4 Cl s
68 1.718639 3 Cl s 61 -1.400645 2 C d 1
40 -1.220556 2 C pz 113 1.179827 4 Cl px
48 1.153552 2 C pz 115 1.138745 4 Cl pz
80 1.100114 3 Cl pz 49 -0.978134 2 C s
Vector 118 Occ=0.000000D+00 E= 3.463105D+00
MO Center= -1.3D-01, 3.4D-01, -7.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.077006 2 C px 68 -1.501174 3 Cl s
103 -1.335453 4 Cl s 38 -1.227483 2 C px
45 1.232387 2 C s 80 -1.125335 3 Cl pz
16 1.099790 1 S px 46 1.062390 2 C px
17 0.917725 1 S py 49 -0.908464 2 C s
Vector 119 Occ=0.000000D+00 E= 3.610876D+00
MO Center= -1.0D-01, 3.8D-01, 4.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.182949 2 C s 22 -1.290883 1 S s
45 -1.261976 2 C s 84 -1.047354 3 Cl s
119 -1.039482 4 Cl s 103 0.818061 4 Cl s
55 -0.687206 2 C d 0 57 -0.676715 2 C d 2
51 -0.652145 2 C py 115 -0.606044 4 Cl pz
Vector 120 Occ=0.000000D+00 E= 3.643398D+00
MO Center= -2.6D-01, 3.6D-01, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.279795 2 C pz 54 1.115114 2 C d -1
68 1.097955 3 Cl s 59 -1.053871 2 C d -1
103 -0.808266 4 Cl s 18 -0.730973 1 S pz
80 0.514303 3 Cl pz 78 -0.509374 3 Cl px
49 -0.476350 2 C s 119 0.449503 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.670938D+00
MO Center= -1.7D-01, 4.7D-01, 5.8D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.876173 2 C d 2 57 -0.862862 2 C d 2
55 0.808069 2 C d 0 60 -0.654889 2 C d 0
45 0.552803 2 C s 80 -0.425068 3 Cl pz
49 -0.409249 2 C s 68 -0.408810 3 Cl s
115 0.384036 4 Cl pz 46 0.337090 2 C px
Vector 122 Occ=0.000000D+00 E= 3.727318D+00
MO Center= -1.4D-01, 4.2D-01, 3.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.912767 1 S s 46 1.900487 2 C px
49 -1.881481 2 C s 58 -1.247479 2 C d -2
84 1.232201 3 Cl s 119 1.079604 4 Cl s
53 1.036801 2 C d -2 16 0.951457 1 S px
50 -0.799140 2 C px 68 -0.764853 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.773052D+00
MO Center= -4.4D-02, 4.1D-01, 4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.130700 2 C d 1 61 -0.755913 2 C d 1
44 -0.631319 2 C pz 49 0.393065 2 C s
6 -0.356051 1 S s 102 -0.350022 4 Cl s
112 0.346417 4 Cl pz 115 -0.328987 4 Cl pz
77 0.319679 3 Cl pz 113 -0.319130 4 Cl px
Vector 124 Occ=0.000000D+00 E= 3.913418D+00
MO Center= -1.8D+00, -9.6D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.068188 5 H py 141 -0.694405 5 H py
84 -0.655317 3 Cl s 137 -0.589165 5 H px
49 0.455357 2 C s 119 0.457555 4 Cl s
140 0.406859 5 H px 52 -0.379291 2 C pz
22 -0.340488 1 S s 139 -0.262724 5 H pz
Vector 125 Occ=0.000000D+00 E= 3.977299D+00
MO Center= -1.7D+00, -8.8D-01, -1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.096754 1 S s 137 0.944449 5 H px
49 -0.707610 2 C s 139 -0.701901 5 H pz
142 0.673987 5 H pz 6 -0.669291 1 S s
140 -0.600276 5 H px 136 -0.516360 5 H s
84 0.450711 3 Cl s 103 0.448794 4 Cl s
Vector 126 Occ=0.000000D+00 E= 4.066951D+00
MO Center= -1.8D+00, -9.3D-01, -1.2D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.864901 1 S s 49 -1.447770 2 C s
135 -1.222435 5 H s 142 -1.179094 5 H pz
84 1.090624 3 Cl s 139 1.043631 5 H pz
18 -0.673938 1 S pz 45 -0.628401 2 C s
138 0.536572 5 H py 141 -0.536889 5 H py
Vector 127 Occ=0.000000D+00 E= 8.281766D+00
MO Center= -1.6D+00, -5.5D-01, 2.3D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.023840 1 S s 49 -2.727597 2 C s
3 -2.564167 1 S s 5 -1.902157 1 S s
84 0.913008 3 Cl s 6 0.883151 1 S s
22 0.771390 1 S s 119 0.754240 4 Cl s
51 0.672650 2 C py 2 0.456585 1 S s
Vector 128 Occ=0.000000D+00 E= 1.009397D+01
MO Center= 9.2D-01, 1.9D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.379764 3 Cl s 101 2.094346 4 Cl s
65 -2.007885 3 Cl s 100 -1.767263 4 Cl s
67 -1.519659 3 Cl s 68 1.378111 3 Cl s
102 -1.336566 4 Cl s 103 1.235275 4 Cl s
45 -0.993850 2 C s 22 0.969889 1 S s
Vector 129 Occ=0.000000D+00 E= 1.015375D+01
MO Center= 9.3D-01, 1.8D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.396817 4 Cl s 66 -2.109743 3 Cl s
100 -2.013345 4 Cl s 65 1.772300 3 Cl s
102 -1.547083 4 Cl s 84 1.399641 3 Cl s
67 1.358324 3 Cl s 103 1.312348 4 Cl s
119 -1.288234 4 Cl s 68 -1.119439 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768182D+01
MO Center= -1.6D+00, -5.5D-01, 3.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177511 1 S py 8 -1.037291 1 S py
14 -0.813498 1 S py 10 -0.680403 1 S px
7 0.599424 1 S px 17 0.528879 1 S py
13 0.467982 1 S px 49 0.343210 2 C s
16 -0.283238 1 S px 20 -0.283705 1 S py
Vector 131 Occ=0.000000D+00 E= 1.780552D+01
MO Center= -1.6D+00, -5.5D-01, 4.3D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.331133 1 S pz 9 -1.162816 1 S pz
15 -0.970961 1 S pz 49 0.953937 2 C s
18 0.863048 1 S pz 6 -0.560441 1 S s
10 -0.400336 1 S px 84 -0.367373 3 Cl s
119 -0.361361 4 Cl s 7 0.349336 1 S px
Vector 132 Occ=0.000000D+00 E= 1.797522D+01
MO Center= -1.6D+00, -5.5D-01, 4.0D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.158409 1 S px 16 1.030108 1 S px
22 -1.031278 1 S s 7 -0.998447 1 S px
45 -0.977921 2 C s 13 -0.934076 1 S px
49 0.843303 2 C s 6 0.782242 1 S s
11 0.731601 1 S py 17 0.681350 1 S py
Vector 133 Occ=0.000000D+00 E= 2.369257D+01
MO Center= -1.7D-01, 4.3D-01, 6.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.180310 2 C s 36 2.023896 2 C s
49 1.641480 2 C s 22 -0.816915 1 S s
45 -0.759042 2 C s 41 0.572864 2 C s
84 -0.430854 3 Cl s 119 -0.383307 4 Cl s
51 -0.290753 2 C py 23 -0.255126 1 S px
Vector 134 Occ=0.000000D+00 E= 2.614743D+01
MO Center= 8.9D-01, 2.5D-01, -1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.197133 3 Cl py 70 3.165105 3 Cl py
76 -2.249787 3 Cl py 79 1.180972 3 Cl py
108 0.963916 4 Cl py 105 0.954269 4 Cl py
111 -0.678100 4 Cl py 82 -0.558915 3 Cl py
72 -0.519763 3 Cl px 69 -0.514602 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.615953D+01
MO Center= 9.6D-01, 1.2D-01, 1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.946489 4 Cl py 105 2.917331 4 Cl py
111 -2.076044 4 Cl py 109 1.097127 4 Cl pz
114 1.096784 4 Cl py 106 1.085866 4 Cl pz
72 0.893624 3 Cl px 69 0.884812 3 Cl px
112 -0.767355 4 Cl pz 107 -0.734486 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.626152D+01
MO Center= 9.3D-01, 1.7D-01, 2.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.719844 4 Cl px 104 1.704345 4 Cl px
108 1.459934 4 Cl py 105 1.446824 4 Cl py
109 -1.443443 4 Cl pz 106 -1.430100 4 Cl pz
72 -1.389728 3 Cl px 69 -1.377182 3 Cl px
74 -1.220113 3 Cl pz 110 -1.220302 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.629573D+01
MO Center= 9.2D-01, 2.0D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.273547 3 Cl px 69 2.253862 3 Cl px
107 1.857952 4 Cl px 104 1.841848 4 Cl px
75 -1.617321 3 Cl px 110 -1.321032 4 Cl px
74 1.293024 3 Cl pz 71 1.282404 3 Cl pz
109 -1.264819 4 Cl pz 106 -1.254522 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.719148D+01
MO Center= 8.9D-01, 2.1D-01, -2.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.158339 3 Cl pz 74 2.159180 3 Cl pz
69 -1.672526 3 Cl px 72 -1.672698 3 Cl px
77 -1.651577 3 Cl pz 104 1.613899 4 Cl px
107 1.613913 4 Cl px 106 1.567006 4 Cl pz
109 1.567676 4 Cl pz 75 1.285622 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.738810D+01
MO Center= 9.0D-01, 1.7D-01, 2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.228163 4 Cl pz 109 2.224185 4 Cl pz
71 -1.981539 3 Cl pz 74 -1.978033 3 Cl pz
49 -1.900793 2 C s 112 -1.739071 4 Cl pz
45 1.643336 2 C s 104 1.575106 4 Cl px
107 1.572718 4 Cl px 77 1.545648 3 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895877D+02
MO Center= -1.6D+00, -5.5D-01, 3.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880865 1 S s 1 -1.538840 1 S s
3 -1.366454 1 S s 4 0.913925 1 S s
49 -0.607402 2 C s 5 -0.418559 1 S s
84 0.207933 3 Cl s 6 0.202230 1 S s
119 0.179063 4 Cl s 22 0.158852 1 S s
Vector 141 Occ=0.000000D+00 E= 2.161957D+02
MO Center= 9.1D-01, 1.9D-01, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.443695 3 Cl s 99 1.262369 4 Cl s
63 -1.161130 3 Cl s 65 -1.093674 3 Cl s
98 -1.015297 4 Cl s 100 -0.956282 4 Cl s
66 0.745533 3 Cl s 101 0.651831 4 Cl s
67 -0.350168 3 Cl s 68 0.317110 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162632D+02
MO Center= 9.3D-01, 1.7D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.444264 4 Cl s 64 -1.262878 3 Cl s
98 -1.161252 4 Cl s 100 -1.096569 4 Cl s
63 1.015406 3 Cl s 65 0.958865 3 Cl s
101 0.750889 4 Cl s 66 -0.656582 3 Cl s
102 -0.356238 4 Cl s 84 0.327839 3 Cl s
center of mass
--------------
x = 0.14577263 y = -0.00800424 z = -0.00841586
moments of inertia (a.u.)
------------------
531.010675845746 -146.160135208369 -11.384838939961
-146.160135208369 996.006937209943 24.785038541910
-11.384838939961 24.785038541910 577.403783080600
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.074286 -2.499761 -2.499761 4.925236
1 0 1 0 -0.299510 0.704268 0.704268 -1.708046
1 0 0 1 -0.300843 0.637077 0.637077 -1.574997
2 2 0 0 -41.603892 -153.296283 -153.296283 264.988674
2 1 1 0 0.000374 -37.802113 -37.802113 75.604600
2 1 0 1 1.317506 -4.028877 -4.028877 9.375261
2 0 2 0 -41.024652 -35.317528 -35.317528 29.610405
2 0 1 1 0.967152 5.467887 5.467887 -9.968622
2 0 0 2 -40.252727 -136.857051 -136.857051 233.461374
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.052968 -1.041358 0.073821 0.025878 0.021532 -0.021093
2 C -0.320161 0.833407 0.113972 -0.009607 -0.048568 0.020051
3 Cl 1.656584 0.493770 -2.624601 0.003014 0.005773 0.022558
4 Cl 1.823714 0.198238 2.555744 -0.008036 0.018804 -0.032505
5 H -3.471376 -1.810897 -2.269395 -0.011250 0.002458 0.010990
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.63 |
----------------------------------------
| WALL | 0.00 | 5.63 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -1357.25525548 -6.9D-03 0.03279 0.01890 0.14492 0.27923 268.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.75385 -0.02550
2 Stretch 1 5 1.32378 -0.00917
3 Stretch 2 3 1.79629 -0.01702
4 Stretch 2 4 1.75204 -0.03279
5 Bend 1 2 3 114.44349 0.01597
6 Bend 1 2 4 115.74288 0.02516
7 Bend 2 1 5 108.86068 0.01500
8 Bend 3 2 4 101.46203 -0.01695
9 Torsion 3 2 1 5 -17.22781 0.00041
10 Torsion 4 2 1 5 -134.71218 -0.00841
Limiting step in negative mode 1 eval=-1.4D-01 grad= 4.4D-02 step=-9.0D-02
Limiting step in negative mode 2 eval=-2.1D-02 grad=-1.5D-02 step= 9.0D-02
Restricting large step in mode 3 eval= 3.9D-02 step= 3.1D-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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 268.3
Time prior to 1st pass: 268.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2564902213 -1.60D+03 3.13D-03 2.99D-02 269.6
d= 0,ls=0.0,diis 2 -1357.2618670214 -5.38D-03 1.15D-03 7.09D-03 270.9
d= 0,ls=0.0,diis 3 -1357.2622515002 -3.84D-04 5.88D-04 5.63D-03 272.2
d= 0,ls=0.0,diis 4 -1357.2630709880 -8.19D-04 5.68D-04 1.21D-04 273.6
d= 0,ls=0.0,diis 5 -1357.2631197959 -4.88D-05 4.23D-04 2.69D-05 274.9
d= 0,ls=0.0,diis 6 -1357.2631342515 -1.45D-05 3.02D-04 3.36D-06 276.3
d= 0,ls=0.0,diis 7 -1357.2631374672 -3.22D-06 1.71D-04 8.63D-07 277.6
d= 0,ls=0.0,diis 8 -1357.2631380861 -6.19D-07 5.48D-05 9.19D-08 278.9
d= 0,ls=0.0,diis 9 -1357.2631381359 -4.98D-08 9.94D-06 7.45D-09 280.3
Total DFT energy = -1357.263138135863
One electron energy = -2375.658701859094
Coulomb energy = 859.836656437503
Exchange-Corr. energy = -88.078965611382
Nuclear repulsion energy = 246.637872897110
Numeric. integr. density = 58.000003349580
Total iterative time = 11.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024927D+02
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024854D+02
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972955D+01
MO Center= -1.7D+00, -5.5D-01, 6.1D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654399 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.043282D+01
MO Center= -1.2D-01, 4.4D-01, 3.9D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564183 2 C s 37 0.464295 2 C s
Vector 5 Occ=2.000000D+00 E=-9.634265D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616091 3 Cl s 65 0.496348 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050289 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.627044D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616100 4 Cl s 100 0.496347 4 Cl s
99 -0.327301 4 Cl s 98 -0.121984 4 Cl s
102 0.050266 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.094546D+00
MO Center= -1.7D+00, -5.5D-01, 6.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598160 1 S s 3 0.515938 1 S s
2 -0.320413 1 S s 1 -0.119725 1 S s
5 0.046041 1 S s 49 0.027821 2 C s
Vector 8 Occ=2.000000D+00 E=-7.358835D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.044400 3 Cl pz 69 -0.661592 3 Cl px
74 0.283116 3 Cl pz 72 -0.179343 3 Cl px
70 0.068700 3 Cl py 77 0.038971 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.353235D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.040046 3 Cl px 71 0.646436 3 Cl pz
72 0.281818 3 Cl px 70 0.188683 3 Cl py
74 0.175164 3 Cl pz 73 0.051127 3 Cl py
75 0.037579 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.352818D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.222671 3 Cl py 73 0.331293 3 Cl py
71 -0.158496 3 Cl pz 69 -0.123302 3 Cl px
76 0.044117 3 Cl py 74 -0.042946 3 Cl pz
72 -0.033410 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.351514D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.970316 4 Cl pz 104 0.750224 4 Cl px
109 0.263030 4 Cl pz 107 0.203367 4 Cl px
105 -0.169884 4 Cl py 108 -0.046053 4 Cl py
112 0.036210 4 Cl pz 110 0.028001 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.346048D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.976637 4 Cl px 106 -0.703779 4 Cl pz
105 0.293271 4 Cl py 107 0.264636 4 Cl px
109 -0.190702 4 Cl pz 108 0.079467 4 Cl py
110 0.035320 4 Cl px 112 -0.025435 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.345555D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.191783 4 Cl py 108 0.322923 4 Cl py
106 0.311655 4 Cl pz 104 -0.133291 4 Cl px
109 0.084444 4 Cl pz 111 0.043002 4 Cl py
107 -0.036117 4 Cl px
Vector 14 Occ=2.000000D+00 E=-6.016212D+00
MO Center= -1.7D+00, -5.5D-01, 6.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.475977 1 S pz 10 0.380714 1 S px
11 0.361384 1 S py 9 0.254583 1 S pz
7 0.203650 1 S px 8 0.193307 1 S py
15 0.037576 1 S pz 13 0.030639 1 S px
14 0.028763 1 S py
Vector 15 Occ=2.000000D+00 E=-6.013485D+00
MO Center= -1.7D+00, -5.5D-01, 6.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.503963 1 S pz 10 0.468440 1 S px
9 -0.269769 1 S pz 7 0.250755 1 S px
11 0.170026 1 S py 8 0.091041 1 S py
15 -0.038831 1 S pz 13 0.036650 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009836D+00
MO Center= -1.7D+00, -5.5D-01, 6.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.585736 1 S py 10 -0.371371 1 S px
8 0.313830 1 S py 7 -0.198954 1 S px
12 -0.147616 1 S pz 9 -0.079102 1 S pz
14 0.043648 1 S py 13 -0.027823 1 S px
Vector 17 Occ=2.000000D+00 E=-7.919593D-01
MO Center= 5.0D-01, 1.8D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.379979 3 Cl s 68 0.345114 3 Cl s
102 0.327897 4 Cl s 103 0.299031 4 Cl s
66 -0.257802 3 Cl s 41 0.239390 2 C s
101 -0.222919 4 Cl s 5 0.135676 1 S s
65 -0.127789 3 Cl s 49 -0.121261 2 C s
Vector 18 Occ=2.000000D+00 E=-7.232353D-01
MO Center= 8.1D-01, 1.9D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.460289 4 Cl s 103 0.420639 4 Cl s
67 -0.417250 3 Cl s 68 -0.382359 3 Cl s
101 -0.308576 4 Cl s 66 0.279380 3 Cl s
100 -0.153306 4 Cl s 65 0.138828 3 Cl s
99 0.077917 4 Cl s 44 0.077357 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.556986D-01
MO Center= -1.1D+00, -3.9D-01, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.564120 1 S s 6 0.361206 1 S s
4 -0.322897 1 S s 3 -0.174565 1 S s
67 -0.174315 3 Cl s 68 -0.165906 3 Cl s
102 -0.164275 4 Cl s 103 -0.156068 4 Cl s
49 -0.146882 2 C s 66 0.115563 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.652264D-01
MO Center= -1.0D-01, -3.8D-02, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.356320 2 C s 45 0.318805 2 C s
103 -0.227468 4 Cl s 68 -0.217188 3 Cl s
102 -0.201048 4 Cl s 5 -0.198569 1 S s
67 -0.184625 3 Cl s 6 -0.157362 1 S s
80 0.146931 3 Cl pz 49 -0.136971 2 C s
Vector 21 Occ=2.000000D+00 E=-3.338889D-01
MO Center= -4.6D-01, -1.4D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.239903 3 Cl pz 18 0.236768 1 S pz
134 -0.169175 5 H s 71 0.155322 3 Cl pz
68 0.147500 3 Cl s 42 -0.138553 2 C px
15 0.132514 1 S pz 6 0.127302 1 S s
17 0.127027 1 S py 78 0.121400 3 Cl px
Vector 22 Occ=2.000000D+00 E=-2.989433D-01
MO Center= 3.4D-01, 9.3D-02, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.280987 4 Cl pz 78 -0.248790 3 Cl px
106 -0.181471 4 Cl pz 44 -0.169003 2 C pz
113 0.167797 4 Cl px 69 0.156798 3 Cl px
103 0.142245 4 Cl s 118 0.141458 4 Cl pz
42 -0.134845 2 C px 81 -0.135038 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.611388D-01
MO Center= 2.8D-01, 1.8D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.335959 3 Cl py 114 0.251075 4 Cl py
70 -0.208308 3 Cl py 82 0.201039 3 Cl py
43 0.160890 2 C py 76 0.155501 3 Cl py
105 -0.155731 4 Cl py 16 -0.154657 1 S px
117 0.146580 4 Cl py 47 0.126238 2 C py
Vector 24 Occ=2.000000D+00 E=-2.491834D-01
MO Center= -2.8D-01, -1.6D-01, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.273979 1 S s 80 0.259805 3 Cl pz
18 0.239831 1 S pz 113 0.239685 4 Cl px
5 0.195019 1 S s 71 -0.163401 3 Cl pz
134 -0.162303 5 H s 83 0.154859 3 Cl pz
104 -0.149510 4 Cl px 15 0.138008 1 S pz
Vector 25 Occ=2.000000D+00 E=-2.037899D-01
MO Center= 6.3D-01, 7.5D-02, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.325496 4 Cl py 79 -0.278643 3 Cl py
113 0.257272 4 Cl px 117 0.223486 4 Cl py
105 -0.199923 4 Cl py 82 -0.193041 3 Cl py
116 0.176110 4 Cl px 70 0.170885 3 Cl py
104 -0.160630 4 Cl px 17 0.159151 1 S py
Vector 26 Occ=2.000000D+00 E=-1.939152D-01
MO Center= 2.0D-01, 3.4D-03, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.270083 3 Cl py 78 0.241365 3 Cl px
114 -0.219106 4 Cl py 82 0.191915 3 Cl py
113 0.178200 4 Cl px 18 -0.173219 1 S pz
70 -0.164970 3 Cl py 81 0.162794 3 Cl px
16 0.153078 1 S px 69 -0.150026 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.815497D-01
MO Center= 7.2D-01, 1.6D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.324470 4 Cl pz 78 0.317308 3 Cl px
80 0.279110 3 Cl pz 81 0.241103 3 Cl px
118 0.227481 4 Cl pz 113 -0.206146 4 Cl px
83 0.202479 3 Cl pz 106 -0.198454 4 Cl pz
69 -0.192944 3 Cl px 71 -0.170383 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.495742D-01
MO Center= -1.0D+00, -3.1D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.354828 1 S py 16 0.335248 1 S px
20 -0.227067 1 S py 114 0.205397 4 Cl py
19 0.204186 1 S px 14 -0.171954 1 S py
13 0.166481 1 S px 79 0.162232 3 Cl py
117 0.160448 4 Cl py 82 0.128181 3 Cl py
Vector 29 Occ=2.000000D+00 E=-2.962653D-02
MO Center= -2.4D-01, 2.8D-01, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.396712 2 C s 47 0.353960 2 C py
43 0.275448 2 C py 49 0.270580 2 C s
17 -0.256272 1 S py 41 0.221040 2 C s
20 -0.207666 1 S py 51 0.204098 2 C py
39 0.188283 2 C py 22 -0.185981 1 S s
Vector 30 Occ=0.000000D+00 E= 1.236632D-01
MO Center= -2.6D+00, -1.4D+00, -2.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.418109 2 C s 22 6.242932 1 S s
136 -4.774492 5 H s 84 2.789334 3 Cl s
25 -1.992391 1 S pz 51 1.273914 2 C py
119 1.176383 4 Cl s 23 1.017102 1 S px
52 0.895875 2 C pz 85 -0.696725 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.600652D-01
MO Center= -1.2D-01, -3.8D-01, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.917917 3 Cl s 49 -2.721248 2 C s
50 -2.333572 2 C px 22 -2.156685 1 S s
23 -2.119228 1 S px 87 1.898979 3 Cl pz
119 1.840711 4 Cl s 24 -1.529660 1 S py
85 -1.166039 3 Cl px 52 0.948083 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.655816D-01
MO Center= -3.2D-01, -4.3D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.273977 2 C s 119 -2.698058 4 Cl s
122 1.571093 4 Cl pz 136 -1.394461 5 H s
23 -1.170145 1 S px 50 1.112606 2 C px
84 -1.040471 3 Cl s 120 0.972785 4 Cl px
87 -0.578364 3 Cl pz 22 0.513810 1 S s
Vector 33 Occ=0.000000D+00 E= 1.686281D-01
MO Center= 4.0D-01, 1.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.818304 2 C s 22 -4.120977 1 S s
84 -3.837397 3 Cl s 52 -1.945576 2 C pz
87 -1.676384 3 Cl pz 23 -1.538739 1 S px
51 -1.369996 2 C py 119 1.250159 4 Cl s
85 1.193527 3 Cl px 24 -0.989575 1 S py
Vector 34 Occ=0.000000D+00 E= 1.811888D-01
MO Center= -1.3D+00, 5.6D-02, 8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.459837 2 C s 22 -5.392355 1 S s
119 -3.400923 4 Cl s 51 -1.812406 2 C py
52 1.785493 2 C pz 24 -1.316759 1 S py
120 1.279420 4 Cl px 122 1.186906 4 Cl pz
25 -1.072397 1 S pz 50 -1.008659 2 C px
Vector 35 Occ=0.000000D+00 E= 1.851214D-01
MO Center= -1.5D+00, -1.3D+00, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.141366 4 Cl s 24 -1.833532 1 S py
49 -1.540788 2 C s 25 1.309526 1 S pz
52 -1.295013 2 C pz 50 -1.258242 2 C px
20 0.962463 1 S py 51 0.883063 2 C py
122 -0.708926 4 Cl pz 23 0.659729 1 S px
Vector 36 Occ=0.000000D+00 E= 2.097471D-01
MO Center= 4.4D-01, 2.5D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.316304 2 C s 22 5.844858 1 S s
136 -2.829234 5 H s 84 2.697516 3 Cl s
25 -2.395627 1 S pz 51 1.803807 2 C py
119 1.701595 4 Cl s 52 1.031363 2 C pz
87 0.945016 3 Cl pz 19 0.776895 1 S px
Vector 37 Occ=0.000000D+00 E= 2.219624D-01
MO Center= 9.0D-01, 4.7D-05, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.172761 1 S s 49 -1.809917 2 C s
121 -1.586559 4 Cl py 86 -1.348940 3 Cl py
136 -1.291145 5 H s 51 1.250806 2 C py
25 -1.006285 1 S pz 50 0.998004 2 C px
24 0.800381 1 S py 117 0.676088 4 Cl py
Vector 38 Occ=0.000000D+00 E= 2.248679D-01
MO Center= 2.3D-01, -2.7D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.914886 2 C s 22 7.459451 1 S s
136 -2.356114 5 H s 51 2.301975 2 C py
25 -1.784721 1 S pz 119 1.687021 4 Cl s
84 1.660350 3 Cl s 23 1.476027 1 S px
85 -1.226065 3 Cl px 50 1.138715 2 C px
Vector 39 Occ=0.000000D+00 E= 2.347740D-01
MO Center= -1.5D-01, 2.0D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.156250 2 C s 22 -2.216430 1 S s
23 -1.584972 1 S px 135 1.424994 5 H s
136 -1.229191 5 H s 87 -1.001478 3 Cl pz
51 -0.945372 2 C py 86 0.807932 3 Cl py
121 -0.803817 4 Cl py 24 -0.742858 1 S py
Vector 40 Occ=0.000000D+00 E= 2.426735D-01
MO Center= -7.6D-01, -4.7D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -12.188955 2 C s 22 11.942226 1 S s
136 -5.865425 5 H s 84 4.261116 3 Cl s
51 3.450576 2 C py 25 -3.204874 1 S pz
119 2.255116 4 Cl s 52 1.766778 2 C pz
23 1.289608 1 S px 86 -1.259879 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.503156D-01
MO Center= 8.1D-01, 1.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.937460 1 S pz 120 1.890262 4 Cl px
85 -1.644218 3 Cl px 22 -1.457873 1 S s
136 1.309768 5 H s 49 1.236689 2 C s
122 -1.010433 4 Cl pz 87 -0.776673 3 Cl pz
116 -0.697857 4 Cl px 21 -0.660453 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.522264D-01
MO Center= -4.3D-01, -1.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.305550 2 C s 136 -3.390772 5 H s
84 -3.222955 3 Cl s 23 -2.632328 1 S px
50 2.116292 2 C px 25 -2.069670 1 S pz
122 1.724422 4 Cl pz 87 -1.672373 3 Cl pz
119 -1.617954 4 Cl s 45 -1.404320 2 C s
Vector 43 Occ=0.000000D+00 E= 2.724463D-01
MO Center= -3.1D-01, 1.0D+00, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.339293 4 Cl s 49 -7.346330 2 C s
52 -5.199792 2 C pz 50 -5.096865 2 C px
121 1.527243 4 Cl py 22 -1.403247 1 S s
120 -1.072153 4 Cl px 122 -1.077057 4 Cl pz
87 1.049835 3 Cl pz 85 0.858812 3 Cl px
Vector 44 Occ=0.000000D+00 E= 2.774516D-01
MO Center= -3.5D-01, 9.5D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.175220 3 Cl s 50 -6.171333 2 C px
22 -5.873159 1 S s 52 3.804001 2 C pz
119 1.889669 4 Cl s 24 -1.787374 1 S py
49 -1.379043 2 C s 23 -1.056818 1 S px
25 -0.801689 1 S pz 83 0.765853 3 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.887834D-01
MO Center= -4.8D-01, 4.8D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.351275 4 Cl s 52 -4.740485 2 C pz
22 -4.247926 1 S s 51 2.723727 2 C py
84 -1.848890 3 Cl s 50 -1.833050 2 C px
25 1.626544 1 S pz 86 -1.448065 3 Cl py
136 1.426961 5 H s 120 -1.231544 4 Cl px
Vector 46 Occ=0.000000D+00 E= 2.997663D-01
MO Center= -5.9D-01, -2.1D-01, -2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.764671 2 C s 84 -3.507687 3 Cl s
50 3.165362 2 C px 22 -2.245113 1 S s
119 -1.755687 4 Cl s 52 -1.619231 2 C pz
19 -1.524929 1 S px 46 -1.214133 2 C px
24 1.183893 1 S py 136 1.175752 5 H s
Vector 47 Occ=0.000000D+00 E= 3.101551D-01
MO Center= -4.0D-02, -1.8D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.048503 2 C s 84 -5.740089 3 Cl s
52 -2.557283 2 C pz 51 -2.089969 2 C py
119 -2.066852 4 Cl s 135 -1.753745 5 H s
136 1.690499 5 H s 85 1.577897 3 Cl px
25 1.527121 1 S pz 87 -1.422960 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.281524D-01
MO Center= 4.6D-01, 1.5D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -7.600011 3 Cl s 119 -7.414769 4 Cl s
22 7.271102 1 S s 50 5.887223 2 C px
49 5.618126 2 C s 122 2.289977 4 Cl pz
87 -2.240865 3 Cl pz 23 1.970549 1 S px
24 1.656185 1 S py 120 1.494651 4 Cl px
Vector 49 Occ=0.000000D+00 E= 3.350570D-01
MO Center= 2.7D-01, 2.4D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.717174 2 C s 119 -12.405179 4 Cl s
22 -8.821620 1 S s 51 -3.974997 2 C py
52 3.508426 2 C pz 122 3.180694 4 Cl pz
120 2.422840 4 Cl px 23 -1.767785 1 S px
84 1.377940 3 Cl s 136 1.189310 5 H s
Vector 50 Occ=0.000000D+00 E= 3.577794D-01
MO Center= -2.0D-01, 1.6D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 35.103931 2 C s 84 -18.186366 3 Cl s
22 -16.750289 1 S s 51 -6.261513 2 C py
52 -5.808338 2 C pz 119 -4.472435 4 Cl s
87 -3.977549 3 Cl pz 136 3.616007 5 H s
85 3.050110 3 Cl px 23 -2.892998 1 S px
Vector 51 Occ=0.000000D+00 E= 4.786047D-01
MO Center= -2.0D+00, -6.1D-01, 6.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.666815 2 C s 21 2.638679 1 S pz
25 -2.484240 1 S pz 22 2.325234 1 S s
84 1.413269 3 Cl s 19 -1.311525 1 S px
136 -1.207556 5 H s 23 1.009874 1 S px
18 -0.718195 1 S pz 6 -0.691267 1 S s
Vector 52 Occ=0.000000D+00 E= 4.922498D-01
MO Center= -1.6D+00, -5.3D-01, -3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.758002 2 C s 22 -7.617010 1 S s
84 -4.154855 3 Cl s 19 -2.597339 1 S px
25 2.500093 1 S pz 136 2.362922 5 H s
51 -1.969562 2 C py 52 -1.798169 2 C pz
50 -1.295104 2 C px 135 1.299966 5 H s
Vector 53 Occ=0.000000D+00 E= 4.966341D-01
MO Center= -1.6D+00, -6.7D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.988604 2 C s 22 -3.550162 1 S s
20 -2.700291 1 S py 84 -1.709417 3 Cl s
24 1.474304 1 S py 136 0.999017 5 H s
51 -0.947931 2 C py 23 -0.922490 1 S px
17 0.917437 1 S py 52 -0.872229 2 C pz
Vector 54 Occ=0.000000D+00 E= 5.186766D-01
MO Center= -3.0D-01, -2.9D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.607485 2 C s 119 -2.184438 4 Cl s
22 -1.813945 1 S s 135 -1.494867 5 H s
19 -1.386784 1 S px 136 1.310274 5 H s
51 -1.103196 2 C py 120 0.951586 4 Cl px
122 0.931833 4 Cl pz 116 -0.796434 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.601795D-01
MO Center= -8.1D-01, -2.9D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.297384 1 S s 49 -2.277710 2 C s
119 1.838483 4 Cl s 84 -1.279042 3 Cl s
52 -1.237496 2 C pz 135 -1.088759 5 H s
83 0.736849 3 Cl pz 120 -0.708964 4 Cl px
21 -0.678970 1 S pz 48 0.664227 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.851442D-01
MO Center= -1.7D-01, -2.5D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.146721 2 C s 84 -2.595548 3 Cl s
22 -2.274122 1 S s 135 2.247316 5 H s
52 -1.904373 2 C pz 21 1.278573 1 S pz
45 1.284577 2 C s 81 1.207083 3 Cl px
83 -1.149071 3 Cl pz 116 0.862178 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.951001D-01
MO Center= -8.2D-02, -2.4D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.275321 5 H s 21 1.752015 1 S pz
136 -1.586879 5 H s 19 1.556225 1 S px
45 -1.481047 2 C s 22 1.388157 1 S s
20 1.114565 1 S py 49 -1.056217 2 C s
119 1.053031 4 Cl s 118 -0.971190 4 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.087716D-01
MO Center= 2.6D-01, 1.3D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.708318 4 Cl s 52 -2.417461 2 C pz
84 -2.060398 3 Cl s 22 -1.681718 1 S s
118 -1.635837 4 Cl pz 83 -1.240199 3 Cl pz
136 0.988274 5 H s 50 -0.845307 2 C px
85 0.672893 3 Cl px 25 0.665791 1 S pz
Vector 59 Occ=0.000000D+00 E= 6.152896D-01
MO Center= -1.5D-01, 4.3D-02, -7.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.389359 2 C s 84 -3.652110 3 Cl s
119 -2.823597 4 Cl s 50 2.230205 2 C px
83 -1.100101 3 Cl pz 82 1.046440 3 Cl py
22 -0.914489 1 S s 51 -0.803707 2 C py
122 0.801974 4 Cl pz 86 -0.725540 3 Cl py
Vector 60 Occ=0.000000D+00 E= 6.331155D-01
MO Center= 8.2D-01, 1.9D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.571274 1 S s 50 1.603779 2 C px
46 -1.554277 2 C px 83 1.392929 3 Cl pz
118 -1.349198 4 Cl pz 136 -1.198404 5 H s
49 -1.177852 2 C s 122 0.873553 4 Cl pz
25 -0.844505 1 S pz 87 -0.805493 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.392114D-01
MO Center= 9.0D-01, 2.2D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.410605 4 Cl py 49 1.369986 2 C s
82 -1.370494 3 Cl py 84 -1.267248 3 Cl s
83 -0.928889 3 Cl pz 119 -0.916856 4 Cl s
86 0.895027 3 Cl py 121 0.857974 4 Cl py
136 0.850519 5 H s 114 0.647420 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.436517D-01
MO Center= 8.7D-01, 1.3D-01, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.527040 2 C s 22 -1.469583 1 S s
117 1.335894 4 Cl py 119 -1.228170 4 Cl s
121 -0.989175 4 Cl py 116 0.941221 4 Cl px
81 -0.839883 3 Cl px 85 0.786523 3 Cl px
136 0.737325 5 H s 84 -0.715599 3 Cl s
Vector 63 Occ=0.000000D+00 E= 6.576152D-01
MO Center= 1.1D+00, 1.1D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.818885 2 C s 116 -1.502388 4 Cl px
81 1.277064 3 Cl px 48 -1.193078 2 C pz
84 -1.052918 3 Cl s 120 1.054354 4 Cl px
82 -1.037704 3 Cl py 117 1.035956 4 Cl py
22 -1.021757 1 S s 85 -0.750722 3 Cl px
Vector 64 Occ=0.000000D+00 E= 6.684997D-01
MO Center= 4.3D-01, 2.0D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.421219 2 C s 22 -2.977320 1 S s
119 -2.453164 4 Cl s 84 -2.300218 3 Cl s
51 -1.806660 2 C py 46 1.332325 2 C px
81 1.022059 3 Cl px 116 0.861177 4 Cl px
50 -0.727150 2 C px 23 -0.697894 1 S px
Vector 65 Occ=0.000000D+00 E= 6.830892D-01
MO Center= 3.1D-01, 1.8D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.741883 2 C s 48 1.521824 2 C pz
119 -1.510966 4 Cl s 84 -0.817747 3 Cl s
52 -0.707896 2 C pz 118 0.688468 4 Cl pz
116 0.645469 4 Cl px 51 -0.596375 2 C py
83 0.584980 3 Cl pz 22 -0.574035 1 S s
Vector 66 Occ=0.000000D+00 E= 7.011774D-01
MO Center= 8.6D-02, 1.0D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.684581 2 C s 22 -4.332505 1 S s
84 -3.102026 3 Cl s 119 -2.989377 4 Cl s
51 -2.509665 2 C py 45 -1.465777 2 C s
136 1.232631 5 H s 50 0.858846 2 C px
23 -0.841324 1 S px 25 0.844033 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.234678D-01
MO Center= 3.5D-01, 1.3D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.474215 2 C s 22 -3.278250 1 S s
84 -3.292126 3 Cl s 119 -2.988825 4 Cl s
136 1.742176 5 H s 25 1.160615 1 S pz
51 -1.040849 2 C py 50 0.946521 2 C px
45 0.897567 2 C s 19 -0.829184 1 S px
Vector 68 Occ=0.000000D+00 E= 7.374373D-01
MO Center= 7.6D-01, 1.1D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.694250 2 C s 84 -2.132991 3 Cl s
22 -1.604035 1 S s 119 -0.831956 4 Cl s
51 -0.738039 2 C py 136 0.738452 5 H s
21 -0.625198 1 S pz 48 -0.560581 2 C pz
25 0.541940 1 S pz 83 -0.504618 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.451575D-01
MO Center= 2.7D-01, 5.6D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.927936 4 Cl s 49 2.809004 2 C s
22 2.244613 1 S s 84 -1.410602 3 Cl s
50 1.286562 2 C px 19 1.171242 1 S px
136 -1.114061 5 H s 46 0.904199 2 C px
135 0.800103 5 H s 21 0.727243 1 S pz
Vector 70 Occ=0.000000D+00 E= 7.528548D-01
MO Center= 5.3D-01, 1.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.532877 3 Cl s 48 1.370646 2 C pz
119 -1.317846 4 Cl s 49 -0.851970 2 C s
52 0.763756 2 C pz 83 0.751777 3 Cl pz
81 -0.632443 3 Cl px 82 -0.626912 3 Cl py
87 0.570767 3 Cl pz 116 0.510467 4 Cl px
Vector 71 Occ=0.000000D+00 E= 7.950188D-01
MO Center= -1.2D+00, -5.0D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.984888 2 C s 84 -4.094006 3 Cl s
6 -3.115994 1 S s 135 1.723646 5 H s
119 -1.704203 4 Cl s 50 1.299195 2 C px
5 1.279142 1 S s 136 -1.229874 5 H s
87 -1.089210 3 Cl pz 51 -0.992845 2 C py
Vector 72 Occ=0.000000D+00 E= 8.437426D-01
MO Center= 1.0D-01, -2.4D-02, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.746311 4 Cl s 84 -1.506663 3 Cl s
48 -1.239573 2 C pz 21 0.994636 1 S pz
83 -0.958727 3 Cl pz 118 -0.816944 4 Cl pz
120 -0.719414 4 Cl px 85 0.712795 3 Cl px
52 -0.675923 2 C pz 25 -0.627804 1 S pz
Vector 73 Occ=0.000000D+00 E= 8.997504D-01
MO Center= 4.7D-01, 1.7D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.248820 4 Cl s 49 2.162113 2 C s
84 1.341763 3 Cl s 22 -0.964619 1 S s
52 0.829242 2 C pz 116 0.832409 4 Cl px
48 0.784032 2 C pz 122 0.725374 4 Cl pz
81 -0.680457 3 Cl px 47 -0.547821 2 C py
Vector 74 Occ=0.000000D+00 E= 9.132542D-01
MO Center= -3.1D-01, 8.0D-01, 1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.599861 2 C s 22 -5.808421 1 S s
84 -4.175264 3 Cl s 119 -1.915457 4 Cl s
47 -1.748163 2 C py 23 -1.353631 1 S px
51 -1.168144 2 C py 45 -1.089770 2 C s
24 -1.079503 1 S py 87 -0.928461 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.279873D-01
MO Center= 1.5D-01, 8.9D-02, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.291486 1 S s 46 2.142339 2 C px
119 -1.592358 4 Cl s 45 1.261868 2 C s
136 1.052662 5 H s 84 -1.023529 3 Cl s
25 0.792334 1 S pz 118 0.791834 4 Cl pz
23 0.770549 1 S px 21 -0.756968 1 S pz
Vector 76 Occ=0.000000D+00 E= 9.452433D-01
MO Center= -1.1D+00, -3.9D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.573919 2 C s 6 2.398878 1 S s
119 2.100418 4 Cl s 134 -1.601525 5 H s
22 -1.309372 1 S s 5 -1.160518 1 S s
25 1.118096 1 S pz 21 -0.983354 1 S pz
33 0.750888 1 S d 0 135 0.717824 5 H s
Vector 77 Occ=0.000000D+00 E= 9.899192D-01
MO Center= -1.1D-01, 1.6D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.218085 2 C s 84 -4.693240 3 Cl s
6 -3.630152 1 S s 119 -3.394027 4 Cl s
46 -2.387222 2 C px 50 2.023485 2 C px
45 1.444264 2 C s 47 -1.300019 2 C py
22 -1.232914 1 S s 51 -1.125380 2 C py
Vector 78 Occ=0.000000D+00 E= 1.001927D+00
MO Center= -4.0D-01, 1.2D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.354799 4 Cl s 52 2.257762 2 C pz
84 2.153311 3 Cl s 48 -2.038655 2 C pz
103 1.357547 4 Cl s 22 1.090722 1 S s
68 -0.986415 3 Cl s 25 -0.846091 1 S pz
85 -0.696034 3 Cl px 136 -0.684469 5 H s
Vector 79 Occ=0.000000D+00 E= 1.023642D+00
MO Center= -1.0D+00, -1.3D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.173152 2 C s 22 -3.981025 1 S s
6 -2.327656 1 S s 51 -1.856295 2 C py
50 -1.777826 2 C px 5 1.415130 1 S s
46 1.282436 2 C px 68 -0.953434 3 Cl s
119 -0.950967 4 Cl s 19 -0.931271 1 S px
Vector 80 Occ=0.000000D+00 E= 1.039894D+00
MO Center= -1.1D+00, -4.1D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.454438 2 C s 84 -3.085038 3 Cl s
22 -2.321834 1 S s 52 -1.835621 2 C pz
48 1.736864 2 C pz 68 0.917184 3 Cl s
51 -0.892834 2 C py 25 0.874398 1 S pz
141 -0.860968 5 H py 136 0.762019 5 H s
Vector 81 Occ=0.000000D+00 E= 1.076402D+00
MO Center= -1.3D+00, -5.9D-01, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.707314 2 C s 84 -4.701355 3 Cl s
22 -3.457098 1 S s 6 -1.961900 1 S s
51 -1.544929 2 C py 52 -1.305179 2 C pz
19 -1.191163 1 S px 87 -1.040212 3 Cl pz
140 0.940041 5 H px 5 0.853034 1 S s
Vector 82 Occ=0.000000D+00 E= 1.147461D+00
MO Center= -1.6D-01, -2.0D-01, 8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.945755 2 C s 49 -3.347001 2 C s
22 3.315215 1 S s 6 -2.971233 1 S s
47 -1.765063 2 C py 41 -1.742471 2 C s
23 1.539936 1 S px 19 -1.280557 1 S px
51 0.990451 2 C py 5 0.959949 1 S s
Vector 83 Occ=0.000000D+00 E= 1.258014D+00
MO Center= 8.3D-02, 1.5D-01, -1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.447806 1 S s 119 -1.650095 4 Cl s
103 1.396980 4 Cl s 68 1.262394 3 Cl s
102 -1.203852 4 Cl s 67 -1.182301 3 Cl s
50 1.004236 2 C px 84 -0.897376 3 Cl s
23 0.856029 1 S px 45 0.781142 2 C s
Vector 84 Occ=0.000000D+00 E= 1.298218D+00
MO Center= 2.1D-01, 1.2D-01, 6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.202113 3 Cl s 119 -1.881437 4 Cl s
102 -1.288588 4 Cl s 103 1.194741 4 Cl s
67 1.102110 3 Cl s 68 -1.064978 3 Cl s
59 -0.959480 2 C d -1 52 0.892126 2 C pz
87 0.831082 3 Cl pz 49 -0.793762 2 C s
Vector 85 Occ=0.000000D+00 E= 1.339940D+00
MO Center= 3.4D-02, 2.2D-01, -4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.585593 2 C px 45 -1.295546 2 C s
6 1.183524 1 S s 22 -0.954593 1 S s
58 -0.887797 2 C d -2 119 0.852918 4 Cl s
50 -0.808070 2 C px 62 0.707975 2 C d 2
47 0.629883 2 C py 60 -0.630784 2 C d 0
Vector 86 Occ=0.000000D+00 E= 1.364326D+00
MO Center= 2.7D-01, 2.1D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.875954 3 Cl s 68 -2.516628 3 Cl s
119 -2.152663 4 Cl s 103 1.990880 4 Cl s
67 1.610528 3 Cl s 48 -1.586981 2 C pz
52 1.587116 2 C pz 102 -1.260012 4 Cl s
87 0.990676 3 Cl pz 59 0.844234 2 C d -1
Vector 87 Occ=0.000000D+00 E= 1.455842D+00
MO Center= 1.1D-01, 3.8D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.960397 2 C s 6 -3.388077 1 S s
49 -2.954602 2 C s 103 -1.959817 4 Cl s
41 -1.574609 2 C s 16 -1.565002 1 S px
47 -1.563556 2 C py 46 -1.494444 2 C px
119 1.428926 4 Cl s 68 -1.314950 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.477416D+00
MO Center= -4.1D-01, -1.5D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.265522 1 S s 46 3.189024 2 C px
103 -2.967226 4 Cl s 45 2.729812 2 C s
49 -2.740712 2 C s 68 -2.709967 3 Cl s
84 2.166529 3 Cl s 119 1.814979 4 Cl s
50 -1.758045 2 C px 142 -1.572763 5 H pz
Vector 89 Occ=0.000000D+00 E= 1.520212D+00
MO Center= -1.8D-01, 2.2D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.239547 3 Cl s 48 3.426729 2 C pz
61 -1.935088 2 C d 1 103 -1.667287 4 Cl s
84 -1.647098 3 Cl s 45 -1.448088 2 C s
83 1.437480 3 Cl pz 67 -1.231692 3 Cl s
52 -1.173440 2 C pz 80 1.068857 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 1.536556D+00
MO Center= -7.6D-01, -2.3D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.526224 4 Cl s 46 -2.024881 2 C px
142 -1.989280 5 H pz 134 -1.973291 5 H s
18 -1.861563 1 S pz 135 -1.838704 5 H s
6 1.788844 1 S s 45 -1.748037 2 C s
48 -1.717176 2 C pz 119 -1.535023 4 Cl s
Vector 91 Occ=0.000000D+00 E= 1.896248D+00
MO Center= -1.6D+00, -5.2D-01, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.810939 1 S py 14 -1.551726 1 S py
20 -1.069841 1 S py 16 -0.981098 1 S px
13 0.883283 1 S px 19 0.666984 1 S px
23 -0.468860 1 S px 24 0.467546 1 S py
22 -0.403694 1 S s 119 0.385744 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.994188D+00
MO Center= -1.6D+00, -5.0D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.158113 1 S pz 6 -2.002707 1 S s
15 -1.814029 1 S pz 49 1.645033 2 C s
134 1.557290 5 H s 21 -1.150559 1 S pz
45 1.071567 2 C s 142 0.782022 5 H pz
25 0.738262 1 S pz 119 -0.721218 4 Cl s
Vector 93 Occ=0.000000D+00 E= 2.135313D+00
MO Center= -1.5D+00, -4.8D-01, 1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.447793 1 S s 16 -2.802900 1 S px
49 -2.650866 2 C s 45 2.160650 2 C s
6 -1.969179 1 S s 17 -1.881036 1 S py
46 -1.599098 2 C px 13 1.542723 1 S px
50 1.255696 2 C px 136 -1.139058 5 H s
Vector 94 Occ=0.000000D+00 E= 2.391881D+00
MO Center= -1.3D+00, -4.3D-01, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.444899 2 C s 119 -1.047703 4 Cl s
28 -0.592238 1 S d 0 29 0.550818 1 S d 1
33 0.531280 1 S d 0 27 0.505500 1 S d -1
79 -0.469330 3 Cl py 76 0.462638 3 Cl py
34 -0.438015 1 S d 1 26 -0.358363 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.403107D+00
MO Center= -1.3D+00, -4.3D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.869505 1 S s 27 -0.732946 1 S d -1
32 0.657542 1 S d -1 134 -0.644882 5 H s
114 -0.557543 4 Cl py 33 0.547879 1 S d 0
111 0.545030 4 Cl py 28 -0.535927 1 S d 0
21 -0.482091 1 S pz 45 -0.430833 2 C s
Vector 96 Occ=0.000000D+00 E= 2.428851D+00
MO Center= -9.5D-01, -3.6D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.188031 2 C s 30 0.848020 1 S d 2
84 -0.823011 3 Cl s 119 -0.750900 4 Cl s
22 -0.730056 1 S s 35 -0.675920 1 S d 2
114 -0.640079 4 Cl py 111 0.632237 4 Cl py
113 -0.585047 4 Cl px 110 0.574745 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.466300D+00
MO Center= 1.1D-01, 4.4D-03, -6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.151861 3 Cl px 75 1.086921 3 Cl px
79 -0.909037 3 Cl py 76 0.862246 3 Cl py
49 0.835558 2 C s 81 0.786361 3 Cl px
115 -0.566553 4 Cl pz 82 0.554675 3 Cl py
112 0.518747 4 Cl pz 80 -0.515656 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.469588D+00
MO Center= 5.8D-01, 1.2D-01, -5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.396501 3 Cl py 76 1.312569 3 Cl py
82 0.817788 3 Cl py 78 0.687516 3 Cl px
75 -0.662624 3 Cl px 115 0.662411 4 Cl pz
113 -0.624058 4 Cl px 110 0.603203 4 Cl px
112 -0.590628 4 Cl pz 80 0.587517 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.480922D+00
MO Center= 1.2D-01, -4.8D-02, 6.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.540819 4 Cl py 111 1.445241 4 Cl py
117 0.863916 4 Cl py 105 -0.572764 4 Cl py
79 -0.544803 3 Cl py 76 0.507490 3 Cl py
30 -0.441272 1 S d 2 121 -0.405670 4 Cl py
35 0.388786 1 S d 2 26 0.323026 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.524574D+00
MO Center= 5.0D-01, -5.3D-04, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.657795 2 C s 115 1.149288 4 Cl pz
112 -1.027600 4 Cl pz 78 -1.003074 3 Cl px
22 -0.988219 1 S s 134 -0.918577 5 H s
84 -0.884139 3 Cl s 75 0.860711 3 Cl px
113 -0.802686 4 Cl px 110 0.750118 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.533564D+00
MO Center= 3.4D-01, -1.9D-02, -1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.202657 3 Cl pz 77 -1.030305 3 Cl pz
113 0.862775 4 Cl px 49 0.824556 2 C s
84 -0.823389 3 Cl s 22 -0.801980 1 S s
114 -0.757750 4 Cl py 110 -0.727730 4 Cl px
111 0.662683 4 Cl py 83 -0.618510 3 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.579638D+00
MO Center= -4.1D-01, -1.6D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.238255 5 H s 46 1.173120 2 C px
45 -1.137941 2 C s 49 1.102333 2 C s
16 1.068625 1 S px 33 -0.958707 1 S d 0
17 0.945566 1 S py 22 -0.828924 1 S s
31 0.799818 1 S d -2 6 0.743585 1 S s
Vector 103 Occ=0.000000D+00 E= 2.584882D+00
MO Center= 8.9D-01, 2.1D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.911034 1 S s 50 0.652569 2 C px
113 0.559396 4 Cl px 6 -0.550277 1 S s
119 -0.552630 4 Cl s 84 -0.497945 3 Cl s
110 -0.479980 4 Cl px 45 0.468032 2 C s
92 -0.460914 3 Cl d 2 88 0.446267 3 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.611111D+00
MO Center= 8.0D-01, 1.8D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.839581 3 Cl s 49 -0.659297 2 C s
52 0.653184 2 C pz 88 0.635561 3 Cl d -2
123 -0.498038 4 Cl d -2 22 0.475878 1 S s
89 0.462846 3 Cl d -1 134 0.455317 5 H s
124 0.446186 4 Cl d -1 93 -0.416868 3 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.614364D+00
MO Center= 8.1D-01, 1.5D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.054658 3 Cl s 52 0.832783 2 C pz
119 -0.831630 4 Cl s 49 -0.784679 2 C s
22 0.742968 1 S s 115 -0.650963 4 Cl pz
127 0.618347 4 Cl d 2 92 -0.607893 3 Cl d 2
113 -0.511948 4 Cl px 112 0.482833 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.625855D+00
MO Center= 6.6D-01, 9.7D-02, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.469646 2 C s 119 -1.643215 4 Cl s
22 -1.617602 1 S s 84 -1.071269 3 Cl s
115 -0.866502 4 Cl pz 51 -0.706289 2 C py
112 0.685955 4 Cl pz 136 0.682897 5 H s
78 0.574798 3 Cl px 19 -0.503556 1 S px
Vector 107 Occ=0.000000D+00 E= 2.653290D+00
MO Center= 9.9D-02, 5.7D-03, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.625908 3 Cl s 49 1.574664 2 C s
48 1.093573 2 C pz 52 -0.972610 2 C pz
78 -0.893725 3 Cl px 80 0.861230 3 Cl pz
68 0.732765 3 Cl s 113 0.719838 4 Cl px
22 -0.698843 1 S s 75 0.681532 3 Cl px
Vector 108 Occ=0.000000D+00 E= 2.679155D+00
MO Center= 2.9D-01, -1.2D-03, 9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.823481 2 C s 84 -1.795988 3 Cl s
119 -1.614216 4 Cl s 45 -1.211755 2 C s
134 1.168728 5 H s 16 0.934744 1 S px
50 0.876155 2 C px 80 0.788553 3 Cl pz
17 0.752090 1 S py 18 0.734763 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.699277D+00
MO Center= 8.5D-01, 1.9D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.575289 3 Cl d -1 123 0.533552 4 Cl d -2
124 0.479859 4 Cl d -1 94 -0.471520 3 Cl d -1
128 -0.427969 4 Cl d -2 49 -0.402803 2 C s
129 -0.394320 4 Cl d -1 88 -0.386202 3 Cl d -2
22 0.370154 1 S s 127 0.358682 4 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.744045D+00
MO Center= 6.6D-01, 1.1D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.002825 2 C s 22 -1.652193 1 S s
134 -0.924042 5 H s 84 -0.832261 3 Cl s
119 -0.682053 4 Cl s 89 -0.561297 3 Cl d -1
47 -0.541082 2 C py 46 0.522886 2 C px
94 0.499819 3 Cl d -1 51 -0.465146 2 C py
Vector 111 Occ=0.000000D+00 E= 2.778275D+00
MO Center= 4.7D-01, 1.1D-01, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.051528 2 C s 134 -1.412199 5 H s
84 -1.315952 3 Cl s 46 -1.211912 2 C px
119 -0.890330 4 Cl s 50 0.769388 2 C px
16 -0.666849 1 S px 135 0.643398 5 H s
133 0.586787 5 H s 18 -0.547949 1 S pz
Vector 112 Occ=0.000000D+00 E= 2.786871D+00
MO Center= 8.2D-01, 1.8D-01, -7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.906677 3 Cl s 119 -0.875899 4 Cl s
52 0.798876 2 C pz 48 -0.770727 2 C pz
90 -0.741806 3 Cl d 0 125 0.724750 4 Cl d 0
95 0.649838 3 Cl d 0 130 -0.611620 4 Cl d 0
18 0.486534 1 S pz 118 0.478706 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.814841D+00
MO Center= -9.2D-01, -4.7D-01, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.025807 5 H s 6 -2.697424 1 S s
49 2.162955 2 C s 18 1.343919 1 S pz
133 -1.308891 5 H s 84 -1.248233 3 Cl s
46 -1.188073 2 C px 142 0.938406 5 H pz
47 -0.836965 2 C py 45 0.808379 2 C s
Vector 114 Occ=0.000000D+00 E= 2.842660D+00
MO Center= 3.6D-01, 2.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.020841 2 C pz 68 1.400733 3 Cl s
103 -1.321949 4 Cl s 134 1.106302 5 H s
80 0.735892 3 Cl pz 61 -0.687687 2 C d 1
6 -0.646199 1 S s 115 0.640418 4 Cl pz
96 0.633127 3 Cl d 1 131 0.612862 4 Cl d 1
Vector 115 Occ=0.000000D+00 E= 2.935641D+00
MO Center= 2.1D-01, 3.2D-01, -5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.586446 2 C s 49 1.513261 2 C s
68 -1.295963 3 Cl s 47 -1.151018 2 C py
103 -1.133902 4 Cl s 46 0.999414 2 C px
22 -0.902002 1 S s 43 0.879817 2 C py
39 -0.782404 2 C py 6 -0.767565 1 S s
Vector 116 Occ=0.000000D+00 E= 3.148277D+00
MO Center= -9.2D-02, 2.8D-01, 8.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.063101 2 C s 6 -1.991364 1 S s
49 -1.604762 2 C s 43 -1.477128 2 C py
16 -1.352214 1 S px 103 -1.353999 4 Cl s
68 -1.270201 3 Cl s 22 1.148146 1 S s
39 1.028262 2 C py 115 0.892482 4 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.401251D+00
MO Center= -5.7D-02, 3.2D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.911675 2 C px 103 -1.778323 4 Cl s
49 -1.313794 2 C s 115 1.268328 4 Cl pz
38 -1.192439 2 C px 45 1.161799 2 C s
16 1.008458 1 S px 46 0.983927 2 C px
68 -0.932236 3 Cl s 60 0.851084 2 C d 0
Vector 118 Occ=0.000000D+00 E= 3.441040D+00
MO Center= 2.7D-02, 3.7D-01, -7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.090480 3 Cl s 44 1.869872 2 C pz
80 1.477030 3 Cl pz 103 -1.266179 4 Cl s
61 -1.245635 2 C d 1 40 -1.182921 2 C pz
48 1.144860 2 C pz 78 -1.017564 3 Cl px
115 0.804266 4 Cl pz 113 0.792998 4 Cl px
Vector 119 Occ=0.000000D+00 E= 3.602936D+00
MO Center= -7.1D-02, 3.9D-01, 3.3D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.016167 2 C s 22 -1.324553 1 S s
84 -1.057852 3 Cl s 57 -0.889369 2 C d 2
119 -0.873839 4 Cl s 45 -0.779131 2 C s
51 -0.627375 2 C py 62 0.525647 2 C d 2
55 -0.477132 2 C d 0 53 -0.463309 2 C d -2
Vector 120 Occ=0.000000D+00 E= 3.641431D+00
MO Center= -2.2D-01, 3.4D-01, -3.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.273331 2 C pz 54 1.100379 2 C d -1
68 1.032900 3 Cl s 59 -1.014109 2 C d -1
103 -0.886839 4 Cl s 18 -0.688122 1 S pz
49 -0.500084 2 C s 80 0.486823 3 Cl pz
6 0.458355 1 S s 78 -0.457941 3 Cl px
Vector 121 Occ=0.000000D+00 E= 3.661934D+00
MO Center= -9.7D-02, 4.2D-01, 3.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.283784 2 C s 46 1.173442 2 C px
6 0.988799 1 S s 84 0.826041 3 Cl s
68 -0.777865 3 Cl s 58 -0.766596 2 C d -2
57 -0.731635 2 C d 2 53 0.704887 2 C d -2
62 0.684275 2 C d 2 16 0.621931 1 S px
Vector 122 Occ=0.000000D+00 E= 3.723743D+00
MO Center= -1.0D-01, 4.4D-01, 2.0D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.182378 1 S s 46 1.037347 2 C px
55 -0.896238 2 C d 0 60 0.857171 2 C d 0
58 -0.811097 2 C d -2 53 0.782204 2 C d -2
45 -0.678899 2 C s 16 0.524753 1 S px
22 -0.412845 1 S s 47 0.409321 2 C py
Vector 123 Occ=0.000000D+00 E= 3.761012D+00
MO Center= -3.2D-02, 4.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.138635 2 C d 1 61 -0.831883 2 C d 1
44 -0.534574 2 C pz 18 0.354265 1 S pz
77 0.308267 3 Cl pz 6 -0.297259 1 S s
67 0.275822 3 Cl s 48 0.244173 2 C pz
112 0.238201 4 Cl pz 96 -0.233764 3 Cl d 1
Vector 124 Occ=0.000000D+00 E= 3.914068D+00
MO Center= -1.8D+00, -9.6D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.066898 5 H py 141 -0.684608 5 H py
137 -0.569942 5 H px 119 0.566079 4 Cl s
84 -0.486457 3 Cl s 140 0.385101 5 H px
52 -0.376776 2 C pz 139 -0.301998 5 H pz
20 0.235396 1 S py 142 0.227812 5 H pz
Vector 125 Occ=0.000000D+00 E= 3.976185D+00
MO Center= -1.7D+00, -9.1D-01, -1.2D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.990023 1 S s 22 -0.916372 1 S s
137 -0.889215 5 H px 139 0.832082 5 H pz
142 -0.832310 5 H pz 135 -0.587613 5 H s
140 0.563259 5 H px 136 0.536622 5 H s
18 -0.488228 1 S pz 49 0.431077 2 C s
Vector 126 Occ=0.000000D+00 E= 4.054158D+00
MO Center= -1.7D+00, -9.1D-01, -1.2D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.559642 1 S s 49 -1.477581 2 C s
84 1.198035 3 Cl s 135 -1.127588 5 H s
142 -1.069450 5 H pz 139 0.937500 5 H pz
137 0.636850 5 H px 138 0.593226 5 H py
18 -0.563178 1 S pz 141 -0.562999 5 H py
Vector 127 Occ=0.000000D+00 E= 8.235685D+00
MO Center= -1.6D+00, -5.5D-01, 4.2D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.002889 1 S s 3 -2.558210 1 S s
49 -2.027160 2 C s 5 -1.857303 1 S s
6 1.039888 1 S s 84 0.808966 3 Cl s
119 0.573356 4 Cl s 51 0.516028 2 C py
2 0.456535 1 S s 134 0.394157 5 H s
Vector 128 Occ=0.000000D+00 E= 1.009797D+01
MO Center= 9.0D-01, 1.9D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.413057 3 Cl s 101 2.064631 4 Cl s
65 -2.033379 3 Cl s 100 -1.740423 4 Cl s
67 -1.558512 3 Cl s 68 1.432992 3 Cl s
102 -1.334811 4 Cl s 103 1.234814 4 Cl s
84 -1.121449 3 Cl s 45 -0.987756 2 C s
Vector 129 Occ=0.000000D+00 E= 1.013041D+01
MO Center= 9.2D-01, 1.8D-01, 2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.417536 4 Cl s 66 -2.070861 3 Cl s
100 -2.035138 4 Cl s 65 1.742728 3 Cl s
102 -1.542226 4 Cl s 84 1.462163 3 Cl s
67 1.317809 3 Cl s 103 1.298610 4 Cl s
119 -1.289592 4 Cl s 68 -1.089081 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767494D+01
MO Center= -1.7D+00, -5.5D-01, 6.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.182453 1 S py 8 -1.041898 1 S py
14 -0.814902 1 S py 10 -0.664936 1 S px
7 0.585961 1 S px 17 0.520084 1 S py
13 0.456461 1 S px 20 -0.286994 1 S py
16 -0.278074 1 S px 12 -0.231126 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.779983D+01
MO Center= -1.7D+00, -5.5D-01, 6.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.343245 1 S pz 9 -1.173420 1 S pz
15 -0.982969 1 S pz 18 0.873268 1 S pz
49 0.650974 2 C s 6 -0.494123 1 S s
10 -0.351503 1 S px 134 0.335247 5 H s
21 -0.313953 1 S pz 7 0.306823 1 S px
Vector 132 Occ=0.000000D+00 E= 1.795596D+01
MO Center= -1.7D+00, -5.5D-01, 6.2D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.182026 1 S px 7 -1.020053 1 S px
22 -1.005484 1 S s 16 0.979126 1 S px
13 -0.943279 1 S px 45 -0.815174 2 C s
49 0.819108 2 C s 6 0.716548 1 S s
11 0.718545 1 S py 8 -0.620057 1 S py
Vector 133 Occ=0.000000D+00 E= 2.366155D+01
MO Center= -1.2D-01, 4.3D-01, 3.9D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.178824 2 C s 36 2.024199 2 C s
49 1.563862 2 C s 45 -0.819551 2 C s
22 -0.791022 1 S s 41 0.572116 2 C s
84 -0.403470 3 Cl s 119 -0.343800 4 Cl s
51 -0.282706 2 C py 23 -0.261272 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611785D+01
MO Center= 8.8D-01, 2.3D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.412466 3 Cl py 70 2.387746 3 Cl py
76 -1.694338 3 Cl py 72 -1.268791 3 Cl px
69 -1.255795 3 Cl px 107 1.234533 4 Cl px
104 1.221824 4 Cl px 109 -1.205700 4 Cl pz
106 -1.193096 4 Cl pz 74 -1.052375 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.612466D+01
MO Center= 9.4D-01, 1.5D-01, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.782442 4 Cl py 105 2.753929 4 Cl py
111 -1.954006 4 Cl py 73 1.698219 3 Cl py
70 1.680910 3 Cl py 76 -1.192863 3 Cl py
114 1.017848 4 Cl py 109 0.750090 4 Cl pz
106 0.742329 4 Cl pz 72 0.643302 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621905D+01
MO Center= 9.1D-01, 1.7D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.906999 4 Cl py 105 -1.889157 4 Cl py
73 1.774199 3 Cl py 70 1.757722 3 Cl py
107 -1.355908 4 Cl px 104 -1.343069 4 Cl px
111 1.349755 4 Cl py 76 -1.256527 3 Cl py
109 1.091333 4 Cl pz 106 1.081118 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.629626D+01
MO Center= 9.1D-01, 2.0D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.328663 3 Cl px 69 2.308650 3 Cl px
107 2.055433 4 Cl px 104 2.037644 4 Cl px
75 -1.657962 3 Cl px 110 -1.462594 4 Cl px
109 -1.073780 4 Cl pz 106 -1.064603 4 Cl pz
74 1.055418 3 Cl pz 71 1.046440 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.707817D+01
MO Center= 9.0D-01, 1.8D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.946984 4 Cl pz 109 1.949270 4 Cl pz
104 1.832229 4 Cl px 107 1.834486 4 Cl px
71 1.723207 3 Cl pz 74 1.724967 3 Cl pz
69 -1.514842 3 Cl px 72 -1.516548 3 Cl px
112 -1.484988 4 Cl pz 110 -1.394928 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.736779D+01
MO Center= 8.8D-01, 2.0D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.463947 3 Cl pz 74 2.461010 3 Cl pz
106 -2.037262 4 Cl pz 109 -2.035081 4 Cl pz
49 1.911658 2 C s 77 -1.904231 3 Cl pz
112 1.571460 4 Cl pz 80 1.333496 3 Cl pz
45 -1.314237 2 C s 69 -1.113486 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895327D+02
MO Center= -1.7D+00, -5.5D-01, 6.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880226 1 S s 1 -1.538699 1 S s
3 -1.363109 1 S s 4 0.907441 1 S s
49 -0.449090 2 C s 5 -0.408296 1 S s
6 0.233401 1 S s 84 0.182784 3 Cl s
119 0.135180 4 Cl s 51 0.114582 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162046D+02
MO Center= 9.0D-01, 2.0D-01, -2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.467092 3 Cl s 99 1.235331 4 Cl s
63 -1.179866 3 Cl s 65 -1.112027 3 Cl s
98 -0.993510 4 Cl s 100 -0.936140 4 Cl s
66 0.759066 3 Cl s 101 0.638755 4 Cl s
67 -0.360286 3 Cl s 68 0.328346 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162333D+02
MO Center= 9.2D-01, 1.7D-01, 2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.467273 4 Cl s 64 -1.235588 3 Cl s
98 -1.179906 4 Cl s 100 -1.112872 4 Cl s
63 0.993566 3 Cl s 65 0.937362 3 Cl s
101 0.760318 4 Cl s 66 -0.640644 3 Cl s
102 -0.356280 4 Cl s 84 0.340996 3 Cl s
center of mass
--------------
x = 0.11505730 y = -0.00545590 z = 0.00699479
moments of inertia (a.u.)
------------------
599.799182726363 -149.003316808866 -16.359454032951
-149.003316808866 1074.099485465837 31.133522511857
-16.359454032951 31.133522511857 587.706628591702
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.096732 -1.654780 -1.654780 3.212829
1 0 1 0 -0.322761 0.623218 0.623218 -1.569197
1 0 0 1 -0.367885 0.174212 0.174212 -0.716308
2 2 0 0 -41.900200 -155.624139 -155.624139 269.348078
2 1 1 0 -0.151030 -38.590465 -38.590465 77.029899
2 1 0 1 0.925728 -5.455813 -5.455813 11.837355
2 0 2 0 -40.904866 -35.382813 -35.382813 29.860761
2 0 1 1 0.987211 7.020102 7.020102 -13.052993
2 0 0 2 -40.680994 -153.704134 -153.704134 266.727275
Line search:
step= 1.00 grad=-1.6D-02 hess= 8.4D-03 energy= -1357.263138 mode=accept
new step= 1.00 predicted energy= -1357.263138
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 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.65904741 -0.55085828 0.06104641
2 C 6.0000 -0.12322072 0.43888599 0.03889584
3 Cl 17.0000 0.84349206 0.27224812 -1.47766456
4 Cl 17.0000 0.96789748 0.09901405 1.45571110
5 H 1.0000 -1.80938316 -0.96142338 -1.21596301
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 246.6378728971
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2128290476 -1.5691965949 -0.7163083052
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 280.6
Time prior to 1st pass: 280.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2631381386 -1.60D+03 1.07D-06 4.78D-10 282.0
d= 0,ls=0.0,diis 2 -1357.2631381399 -1.22D-09 6.68D-07 1.82D-10 283.4
Total DFT energy = -1357.263138139870
One electron energy = -2375.658830851734
Coulomb energy = 859.836796888067
Exchange-Corr. energy = -88.078977073313
Nuclear repulsion energy = 246.637872897110
Numeric. integr. density = 58.000003349716
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024927D+02
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024854D+02
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972955D+01
MO Center= -1.7D+00, -5.5D-01, 6.1D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654399 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.043282D+01
MO Center= -1.2D-01, 4.4D-01, 3.9D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564183 2 C s 37 0.464295 2 C s
Vector 5 Occ=2.000000D+00 E=-9.634265D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616091 3 Cl s 65 0.496348 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050289 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.627047D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616100 4 Cl s 100 0.496347 4 Cl s
99 -0.327301 4 Cl s 98 -0.121984 4 Cl s
102 0.050266 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.094547D+00
MO Center= -1.7D+00, -5.5D-01, 6.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598160 1 S s 3 0.515938 1 S s
2 -0.320413 1 S s 1 -0.119725 1 S s
5 0.046041 1 S s 49 0.027821 2 C s
Vector 8 Occ=2.000000D+00 E=-7.358834D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.044395 3 Cl pz 69 -0.661602 3 Cl px
74 0.283114 3 Cl pz 72 -0.179345 3 Cl px
70 0.068691 3 Cl py 77 0.038971 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.353235D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.040040 3 Cl px 71 0.646446 3 Cl pz
72 0.281816 3 Cl px 70 0.188684 3 Cl py
74 0.175167 3 Cl pz 73 0.051128 3 Cl py
75 0.037579 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.352818D+00
MO Center= 8.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.222672 3 Cl py 73 0.331293 3 Cl py
71 -0.158490 3 Cl pz 69 -0.123306 3 Cl px
76 0.044117 3 Cl py 74 -0.042944 3 Cl pz
72 -0.033411 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.351517D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.970307 4 Cl pz 104 0.750238 4 Cl px
109 0.263027 4 Cl pz 107 0.203371 4 Cl px
105 -0.169876 4 Cl py 108 -0.046051 4 Cl py
112 0.036209 4 Cl pz 110 0.028001 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.346051D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.976631 4 Cl px 106 -0.703805 4 Cl pz
105 0.293226 4 Cl py 107 0.264634 4 Cl px
109 -0.190709 4 Cl pz 108 0.079455 4 Cl py
110 0.035320 4 Cl px 112 -0.025436 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.345558D+00
MO Center= 9.7D-01, 9.9D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.191795 4 Cl py 108 0.322926 4 Cl py
106 0.311624 4 Cl pz 104 -0.133255 4 Cl px
109 0.084436 4 Cl pz 111 0.043002 4 Cl py
107 -0.036107 4 Cl px
Vector 14 Occ=2.000000D+00 E=-6.016213D+00
MO Center= -1.7D+00, -5.5D-01, 6.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.475986 1 S pz 10 0.380716 1 S px
11 0.361369 1 S py 9 0.254588 1 S pz
7 0.203652 1 S px 8 0.193299 1 S py
15 0.037577 1 S pz 13 0.030639 1 S px
14 0.028762 1 S py
Vector 15 Occ=2.000000D+00 E=-6.013486D+00
MO Center= -1.7D+00, -5.5D-01, 6.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.503956 1 S pz 10 0.468450 1 S px
9 -0.269765 1 S pz 7 0.250760 1 S px
11 0.170022 1 S py 8 0.091039 1 S py
15 -0.038831 1 S pz 13 0.036651 1 S px
Vector 16 Occ=2.000000D+00 E=-6.009837D+00
MO Center= -1.7D+00, -5.5D-01, 6.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.585746 1 S py 10 -0.371355 1 S px
8 0.313836 1 S py 7 -0.198946 1 S px
12 -0.147613 1 S pz 9 -0.079101 1 S pz
14 0.043649 1 S py 13 -0.027822 1 S px
Vector 17 Occ=2.000000D+00 E=-7.919607D-01
MO Center= 5.0D-01, 1.8D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.379973 3 Cl s 68 0.345109 3 Cl s
102 0.327902 4 Cl s 103 0.299036 4 Cl s
66 -0.257798 3 Cl s 41 0.239391 2 C s
101 -0.222923 4 Cl s 5 0.135676 1 S s
65 -0.127787 3 Cl s 49 -0.121263 2 C s
Vector 18 Occ=2.000000D+00 E=-7.232366D-01
MO Center= 8.1D-01, 1.9D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.460286 4 Cl s 103 0.420637 4 Cl s
67 -0.417253 3 Cl s 68 -0.382362 3 Cl s
101 -0.308574 4 Cl s 66 0.279382 3 Cl s
100 -0.153305 4 Cl s 65 0.138829 3 Cl s
99 0.077917 4 Cl s 44 0.077358 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.556998D-01
MO Center= -1.1D+00, -3.9D-01, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.564120 1 S s 6 0.361205 1 S s
4 -0.322897 1 S s 3 -0.174565 1 S s
67 -0.174318 3 Cl s 68 -0.165909 3 Cl s
102 -0.164273 4 Cl s 103 -0.156066 4 Cl s
49 -0.146882 2 C s 66 0.115565 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.652279D-01
MO Center= -1.0D-01, -3.8D-02, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.356321 2 C s 45 0.318804 2 C s
103 -0.227468 4 Cl s 68 -0.217189 3 Cl s
102 -0.201048 4 Cl s 5 -0.198570 1 S s
67 -0.184627 3 Cl s 6 -0.157363 1 S s
80 0.146929 3 Cl pz 49 -0.136969 2 C s
Vector 21 Occ=2.000000D+00 E=-3.338897D-01
MO Center= -4.6D-01, -1.4D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.239902 3 Cl pz 18 0.236768 1 S pz
134 -0.169176 5 H s 71 0.155321 3 Cl pz
68 0.147501 3 Cl s 42 -0.138554 2 C px
15 0.132515 1 S pz 6 0.127303 1 S s
17 0.127027 1 S py 78 0.121398 3 Cl px
Vector 22 Occ=2.000000D+00 E=-2.989444D-01
MO Center= 3.4D-01, 9.3D-02, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.280988 4 Cl pz 78 -0.248789 3 Cl px
106 -0.181471 4 Cl pz 44 -0.169005 2 C pz
113 0.167798 4 Cl px 69 0.156797 3 Cl px
103 0.142244 4 Cl s 118 0.141459 4 Cl pz
42 -0.134844 2 C px 81 -0.135036 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.611393D-01
MO Center= 2.8D-01, 1.8D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.335955 3 Cl py 114 0.251081 4 Cl py
70 -0.208306 3 Cl py 82 0.201036 3 Cl py
43 0.160889 2 C py 76 0.155499 3 Cl py
105 -0.155735 4 Cl py 16 -0.154656 1 S px
117 0.146584 4 Cl py 47 0.126238 2 C py
Vector 24 Occ=2.000000D+00 E=-2.491844D-01
MO Center= -2.8D-01, -1.6D-01, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.273980 1 S s 80 0.259804 3 Cl pz
18 0.239832 1 S pz 113 0.239686 4 Cl px
5 0.195020 1 S s 71 -0.163400 3 Cl pz
134 -0.162303 5 H s 83 0.154858 3 Cl pz
104 -0.149510 4 Cl px 15 0.138008 1 S pz
Vector 25 Occ=2.000000D+00 E=-2.037910D-01
MO Center= 6.3D-01, 7.5D-02, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.325495 4 Cl py 79 -0.278645 3 Cl py
113 0.257276 4 Cl px 117 0.223486 4 Cl py
105 -0.199923 4 Cl py 82 -0.193042 3 Cl py
116 0.176113 4 Cl px 70 0.170886 3 Cl py
104 -0.160632 4 Cl px 17 0.159147 1 S py
Vector 26 Occ=2.000000D+00 E=-1.939159D-01
MO Center= 2.0D-01, 3.4D-03, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.270086 3 Cl py 78 0.241350 3 Cl px
114 -0.219107 4 Cl py 82 0.191916 3 Cl py
113 0.178209 4 Cl px 18 -0.173214 1 S pz
70 -0.164971 3 Cl py 81 0.162782 3 Cl px
16 0.153074 1 S px 69 -0.150017 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.815507D-01
MO Center= 7.2D-01, 1.6D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.324461 4 Cl pz 78 0.317325 3 Cl px
80 0.279109 3 Cl pz 81 0.241113 3 Cl px
118 0.227475 4 Cl pz 113 -0.206132 4 Cl px
83 0.202480 3 Cl pz 106 -0.198448 4 Cl pz
69 -0.192954 3 Cl px 71 -0.170382 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.495750D-01
MO Center= -1.0D+00, -3.1D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.354830 1 S py 16 0.335247 1 S px
20 -0.227070 1 S py 114 0.205393 4 Cl py
19 0.204184 1 S px 14 -0.171955 1 S py
13 0.166480 1 S px 79 0.162236 3 Cl py
117 0.160445 4 Cl py 82 0.128184 3 Cl py
Vector 29 Occ=2.000000D+00 E=-2.962617D-02
MO Center= -2.4D-01, 2.8D-01, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.396720 2 C s 47 0.353959 2 C py
43 0.275446 2 C py 49 0.270634 2 C s
17 -0.256274 1 S py 41 0.221046 2 C s
20 -0.207670 1 S py 51 0.204092 2 C py
39 0.188282 2 C py 22 -0.185978 1 S s
Vector 30 Occ=0.000000D+00 E= 1.236638D-01
MO Center= -2.6D+00, -1.4D+00, -2.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.418074 2 C s 22 6.242920 1 S s
136 -4.774312 5 H s 84 2.789165 3 Cl s
25 -1.992320 1 S pz 51 1.273897 2 C py
119 1.176308 4 Cl s 23 1.017252 1 S px
52 0.895827 2 C pz 85 -0.696700 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.600644D-01
MO Center= -1.2D-01, -3.8D-01, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.917944 3 Cl s 49 -2.721343 2 C s
50 -2.333647 2 C px 22 -2.156695 1 S s
23 -2.119209 1 S px 87 1.898990 3 Cl pz
119 1.840835 4 Cl s 24 -1.529722 1 S py
85 -1.166036 3 Cl px 52 0.948045 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.655812D-01
MO Center= -3.2D-01, -4.3D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.274191 2 C s 119 -2.698107 4 Cl s
122 1.571096 4 Cl pz 136 -1.394498 5 H s
23 -1.170194 1 S px 50 1.112520 2 C px
84 -1.040426 3 Cl s 120 0.972794 4 Cl px
87 -0.578324 3 Cl pz 22 0.513572 1 S s
Vector 33 Occ=0.000000D+00 E= 1.686272D-01
MO Center= 4.0D-01, 1.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.818487 2 C s 22 -4.121018 1 S s
84 -3.837492 3 Cl s 52 -1.945558 2 C pz
87 -1.676415 3 Cl pz 23 -1.538694 1 S px
51 -1.370049 2 C py 119 1.250046 4 Cl s
85 1.193537 3 Cl px 24 -0.989548 1 S py
Vector 34 Occ=0.000000D+00 E= 1.811884D-01
MO Center= -1.3D+00, 5.6D-02, 8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.459600 2 C s 22 -5.392082 1 S s
119 -3.401043 4 Cl s 51 -1.812409 2 C py
52 1.785640 2 C pz 24 -1.316559 1 S py
120 1.279431 4 Cl px 122 1.186941 4 Cl pz
25 -1.072576 1 S pz 50 -1.008527 2 C px
Vector 35 Occ=0.000000D+00 E= 1.851212D-01
MO Center= -1.5D+00, -1.3D+00, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.140976 4 Cl s 24 -1.833657 1 S py
49 -1.539777 2 C s 25 1.309421 1 S pz
52 -1.294879 2 C pz 50 -1.258304 2 C px
20 0.962487 1 S py 51 0.882828 2 C py
122 -0.708786 4 Cl pz 23 0.659674 1 S px
Vector 36 Occ=0.000000D+00 E= 2.097470D-01
MO Center= 4.4D-01, 2.5D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.316130 2 C s 22 5.844766 1 S s
136 -2.829207 5 H s 84 2.697471 3 Cl s
25 -2.395584 1 S pz 51 1.803770 2 C py
119 1.701533 4 Cl s 52 1.031370 2 C pz
87 0.945000 3 Cl pz 19 0.776904 1 S px
Vector 37 Occ=0.000000D+00 E= 2.219619D-01
MO Center= 9.0D-01, 2.6D-05, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.173301 1 S s 49 -1.810529 2 C s
121 -1.586626 4 Cl py 86 -1.348901 3 Cl py
136 -1.291253 5 H s 51 1.250993 2 C py
25 -1.006367 1 S pz 50 0.998113 2 C px
24 0.800378 1 S py 117 0.676110 4 Cl py
Vector 38 Occ=0.000000D+00 E= 2.248678D-01
MO Center= 2.3D-01, -2.7D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.914972 2 C s 22 7.459345 1 S s
136 -2.356067 5 H s 51 2.301906 2 C py
25 -1.784675 1 S pz 119 1.687097 4 Cl s
84 1.660424 3 Cl s 23 1.476054 1 S px
85 -1.226043 3 Cl px 50 1.138609 2 C px
Vector 39 Occ=0.000000D+00 E= 2.347732D-01
MO Center= -1.5D-01, 2.0D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.156956 2 C s 22 -2.216935 1 S s
23 -1.585049 1 S px 135 1.424952 5 H s
136 -1.228926 5 H s 87 -1.001510 3 Cl pz
51 -0.945524 2 C py 86 0.807963 3 Cl py
121 -0.803842 4 Cl py 24 -0.742802 1 S py
Vector 40 Occ=0.000000D+00 E= 2.426730D-01
MO Center= -7.6D-01, -4.7D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -12.189779 2 C s 22 11.942101 1 S s
136 -5.865124 5 H s 84 4.261500 3 Cl s
51 3.450610 2 C py 25 -3.204599 1 S pz
119 2.255330 4 Cl s 52 1.766881 2 C pz
23 1.289823 1 S px 86 -1.259753 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.503153D-01
MO Center= 8.1D-01, 1.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.937599 1 S pz 120 1.890260 4 Cl px
85 -1.644174 3 Cl px 22 -1.458215 1 S s
136 1.310024 5 H s 49 1.236885 2 C s
122 -1.010408 4 Cl pz 87 -0.776647 3 Cl pz
116 -0.697861 4 Cl px 21 -0.660482 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.522252D-01
MO Center= -4.3D-01, -1.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.304268 2 C s 136 -3.391464 5 H s
84 -3.222524 3 Cl s 23 -2.632173 1 S px
50 2.116522 2 C px 25 -2.070049 1 S pz
122 1.724322 4 Cl pz 87 -1.672392 3 Cl pz
119 -1.617848 4 Cl s 45 -1.404259 2 C s
Vector 43 Occ=0.000000D+00 E= 2.724461D-01
MO Center= -3.1D-01, 1.0D+00, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 9.339095 4 Cl s 49 -7.345879 2 C s
52 -5.200308 2 C pz 50 -5.096153 2 C px
121 1.527278 4 Cl py 22 -1.402743 1 S s
120 -1.072262 4 Cl px 122 -1.076948 4 Cl pz
87 1.049714 3 Cl pz 85 0.858913 3 Cl px
Vector 44 Occ=0.000000D+00 E= 2.774504D-01
MO Center= -3.5D-01, 9.5D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.175443 3 Cl s 50 -6.171831 2 C px
22 -5.873151 1 S s 52 3.803584 2 C pz
119 1.890580 4 Cl s 24 -1.787425 1 S py
49 -1.379995 2 C s 23 -1.056776 1 S px
25 -0.801681 1 S pz 83 0.765865 3 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.887824D-01
MO Center= -4.8D-01, 4.8D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.351411 4 Cl s 52 -4.740279 2 C pz
22 -4.247679 1 S s 51 2.723857 2 C py
84 -1.848490 3 Cl s 50 -1.833196 2 C px
25 1.626438 1 S pz 86 -1.448047 3 Cl py
136 1.426858 5 H s 120 -1.231533 4 Cl px
Vector 46 Occ=0.000000D+00 E= 2.997653D-01
MO Center= -5.9D-01, -2.1D-01, -2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.764851 2 C s 84 -3.507876 3 Cl s
50 3.165393 2 C px 22 -2.245284 1 S s
119 -1.755633 4 Cl s 52 -1.619363 2 C pz
19 -1.524914 1 S px 46 -1.214121 2 C px
24 1.183857 1 S py 136 1.175848 5 H s
Vector 47 Occ=0.000000D+00 E= 3.101543D-01
MO Center= -4.0D-02, -1.8D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.048872 2 C s 84 -5.740225 3 Cl s
52 -2.557319 2 C pz 51 -2.089995 2 C py
119 -2.066965 4 Cl s 135 -1.753727 5 H s
136 1.690575 5 H s 85 1.577936 3 Cl px
25 1.527166 1 S pz 87 -1.422980 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.281516D-01
MO Center= 4.6D-01, 1.5D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -7.599817 3 Cl s 119 -7.414735 4 Cl s
22 7.271257 1 S s 50 5.887233 2 C px
49 5.617767 2 C s 122 2.289964 4 Cl pz
87 -2.240818 3 Cl pz 23 1.970566 1 S px
24 1.656186 1 S py 120 1.494648 4 Cl px
Vector 49 Occ=0.000000D+00 E= 3.350564D-01
MO Center= 2.7D-01, 2.4D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.716981 2 C s 119 -12.405103 4 Cl s
22 -8.821560 1 S s 51 -3.974943 2 C py
52 3.508422 2 C pz 122 3.180685 4 Cl pz
120 2.422828 4 Cl px 23 -1.767778 1 S px
84 1.378023 3 Cl s 136 1.189283 5 H s
Vector 50 Occ=0.000000D+00 E= 3.577786D-01
MO Center= -2.0D-01, 1.6D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 35.103955 2 C s 84 -18.186345 3 Cl s
22 -16.750290 1 S s 51 -6.261478 2 C py
52 -5.808302 2 C pz 119 -4.472509 4 Cl s
87 -3.977543 3 Cl pz 136 3.616020 5 H s
85 3.050109 3 Cl px 23 -2.892991 1 S px
Vector 51 Occ=0.000000D+00 E= 4.786040D-01
MO Center= -2.0D+00, -6.1D-01, 6.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.666601 2 C s 21 2.638672 1 S pz
25 -2.484201 1 S pz 22 2.325086 1 S s
84 1.413158 3 Cl s 19 -1.311547 1 S px
136 -1.207508 5 H s 23 1.009859 1 S px
18 -0.718193 1 S pz 6 -0.691278 1 S s
Vector 52 Occ=0.000000D+00 E= 4.922484D-01
MO Center= -1.6D+00, -5.3D-01, -3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.758122 2 C s 22 -7.617096 1 S s
84 -4.154892 3 Cl s 19 -2.597345 1 S px
25 2.500121 1 S pz 136 2.362948 5 H s
51 -1.969587 2 C py 52 -1.798184 2 C pz
50 -1.295113 2 C px 135 1.299953 5 H s
Vector 53 Occ=0.000000D+00 E= 4.966337D-01
MO Center= -1.6D+00, -6.7D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.988682 2 C s 22 -3.550231 1 S s
20 -2.700304 1 S py 84 -1.709440 3 Cl s
24 1.474310 1 S py 136 0.999049 5 H s
51 -0.947953 2 C py 23 -0.922496 1 S px
17 0.917437 1 S py 52 -0.872238 2 C pz
Vector 54 Occ=0.000000D+00 E= 5.186758D-01
MO Center= -3.0D-01, -2.9D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.607440 2 C s 119 -2.184463 4 Cl s
22 -1.813908 1 S s 135 -1.494869 5 H s
19 -1.386770 1 S px 136 1.310261 5 H s
51 -1.103186 2 C py 120 0.951593 4 Cl px
122 0.931844 4 Cl pz 116 -0.796438 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.601787D-01
MO Center= -8.1D-01, -2.9D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.297400 1 S s 49 -2.277726 2 C s
119 1.838485 4 Cl s 84 -1.279051 3 Cl s
52 -1.237504 2 C pz 135 -1.088760 5 H s
83 0.736832 3 Cl pz 120 -0.708962 4 Cl px
21 -0.678970 1 S pz 48 0.664221 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.851434D-01
MO Center= -1.7D-01, -2.5D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.146724 2 C s 84 -2.595497 3 Cl s
22 -2.274139 1 S s 135 2.247308 5 H s
52 -1.904340 2 C pz 21 1.278563 1 S pz
45 1.284587 2 C s 81 1.207079 3 Cl px
83 -1.149067 3 Cl pz 116 0.862186 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.950994D-01
MO Center= -8.2D-02, -2.4D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.275344 5 H s 21 1.752023 1 S pz
136 -1.586892 5 H s 19 1.556224 1 S px
45 -1.481044 2 C s 22 1.388146 1 S s
20 1.114558 1 S py 49 -1.056249 2 C s
119 1.053078 4 Cl s 118 -0.971193 4 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.087706D-01
MO Center= 2.6D-01, 1.3D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.708325 4 Cl s 52 -2.417466 2 C pz
84 -2.060403 3 Cl s 22 -1.681713 1 S s
118 -1.635842 4 Cl pz 83 -1.240195 3 Cl pz
136 0.988261 5 H s 50 -0.845296 2 C px
85 0.672884 3 Cl px 25 0.665786 1 S pz
Vector 59 Occ=0.000000D+00 E= 6.152891D-01
MO Center= -1.5D-01, 4.3D-02, -7.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.389405 2 C s 84 -3.652115 3 Cl s
119 -2.823625 4 Cl s 50 2.230210 2 C px
83 -1.100102 3 Cl pz 82 1.046431 3 Cl py
22 -0.914496 1 S s 51 -0.803717 2 C py
122 0.801976 4 Cl pz 86 -0.725531 3 Cl py
Vector 60 Occ=0.000000D+00 E= 6.331147D-01
MO Center= 8.2D-01, 1.9D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.571244 1 S s 50 1.603797 2 C px
46 -1.554277 2 C px 83 1.392918 3 Cl pz
118 -1.349198 4 Cl pz 136 -1.198390 5 H s
49 -1.177770 2 C s 122 0.873566 4 Cl pz
25 -0.844508 1 S pz 87 -0.805492 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.392107D-01
MO Center= 9.0D-01, 2.2D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.410724 4 Cl py 49 1.369736 2 C s
82 -1.370442 3 Cl py 84 -1.267186 3 Cl s
83 -0.928845 3 Cl pz 119 -0.916722 4 Cl s
86 0.894971 3 Cl py 121 0.858062 4 Cl py
136 0.850447 5 H s 114 0.647469 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.436508D-01
MO Center= 8.7D-01, 1.3D-01, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.527087 2 C s 22 -1.469645 1 S s
117 1.335782 4 Cl py 119 -1.228173 4 Cl s
121 -0.989102 4 Cl py 116 0.941206 4 Cl px
81 -0.839933 3 Cl px 85 0.786580 3 Cl px
136 0.737408 5 H s 84 -0.715684 3 Cl s
Vector 63 Occ=0.000000D+00 E= 6.576144D-01
MO Center= 1.1D+00, 1.1D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.818687 2 C s 116 -1.502397 4 Cl px
81 1.277055 3 Cl px 48 -1.193072 2 C pz
84 -1.052862 3 Cl s 120 1.054338 4 Cl px
82 -1.037714 3 Cl py 117 1.035943 4 Cl py
22 -1.021662 1 S s 85 -0.750737 3 Cl px
Vector 64 Occ=0.000000D+00 E= 6.684991D-01
MO Center= 4.3D-01, 2.0D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.421220 2 C s 22 -2.977356 1 S s
119 -2.453141 4 Cl s 84 -2.300224 3 Cl s
51 -1.806658 2 C py 46 1.332320 2 C px
81 1.022091 3 Cl px 116 0.861137 4 Cl px
50 -0.727159 2 C px 23 -0.697894 1 S px
Vector 65 Occ=0.000000D+00 E= 6.830884D-01
MO Center= 3.1D-01, 1.8D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.742204 2 C s 48 1.521810 2 C pz
119 -1.511082 4 Cl s 84 -0.817878 3 Cl s
52 -0.707899 2 C pz 118 0.688469 4 Cl pz
116 0.645477 4 Cl px 51 -0.596447 2 C py
83 0.584960 3 Cl pz 22 -0.574135 1 S s
Vector 66 Occ=0.000000D+00 E= 7.011765D-01
MO Center= 8.6D-02, 1.0D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.684620 2 C s 22 -4.332543 1 S s
84 -3.102041 3 Cl s 119 -2.989372 4 Cl s
51 -2.509675 2 C py 45 -1.465784 2 C s
136 1.232639 5 H s 50 0.858836 2 C px
23 -0.841331 1 S px 25 0.844034 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.234672D-01
MO Center= 3.5D-01, 1.3D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.474389 2 C s 22 -3.278310 1 S s
84 -3.292261 3 Cl s 119 -2.988843 4 Cl s
136 1.742210 5 H s 25 1.160638 1 S pz
51 -1.040885 2 C py 50 0.946550 2 C px
45 0.897566 2 C s 19 -0.829190 1 S px
Vector 68 Occ=0.000000D+00 E= 7.374362D-01
MO Center= 7.6D-01, 1.1D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.693836 2 C s 84 -2.132816 3 Cl s
22 -1.603963 1 S s 119 -0.831744 4 Cl s
51 -0.737969 2 C py 136 0.738425 5 H s
21 -0.625190 1 S pz 48 -0.560614 2 C pz
25 0.541917 1 S pz 83 -0.504605 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.451568D-01
MO Center= 2.7D-01, 5.6D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.927903 4 Cl s 49 2.809081 2 C s
22 2.244582 1 S s 84 -1.410701 3 Cl s
50 1.286574 2 C px 19 1.171252 1 S px
136 -1.114050 5 H s 46 0.904208 2 C px
135 0.800101 5 H s 21 0.727236 1 S pz
Vector 70 Occ=0.000000D+00 E= 7.528539D-01
MO Center= 5.3D-01, 1.8D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.532817 3 Cl s 48 1.370668 2 C pz
119 -1.317936 4 Cl s 49 -0.851883 2 C s
52 0.763749 2 C pz 83 0.751776 3 Cl pz
81 -0.632445 3 Cl px 82 -0.626909 3 Cl py
87 0.570756 3 Cl pz 116 0.510478 4 Cl px
Vector 71 Occ=0.000000D+00 E= 7.950178D-01
MO Center= -1.2D+00, -5.0D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.984819 2 C s 84 -4.093977 3 Cl s
6 -3.115986 1 S s 135 1.723653 5 H s
119 -1.704182 4 Cl s 50 1.299189 2 C px
5 1.279141 1 S s 136 -1.229893 5 H s
87 -1.089205 3 Cl pz 51 -0.992831 2 C py
Vector 72 Occ=0.000000D+00 E= 8.437417D-01
MO Center= 1.0D-01, -2.4D-02, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.746321 4 Cl s 84 -1.506676 3 Cl s
48 -1.239575 2 C pz 21 0.994639 1 S pz
83 -0.958727 3 Cl pz 118 -0.816949 4 Cl pz
120 -0.719418 4 Cl px 85 0.712798 3 Cl px
52 -0.675930 2 C pz 25 -0.627802 1 S pz
Vector 73 Occ=0.000000D+00 E= 8.997498D-01
MO Center= 4.7D-01, 1.7D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.248805 4 Cl s 49 2.161800 2 C s
84 1.341862 3 Cl s 22 -0.964433 1 S s
52 0.829268 2 C pz 116 0.832417 4 Cl px
48 0.784053 2 C pz 122 0.725367 4 Cl pz
81 -0.680463 3 Cl px 47 -0.547772 2 C py
Vector 74 Occ=0.000000D+00 E= 9.132544D-01
MO Center= -3.1D-01, 8.0D-01, 1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.599790 2 C s 22 -5.808395 1 S s
84 -4.175158 3 Cl s 119 -1.915489 4 Cl s
47 -1.748179 2 C py 23 -1.353632 1 S px
51 -1.168123 2 C py 45 -1.089778 2 C s
24 -1.079511 1 S py 87 -0.928437 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.279864D-01
MO Center= 1.5D-01, 8.9D-02, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.291459 1 S s 46 2.142322 2 C px
119 -1.592387 4 Cl s 45 1.261882 2 C s
136 1.052671 5 H s 84 -1.023594 3 Cl s
25 0.792342 1 S pz 118 0.791834 4 Cl pz
23 0.770547 1 S px 21 -0.756966 1 S pz
Vector 76 Occ=0.000000D+00 E= 9.452424D-01
MO Center= -1.1D+00, -3.9D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.573934 2 C s 6 2.398875 1 S s
119 2.100436 4 Cl s 134 -1.601522 5 H s
22 -1.309377 1 S s 5 -1.160517 1 S s
25 1.118097 1 S pz 21 -0.983356 1 S pz
33 0.750886 1 S d 0 135 0.717821 5 H s
Vector 77 Occ=0.000000D+00 E= 9.899184D-01
MO Center= -1.1D-01, 1.6D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.218217 2 C s 84 -4.693215 3 Cl s
6 -3.630209 1 S s 119 -3.394066 4 Cl s
46 -2.387233 2 C px 50 2.023464 2 C px
45 1.444243 2 C s 47 -1.300032 2 C py
22 -1.232985 1 S s 51 -1.125409 2 C py
Vector 78 Occ=0.000000D+00 E= 1.001927D+00
MO Center= -4.0D-01, 1.2D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.354722 4 Cl s 52 2.257750 2 C pz
84 2.153347 3 Cl s 48 -2.038649 2 C pz
103 1.357531 4 Cl s 22 1.090705 1 S s
68 -0.986417 3 Cl s 25 -0.846091 1 S pz
85 -0.696035 3 Cl px 136 -0.684471 5 H s
Vector 79 Occ=0.000000D+00 E= 1.023641D+00
MO Center= -1.0D+00, -1.3D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.173030 2 C s 22 -3.980999 1 S s
6 -2.327606 1 S s 51 -1.856273 2 C py
50 -1.777856 2 C px 5 1.415118 1 S s
46 1.282470 2 C px 68 -0.953448 3 Cl s
119 -0.950925 4 Cl s 19 -0.931248 1 S px
Vector 80 Occ=0.000000D+00 E= 1.039893D+00
MO Center= -1.1D+00, -4.1D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.454605 2 C s 84 -3.085110 3 Cl s
22 -2.321909 1 S s 52 -1.835643 2 C pz
48 1.736874 2 C pz 68 0.917187 3 Cl s
51 -0.892866 2 C py 25 0.874408 1 S pz
141 -0.860961 5 H py 136 0.762028 5 H s
Vector 81 Occ=0.000000D+00 E= 1.076401D+00
MO Center= -1.3D+00, -5.9D-01, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.707320 2 C s 84 -4.701349 3 Cl s
22 -3.457107 1 S s 6 -1.961888 1 S s
51 -1.544927 2 C py 52 -1.305172 2 C pz
19 -1.191155 1 S px 87 -1.040211 3 Cl pz
140 0.940036 5 H px 5 0.853030 1 S s
Vector 82 Occ=0.000000D+00 E= 1.147459D+00
MO Center= -1.6D-01, -2.0D-01, 8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.945758 2 C s 49 -3.347006 2 C s
22 3.315218 1 S s 6 -2.971243 1 S s
47 -1.765061 2 C py 41 -1.742470 2 C s
23 1.539934 1 S px 19 -1.280558 1 S px
51 0.990447 2 C py 5 0.959953 1 S s
Vector 83 Occ=0.000000D+00 E= 1.258013D+00
MO Center= 8.3D-02, 1.5D-01, -1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.447812 1 S s 119 -1.650121 4 Cl s
103 1.397006 4 Cl s 68 1.262383 3 Cl s
102 -1.203869 4 Cl s 67 -1.182293 3 Cl s
50 1.004241 2 C px 84 -0.897360 3 Cl s
23 0.856030 1 S px 45 0.781137 2 C s
Vector 84 Occ=0.000000D+00 E= 1.298217D+00
MO Center= 2.1D-01, 1.2D-01, 6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.202111 3 Cl s 119 -1.881429 4 Cl s
102 -1.288579 4 Cl s 103 1.194736 4 Cl s
67 1.102112 3 Cl s 68 -1.064972 3 Cl s
59 -0.959482 2 C d -1 52 0.892126 2 C pz
87 0.831080 3 Cl pz 49 -0.793743 2 C s
Vector 85 Occ=0.000000D+00 E= 1.339939D+00
MO Center= 3.4D-02, 2.2D-01, -4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.585600 2 C px 45 -1.295549 2 C s
6 1.183532 1 S s 22 -0.954586 1 S s
58 -0.887803 2 C d -2 119 0.852914 4 Cl s
50 -0.808070 2 C px 62 0.707974 2 C d 2
47 0.629885 2 C py 60 -0.630779 2 C d 0
Vector 86 Occ=0.000000D+00 E= 1.364325D+00
MO Center= 2.7D-01, 2.1D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.875952 3 Cl s 68 -2.516622 3 Cl s
119 -2.152682 4 Cl s 103 1.990907 4 Cl s
67 1.610528 3 Cl s 48 -1.586986 2 C pz
52 1.587120 2 C pz 102 -1.260023 4 Cl s
87 0.990673 3 Cl pz 59 0.844234 2 C d -1
Vector 87 Occ=0.000000D+00 E= 1.455842D+00
MO Center= 1.1D-01, 3.8D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.960404 2 C s 6 -3.388066 1 S s
49 -2.954606 2 C s 103 -1.959828 4 Cl s
41 -1.574611 2 C s 16 -1.564995 1 S px
47 -1.563550 2 C py 46 -1.494422 2 C px
119 1.428924 4 Cl s 68 -1.314965 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.477415D+00
MO Center= -4.1D-01, -1.5D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.265542 1 S s 46 3.189013 2 C px
103 -2.967208 4 Cl s 45 2.729783 2 C s
49 -2.740710 2 C s 68 -2.709946 3 Cl s
84 2.166531 3 Cl s 119 1.814960 4 Cl s
50 -1.758036 2 C px 142 -1.572776 5 H pz
Vector 89 Occ=0.000000D+00 E= 1.520212D+00
MO Center= -1.8D-01, 2.2D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.239567 3 Cl s 48 3.426706 2 C pz
61 -1.935074 2 C d 1 103 -1.667223 4 Cl s
84 -1.647099 3 Cl s 45 -1.448130 2 C s
83 1.437488 3 Cl pz 67 -1.231702 3 Cl s
52 -1.173426 2 C pz 80 1.068859 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 1.536555D+00
MO Center= -7.6D-01, -2.3D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.526242 4 Cl s 46 -2.024882 2 C px
142 -1.989261 5 H pz 134 -1.973273 5 H s
18 -1.861547 1 S pz 135 -1.838688 5 H s
6 1.788814 1 S s 45 -1.748013 2 C s
48 -1.717213 2 C pz 119 -1.535022 4 Cl s
Vector 91 Occ=0.000000D+00 E= 1.896247D+00
MO Center= -1.6D+00, -5.2D-01, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.810938 1 S py 14 -1.551725 1 S py
20 -1.069840 1 S py 16 -0.981102 1 S px
13 0.883285 1 S px 19 0.666986 1 S px
23 -0.468861 1 S px 24 0.467546 1 S py
22 -0.403694 1 S s 119 0.385745 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.994187D+00
MO Center= -1.6D+00, -5.0D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.158115 1 S pz 6 -2.002706 1 S s
15 -1.814030 1 S pz 49 1.645034 2 C s
134 1.557291 5 H s 21 -1.150560 1 S pz
45 1.071567 2 C s 142 0.782022 5 H pz
25 0.738263 1 S pz 119 -0.721218 4 Cl s
Vector 93 Occ=0.000000D+00 E= 2.135312D+00
MO Center= -1.5D+00, -4.8D-01, 1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.447797 1 S s 16 -2.802901 1 S px
49 -2.650869 2 C s 45 2.160653 2 C s
6 -1.969184 1 S s 17 -1.881039 1 S py
46 -1.599100 2 C px 13 1.542722 1 S px
50 1.255697 2 C px 136 -1.139059 5 H s
Vector 94 Occ=0.000000D+00 E= 2.391880D+00
MO Center= -1.3D+00, -4.3D-01, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.444899 2 C s 119 -1.047703 4 Cl s
28 -0.592235 1 S d 0 29 0.550822 1 S d 1
33 0.531278 1 S d 0 27 0.505502 1 S d -1
79 -0.469324 3 Cl py 76 0.462632 3 Cl py
34 -0.438018 1 S d 1 26 -0.358362 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.403105D+00
MO Center= -1.3D+00, -4.3D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.869503 1 S s 27 -0.732939 1 S d -1
32 0.657537 1 S d -1 134 -0.644882 5 H s
114 -0.557555 4 Cl py 33 0.547881 1 S d 0
111 0.545042 4 Cl py 28 -0.535929 1 S d 0
21 -0.482092 1 S pz 45 -0.430833 2 C s
Vector 96 Occ=0.000000D+00 E= 2.428850D+00
MO Center= -9.5D-01, -3.6D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.188030 2 C s 30 0.848018 1 S d 2
84 -0.823002 3 Cl s 119 -0.750903 4 Cl s
22 -0.730061 1 S s 35 -0.675919 1 S d 2
114 -0.640078 4 Cl py 111 0.632236 4 Cl py
113 -0.585059 4 Cl px 110 0.574756 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.466299D+00
MO Center= 1.1D-01, 4.4D-03, -6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.151891 3 Cl px 75 1.086951 3 Cl px
79 -0.908957 3 Cl py 76 0.862171 3 Cl py
49 0.835577 2 C s 81 0.786382 3 Cl px
115 -0.566592 4 Cl pz 82 0.554627 3 Cl py
112 0.518782 4 Cl pz 80 -0.515677 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.469588D+00
MO Center= 5.8D-01, 1.2D-01, -5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.396529 3 Cl py 76 1.312596 3 Cl py
82 0.817807 3 Cl py 78 0.687443 3 Cl px
75 -0.662557 3 Cl px 115 0.662395 4 Cl pz
113 -0.624041 4 Cl px 110 0.603186 4 Cl px
112 -0.590613 4 Cl pz 80 0.587488 3 Cl pz
Vector 99 Occ=0.000000D+00 E= 2.480920D+00
MO Center= 1.2D-01, -4.8D-02, 6.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.540807 4 Cl py 111 1.445230 4 Cl py
117 0.863909 4 Cl py 105 -0.572759 4 Cl py
79 -0.544848 3 Cl py 76 0.507533 3 Cl py
30 -0.441276 1 S d 2 121 -0.405665 4 Cl py
35 0.388789 1 S d 2 26 0.323028 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.524573D+00
MO Center= 5.0D-01, -5.3D-04, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.657768 2 C s 115 1.149276 4 Cl pz
112 -1.027590 4 Cl pz 78 -1.003086 3 Cl px
22 -0.988202 1 S s 134 -0.918572 5 H s
84 -0.884106 3 Cl s 75 0.860724 3 Cl px
113 -0.802696 4 Cl px 110 0.750125 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.533563D+00
MO Center= 3.4D-01, -1.9D-02, -1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.202661 3 Cl pz 77 -1.030308 3 Cl pz
113 0.862757 4 Cl px 49 0.824541 2 C s
84 -0.823385 3 Cl s 22 -0.801981 1 S s
114 -0.757745 4 Cl py 110 -0.727711 4 Cl px
111 0.662677 4 Cl py 83 -0.618512 3 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.579637D+00
MO Center= -4.1D-01, -1.6D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.238268 5 H s 46 1.173126 2 C px
45 -1.137945 2 C s 49 1.102288 2 C s
16 1.068631 1 S px 33 -0.958711 1 S d 0
17 0.945570 1 S py 22 -0.828909 1 S s
31 0.799820 1 S d -2 6 0.743588 1 S s
Vector 103 Occ=0.000000D+00 E= 2.584881D+00
MO Center= 8.9D-01, 2.1D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.911006 1 S s 50 0.652559 2 C px
113 0.559417 4 Cl px 6 -0.550270 1 S s
119 -0.552591 4 Cl s 84 -0.497992 3 Cl s
110 -0.479996 4 Cl px 45 0.468025 2 C s
92 -0.460900 3 Cl d 2 88 0.446248 3 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.611110D+00
MO Center= 8.0D-01, 1.8D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.839581 3 Cl s 49 -0.659222 2 C s
52 0.653234 2 C pz 88 0.635574 3 Cl d -2
123 -0.498045 4 Cl d -2 22 0.475892 1 S s
89 0.462847 3 Cl d -1 134 0.455290 5 H s
124 0.446172 4 Cl d -1 93 -0.416877 3 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.614362D+00
MO Center= 8.1D-01, 1.5D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.054650 3 Cl s 52 0.832755 2 C pz
119 -0.831579 4 Cl s 49 -0.784752 2 C s
22 0.743021 1 S s 115 -0.650924 4 Cl pz
127 0.618346 4 Cl d 2 92 -0.607897 3 Cl d 2
113 -0.511914 4 Cl px 112 0.482800 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.625854D+00
MO Center= 6.6D-01, 9.7D-02, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.469682 2 C s 119 -1.643236 4 Cl s
22 -1.617608 1 S s 84 -1.071288 3 Cl s
115 -0.866511 4 Cl pz 51 -0.706296 2 C py
112 0.685961 4 Cl pz 136 0.682904 5 H s
78 0.574804 3 Cl px 19 -0.503557 1 S px
Vector 107 Occ=0.000000D+00 E= 2.653289D+00
MO Center= 9.9D-02, 5.7D-03, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.625845 3 Cl s 49 1.574584 2 C s
48 1.093575 2 C pz 52 -0.972599 2 C pz
78 -0.893717 3 Cl px 80 0.861206 3 Cl pz
68 0.732754 3 Cl s 113 0.719847 4 Cl px
22 -0.698846 1 S s 75 0.681527 3 Cl px
Vector 108 Occ=0.000000D+00 E= 2.679154D+00
MO Center= 2.9D-01, -1.2D-03, 9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.823494 2 C s 84 -1.796017 3 Cl s
119 -1.614207 4 Cl s 45 -1.211766 2 C s
134 1.168720 5 H s 16 0.934749 1 S px
50 0.876160 2 C px 80 0.788578 3 Cl pz
17 0.752091 1 S py 18 0.734745 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.699276D+00
MO Center= 8.5D-01, 1.9D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.575276 3 Cl d -1 123 0.533551 4 Cl d -2
124 0.479876 4 Cl d -1 94 -0.471509 3 Cl d -1
128 -0.427971 4 Cl d -2 49 -0.402742 2 C s
129 -0.394335 4 Cl d -1 88 -0.386197 3 Cl d -2
22 0.370113 1 S s 127 0.358682 4 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.744044D+00
MO Center= 6.6D-01, 1.1D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.002820 2 C s 22 -1.652189 1 S s
134 -0.924029 5 H s 84 -0.832249 3 Cl s
119 -0.682061 4 Cl s 89 -0.561307 3 Cl d -1
47 -0.541082 2 C py 46 0.522887 2 C px
94 0.499828 3 Cl d -1 51 -0.465147 2 C py
Vector 111 Occ=0.000000D+00 E= 2.778274D+00
MO Center= 4.7D-01, 1.1D-01, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.051540 2 C s 134 -1.412236 5 H s
84 -1.316006 3 Cl s 46 -1.211895 2 C px
119 -0.890277 4 Cl s 50 0.769379 2 C px
16 -0.666844 1 S px 135 0.643398 5 H s
133 0.586798 5 H s 18 -0.547988 1 S pz
Vector 112 Occ=0.000000D+00 E= 2.786870D+00
MO Center= 8.2D-01, 1.8D-01, -7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.906621 3 Cl s 119 -0.875930 4 Cl s
52 0.798859 2 C pz 48 -0.770716 2 C pz
90 -0.741830 3 Cl d 0 125 0.724725 4 Cl d 0
95 0.649862 3 Cl d 0 130 -0.611596 4 Cl d 0
18 0.486495 1 S pz 118 0.478713 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.814840D+00
MO Center= -9.2D-01, -4.7D-01, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.025797 5 H s 6 -2.697429 1 S s
49 2.162978 2 C s 18 1.343919 1 S pz
133 -1.308886 5 H s 84 -1.248244 3 Cl s
46 -1.188086 2 C px 142 0.938403 5 H pz
47 -0.836968 2 C py 45 0.808383 2 C s
Vector 114 Occ=0.000000D+00 E= 2.842658D+00
MO Center= 3.6D-01, 2.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.020837 2 C pz 68 1.400721 3 Cl s
103 -1.321957 4 Cl s 134 1.106308 5 H s
80 0.735881 3 Cl pz 61 -0.687687 2 C d 1
6 -0.646210 1 S s 115 0.640425 4 Cl pz
96 0.633126 3 Cl d 1 131 0.612862 4 Cl d 1
Vector 115 Occ=0.000000D+00 E= 2.935639D+00
MO Center= 2.1D-01, 3.2D-01, -5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.586443 2 C s 49 1.513256 2 C s
68 -1.295966 3 Cl s 47 -1.151015 2 C py
103 -1.133898 4 Cl s 46 0.999416 2 C px
22 -0.902001 1 S s 43 0.879817 2 C py
39 -0.782404 2 C py 6 -0.767561 1 S s
Vector 116 Occ=0.000000D+00 E= 3.148275D+00
MO Center= -9.2D-02, 2.8D-01, 8.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.063101 2 C s 6 -1.991364 1 S s
49 -1.604759 2 C s 43 -1.477128 2 C py
16 -1.352213 1 S px 103 -1.353997 4 Cl s
68 -1.270204 3 Cl s 22 1.148143 1 S s
39 1.028262 2 C py 115 0.892481 4 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.401250D+00
MO Center= -5.7D-02, 3.2D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.911674 2 C px 103 -1.778326 4 Cl s
49 -1.313795 2 C s 115 1.268330 4 Cl pz
38 -1.192439 2 C px 45 1.161797 2 C s
16 1.008458 1 S px 46 0.983928 2 C px
68 -0.932231 3 Cl s 60 0.851083 2 C d 0
Vector 118 Occ=0.000000D+00 E= 3.441039D+00
MO Center= 2.7D-02, 3.7D-01, -7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.090483 3 Cl s 44 1.869872 2 C pz
80 1.477033 3 Cl pz 103 -1.266177 4 Cl s
61 -1.245635 2 C d 1 40 -1.182920 2 C pz
48 1.144861 2 C pz 78 -1.017565 3 Cl px
115 0.804264 4 Cl pz 113 0.792997 4 Cl px
Vector 119 Occ=0.000000D+00 E= 3.602935D+00
MO Center= -7.1D-02, 3.9D-01, 3.3D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.016174 2 C s 22 -1.324556 1 S s
84 -1.057855 3 Cl s 57 -0.889368 2 C d 2
119 -0.873841 4 Cl s 45 -0.779133 2 C s
51 -0.627376 2 C py 62 0.525645 2 C d 2
55 -0.477135 2 C d 0 53 -0.463309 2 C d -2
Vector 120 Occ=0.000000D+00 E= 3.641429D+00
MO Center= -2.2D-01, 3.4D-01, -3.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.273331 2 C pz 54 1.100380 2 C d -1
68 1.032903 3 Cl s 59 -1.014109 2 C d -1
103 -0.886834 4 Cl s 18 -0.688121 1 S pz
49 -0.500070 2 C s 80 0.486826 3 Cl pz
6 0.458352 1 S s 78 -0.457941 3 Cl px
Vector 121 Occ=0.000000D+00 E= 3.661934D+00
MO Center= -9.7D-02, 4.2D-01, 3.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.283785 2 C s 46 1.173442 2 C px
6 0.988801 1 S s 84 0.826041 3 Cl s
68 -0.777861 3 Cl s 58 -0.766597 2 C d -2
57 -0.731637 2 C d 2 53 0.704889 2 C d -2
62 0.684276 2 C d 2 16 0.621931 1 S px
Vector 122 Occ=0.000000D+00 E= 3.723742D+00
MO Center= -1.0D-01, 4.4D-01, 2.0D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.182377 1 S s 46 1.037345 2 C px
55 -0.896238 2 C d 0 60 0.857171 2 C d 0
58 -0.811097 2 C d -2 53 0.782204 2 C d -2
45 -0.678899 2 C s 16 0.524752 1 S px
22 -0.412841 1 S s 47 0.409320 2 C py
Vector 123 Occ=0.000000D+00 E= 3.761011D+00
MO Center= -3.2D-02, 4.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.138636 2 C d 1 61 -0.831884 2 C d 1
44 -0.534573 2 C pz 18 0.354265 1 S pz
77 0.308266 3 Cl pz 6 -0.297260 1 S s
67 0.275822 3 Cl s 48 0.244175 2 C pz
112 0.238201 4 Cl pz 96 -0.233764 3 Cl d 1
Vector 124 Occ=0.000000D+00 E= 3.914066D+00
MO Center= -1.8D+00, -9.6D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.066900 5 H py 141 -0.684611 5 H py
137 -0.569948 5 H px 119 0.566081 4 Cl s
84 -0.486451 3 Cl s 140 0.385104 5 H px
52 -0.376774 2 C pz 139 -0.301980 5 H pz
20 0.235393 1 S py 142 0.227795 5 H pz
Vector 125 Occ=0.000000D+00 E= 3.976184D+00
MO Center= -1.7D+00, -9.1D-01, -1.2D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.990021 1 S s 22 -0.916371 1 S s
137 -0.889210 5 H px 139 0.832083 5 H pz
142 -0.832311 5 H pz 135 -0.587610 5 H s
140 0.563255 5 H px 136 0.536621 5 H s
18 -0.488228 1 S pz 49 0.431080 2 C s
Vector 126 Occ=0.000000D+00 E= 4.054155D+00
MO Center= -1.7D+00, -9.1D-01, -1.2D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.559644 1 S s 49 -1.477580 2 C s
84 1.198038 3 Cl s 135 -1.127590 5 H s
142 -1.069454 5 H pz 139 0.937505 5 H pz
137 0.636853 5 H px 138 0.593217 5 H py
18 -0.563179 1 S pz 141 -0.562994 5 H py
Vector 127 Occ=0.000000D+00 E= 8.235684D+00
MO Center= -1.6D+00, -5.5D-01, 4.2D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.002889 1 S s 3 -2.558210 1 S s
49 -2.027160 2 C s 5 -1.857303 1 S s
6 1.039888 1 S s 84 0.808965 3 Cl s
119 0.573355 4 Cl s 51 0.516028 2 C py
2 0.456535 1 S s 134 0.394157 5 H s
Vector 128 Occ=0.000000D+00 E= 1.009797D+01
MO Center= 9.0D-01, 1.9D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.412961 3 Cl s 101 2.064743 4 Cl s
65 -2.033299 3 Cl s 100 -1.740517 4 Cl s
67 -1.558451 3 Cl s 68 1.432942 3 Cl s
102 -1.334882 4 Cl s 103 1.234874 4 Cl s
84 -1.121381 3 Cl s 45 -0.987760 2 C s
Vector 129 Occ=0.000000D+00 E= 1.013041D+01
MO Center= 9.2D-01, 1.8D-01, 2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.417441 4 Cl s 66 -2.070972 3 Cl s
100 -2.035058 4 Cl s 65 1.742823 3 Cl s
102 -1.542164 4 Cl s 84 1.462215 3 Cl s
67 1.317881 3 Cl s 103 1.298552 4 Cl s
119 -1.289549 4 Cl s 68 -1.089148 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767494D+01
MO Center= -1.7D+00, -5.5D-01, 6.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.182453 1 S py 8 -1.041898 1 S py
14 -0.814901 1 S py 10 -0.664936 1 S px
7 0.585961 1 S px 17 0.520084 1 S py
13 0.456461 1 S px 20 -0.286994 1 S py
16 -0.278074 1 S px 12 -0.231125 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.779983D+01
MO Center= -1.7D+00, -5.5D-01, 6.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.343245 1 S pz 9 -1.173420 1 S pz
15 -0.982969 1 S pz 18 0.873268 1 S pz
49 0.650974 2 C s 6 -0.494123 1 S s
10 -0.351502 1 S px 134 0.335247 5 H s
21 -0.313953 1 S pz 7 0.306823 1 S px
Vector 132 Occ=0.000000D+00 E= 1.795596D+01
MO Center= -1.7D+00, -5.5D-01, 6.2D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.182025 1 S px 7 -1.020053 1 S px
22 -1.005484 1 S s 16 0.979126 1 S px
13 -0.943279 1 S px 45 -0.815174 2 C s
49 0.819108 2 C s 6 0.716548 1 S s
11 0.718545 1 S py 8 -0.620057 1 S py
Vector 133 Occ=0.000000D+00 E= 2.366155D+01
MO Center= -1.2D-01, 4.3D-01, 3.9D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.178824 2 C s 36 2.024199 2 C s
49 1.563862 2 C s 45 -0.819551 2 C s
22 -0.791022 1 S s 41 0.572116 2 C s
84 -0.403470 3 Cl s 119 -0.343800 4 Cl s
51 -0.282706 2 C py 23 -0.261272 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611785D+01
MO Center= 8.8D-01, 2.3D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.412280 3 Cl py 70 2.387562 3 Cl py
76 -1.694208 3 Cl py 72 -1.268850 3 Cl px
69 -1.255853 3 Cl px 107 1.234582 4 Cl px
104 1.221872 4 Cl px 109 -1.205789 4 Cl pz
106 -1.193184 4 Cl pz 74 -1.052413 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.612466D+01
MO Center= 9.4D-01, 1.5D-01, 6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.782401 4 Cl py 105 2.753889 4 Cl py
111 -1.953977 4 Cl py 73 1.698455 3 Cl py
70 1.681143 3 Cl py 76 -1.193028 3 Cl py
114 1.017833 4 Cl py 109 0.749956 4 Cl pz
106 0.742197 4 Cl pz 72 0.643151 3 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621904D+01
MO Center= 9.1D-01, 1.7D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.906971 4 Cl py 105 -1.889130 4 Cl py
73 1.774225 3 Cl py 70 1.757748 3 Cl py
107 -1.355928 4 Cl px 104 -1.343089 4 Cl px
111 1.349736 4 Cl py 76 -1.256545 3 Cl py
109 1.091347 4 Cl pz 106 1.081132 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.629626D+01
MO Center= 9.1D-01, 2.0D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.328682 3 Cl px 69 2.308669 3 Cl px
107 2.055412 4 Cl px 104 2.037623 4 Cl px
75 -1.657975 3 Cl px 110 -1.462580 4 Cl px
109 -1.073759 4 Cl pz 106 -1.064581 4 Cl pz
74 1.055436 3 Cl pz 71 1.046458 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.707817D+01
MO Center= 9.0D-01, 1.8D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.946995 4 Cl pz 109 1.949281 4 Cl pz
104 1.832233 4 Cl px 107 1.834490 4 Cl px
71 1.723195 3 Cl pz 74 1.724954 3 Cl pz
69 -1.514838 3 Cl px 72 -1.516544 3 Cl px
112 -1.484996 4 Cl pz 110 -1.394931 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.736779D+01
MO Center= 8.8D-01, 2.0D-01, -2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.463956 3 Cl pz 74 2.461019 3 Cl pz
106 -2.037253 4 Cl pz 109 -2.035071 4 Cl pz
49 1.911660 2 C s 77 -1.904238 3 Cl pz
112 1.571453 4 Cl pz 80 1.333501 3 Cl pz
45 -1.314236 2 C s 69 -1.113492 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895327D+02
MO Center= -1.7D+00, -5.5D-01, 6.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880226 1 S s 1 -1.538699 1 S s
3 -1.363109 1 S s 4 0.907441 1 S s
49 -0.449090 2 C s 5 -0.408296 1 S s
6 0.233401 1 S s 84 0.182784 3 Cl s
119 0.135180 4 Cl s 51 0.114582 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162046D+02
MO Center= 9.0D-01, 2.0D-01, -2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.467009 3 Cl s 99 1.235429 4 Cl s
63 -1.179800 3 Cl s 65 -1.111964 3 Cl s
98 -0.993589 4 Cl s 100 -0.936214 4 Cl s
66 0.759023 3 Cl s 101 0.638806 4 Cl s
67 -0.360266 3 Cl s 68 0.328329 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162333D+02
MO Center= 9.2D-01, 1.7D-01, 2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.467190 4 Cl s 64 -1.235686 3 Cl s
98 -1.179839 4 Cl s 100 -1.112810 4 Cl s
63 0.993645 3 Cl s 65 0.937436 3 Cl s
101 0.760275 4 Cl s 66 -0.640695 3 Cl s
102 -0.356260 4 Cl s 84 0.341014 3 Cl s
center of mass
--------------
x = 0.11505730 y = -0.00545590 z = 0.00699479
moments of inertia (a.u.)
------------------
599.799182726363 -149.003316808866 -16.359454032951
-149.003316808866 1074.099485465837 31.133522511857
-16.359454032951 31.133522511857 587.706628591702
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.096733 -1.654781 -1.654781 3.212829
1 0 1 0 -0.322717 0.623240 0.623240 -1.569197
1 0 0 1 -0.367893 0.174208 0.174208 -0.716308
2 2 0 0 -41.900185 -155.624131 -155.624131 269.348078
2 1 1 0 -0.151068 -38.590484 -38.590484 77.029899
2 1 0 1 0.925743 -5.455806 -5.455806 11.837355
2 0 2 0 -40.904915 -35.382838 -35.382838 29.860761
2 0 1 1 0.987222 7.020107 7.020107 -13.052993
2 0 0 2 -40.680954 -153.704115 -153.704115 266.727275
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.135145 -1.040971 0.115361 0.000500 0.012185 -0.000213
2 C -0.232853 0.829374 0.073502 0.008332 -0.040363 0.002881
3 Cl 1.593969 0.514474 -2.792381 0.000374 0.011852 0.004343
4 Cl 1.829061 0.187109 2.750895 -0.001162 0.016525 -0.003034
5 H -3.419238 -1.816827 -2.297837 -0.008045 -0.000199 -0.003978
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.76 |
----------------------------------------
| WALL | 0.00 | 5.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -1357.26313814 -7.9D-03 0.02043 0.01150 0.07805 0.19229 291.7
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 1.82725 -0.00020
2 Stretch 1 5 1.34978 0.00471
3 Stretch 2 3 1.80617 -0.00453
4 Stretch 2 4 1.82028 -0.00615
5 Bend 1 2 3 114.20924 0.01664
6 Bend 1 2 4 113.15700 0.02043
7 Bend 2 1 5 104.29426 0.00789
8 Bend 3 2 4 108.39047 -0.00040
9 Torsion 3 2 1 5 -12.13098 0.01203
10 Torsion 4 2 1 5 -136.77874 -0.01845
Limiting step in negative mode 1 eval=-1.7D-01 grad= 3.4D-02 step=-9.0D-02
Limiting step in negative mode 2 eval=-2.2D-02 grad=-9.0D-03 step= 9.0D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 14.0 590
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 291.8
Time prior to 1st pass: 291.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2660870167 -1.60D+03 2.08D-03 3.19D-03 293.2
d= 0,ls=0.0,diis 2 -1357.2668994548 -8.12D-04 4.89D-04 1.69D-04 294.5
d= 0,ls=0.0,diis 3 -1357.2669533895 -5.39D-05 1.62D-04 1.22D-04 295.9
d= 0,ls=0.0,diis 4 -1357.2669704736 -1.71D-05 9.32D-05 1.36D-05 297.2
d= 0,ls=0.0,diis 5 -1357.2669734065 -2.93D-06 4.37D-05 1.82D-06 298.5
d= 0,ls=0.0,diis 6 -1357.2669737489 -3.42D-07 1.83D-05 5.10D-08 299.8
d= 0,ls=0.0,diis 7 -1357.2669737790 -3.01D-08 9.59D-06 1.67D-08 301.2
Total DFT energy = -1357.266973778980
One electron energy = -2376.415015913853
Coulomb energy = 860.231803083093
Exchange-Corr. energy = -88.080641659858
Nuclear repulsion energy = 246.996880711638
Numeric. integr. density = 58.000001654547
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024922D+02
MO Center= 8.2D-01, 2.6D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024837D+02
MO Center= 9.5D-01, 7.0D-02, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972808D+01
MO Center= -1.7D+00, -5.4D-01, 6.3D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.043546D+01
MO Center= -1.3D-01, 4.7D-01, 3.7D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564174 2 C s 37 0.464312 2 C s
Vector 5 Occ=2.000000D+00 E=-9.633840D+00
MO Center= 8.2D-01, 2.6D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616097 3 Cl s 65 0.496344 3 Cl s
64 -0.327299 3 Cl s 63 -0.121984 3 Cl s
67 0.050276 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.625477D+00
MO Center= 9.5D-01, 7.0D-02, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616107 4 Cl s 100 0.496342 4 Cl s
99 -0.327300 4 Cl s 98 -0.121984 4 Cl s
102 0.050261 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.093423D+00
MO Center= -1.7D+00, -5.4D-01, 6.1D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598126 1 S s 3 0.515932 1 S s
2 -0.320410 1 S s 1 -0.119724 1 S s
5 0.046189 1 S s 49 0.032040 2 C s
Vector 8 Occ=2.000000D+00 E=-7.358375D+00
MO Center= 8.2D-01, 2.6D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.050783 3 Cl pz 69 -0.647520 3 Cl px
74 0.284845 3 Cl pz 72 -0.175529 3 Cl px
70 0.098865 3 Cl py 77 0.039210 3 Cl pz
73 0.026800 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.352801D+00
MO Center= 8.2D-01, 2.6D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.052987 3 Cl px 71 0.634288 3 Cl pz
72 0.285324 3 Cl px 74 0.171872 3 Cl pz
70 0.155129 3 Cl py 73 0.042035 3 Cl py
75 0.038049 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.352408D+00
MO Center= 8.2D-01, 2.6D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.225312 3 Cl py 73 0.332009 3 Cl py
71 -0.165178 3 Cl pz 69 -0.081016 3 Cl px
74 -0.044757 3 Cl pz 76 0.044221 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.349897D+00
MO Center= 9.5D-01, 7.0D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.971552 4 Cl pz 104 0.736552 4 Cl px
109 0.263365 4 Cl pz 105 -0.216342 4 Cl py
107 0.199662 4 Cl px 108 -0.058646 4 Cl py
112 0.036254 4 Cl pz 110 0.027482 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.344478D+00
MO Center= 9.5D-01, 7.0D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.994147 4 Cl px 106 -0.701840 4 Cl pz
107 0.269381 4 Cl px 105 0.232828 4 Cl py
109 -0.190176 4 Cl pz 108 0.063089 4 Cl py
110 0.035957 4 Cl px 112 -0.025380 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.344009D+00
MO Center= 9.5D-01, 7.0D-02, 1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.197567 4 Cl py 108 0.324491 4 Cl py
106 0.312167 4 Cl pz 109 0.084584 4 Cl pz
104 -0.060082 4 Cl px 111 0.043223 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.015068D+00
MO Center= -1.7D+00, -5.4D-01, 6.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.473746 1 S pz 11 0.375331 1 S py
10 0.369848 1 S px 9 0.253387 1 S pz
8 0.200761 1 S py 7 0.197835 1 S px
15 0.037403 1 S pz 13 0.029771 1 S px
14 0.029868 1 S py
Vector 15 Occ=2.000000D+00 E=-6.012331D+00
MO Center= -1.7D+00, -5.4D-01, 6.4D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.501583 1 S pz 10 0.471674 1 S px
9 -0.268493 1 S pz 7 0.252484 1 S px
11 0.168091 1 S py 8 0.090002 1 S py
15 -0.038674 1 S pz 13 0.036918 1 S px
Vector 16 Occ=2.000000D+00 E=-6.008731D+00
MO Center= -1.7D+00, -5.4D-01, 6.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.577452 1 S py 10 -0.378203 1 S px
8 0.309380 1 S py 7 -0.202612 1 S px
12 -0.162173 1 S pz 9 -0.086899 1 S pz
14 0.043056 1 S py 13 -0.028353 1 S px
Vector 17 Occ=2.000000D+00 E=-7.909475D-01
MO Center= 4.8D-01, 1.8D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.381121 3 Cl s 68 0.346848 3 Cl s
102 0.322570 4 Cl s 103 0.295211 4 Cl s
66 -0.258661 3 Cl s 41 0.239695 2 C s
101 -0.219468 4 Cl s 49 -0.156417 2 C s
5 0.141456 1 S s 65 -0.128245 3 Cl s
Vector 18 Occ=2.000000D+00 E=-7.224080D-01
MO Center= 8.0D-01, 1.8D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.461862 4 Cl s 103 0.421238 4 Cl s
67 -0.415239 3 Cl s 68 -0.379672 3 Cl s
101 -0.309638 4 Cl s 66 0.277955 3 Cl s
100 -0.153825 4 Cl s 65 0.138116 3 Cl s
99 0.078185 4 Cl s 44 0.076313 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.557983D-01
MO Center= -1.1D+00, -3.8D-01, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.560898 1 S s 6 0.358660 1 S s
4 -0.321311 1 S s 67 -0.178240 3 Cl s
3 -0.173774 1 S s 102 -0.171132 4 Cl s
68 -0.169373 3 Cl s 103 -0.162177 4 Cl s
49 -0.154364 2 C s 66 0.118188 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.657617D-01
MO Center= -1.3D-01, -4.1D-02, -9.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.358490 2 C s 45 0.319617 2 C s
103 -0.225603 4 Cl s 68 -0.214773 3 Cl s
5 -0.199662 1 S s 102 -0.200535 4 Cl s
67 -0.183225 3 Cl s 6 -0.156519 1 S s
49 -0.156934 2 C s 80 0.146282 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.333845D-01
MO Center= -4.7D-01, -1.3D-01, -4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.239561 1 S pz 80 -0.238233 3 Cl pz
134 -0.168401 5 H s 71 0.154622 3 Cl pz
68 0.149344 3 Cl s 15 0.134153 1 S pz
42 -0.134754 2 C px 6 0.131766 1 S s
17 0.128413 1 S py 78 0.123980 3 Cl px
Vector 22 Occ=2.000000D+00 E=-2.973027D-01
MO Center= 3.2D-01, 8.4D-02, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.280377 4 Cl pz 78 -0.246763 3 Cl px
106 -0.181424 4 Cl pz 44 -0.165228 2 C pz
113 0.160088 4 Cl px 69 0.155414 3 Cl px
103 0.142485 4 Cl s 118 0.141429 4 Cl pz
42 -0.138969 2 C px 81 -0.134664 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.610919D-01
MO Center= 2.1D-01, 1.6D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.336660 3 Cl py 114 0.235603 4 Cl py
70 -0.208823 3 Cl py 82 0.201723 3 Cl py
16 -0.165747 1 S px 43 0.158195 2 C py
76 0.155874 3 Cl py 105 -0.146223 4 Cl py
117 0.137244 4 Cl py 47 0.127690 2 C py
Vector 24 Occ=2.000000D+00 E=-2.487007D-01
MO Center= -2.2D-01, -1.4D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268227 1 S s 80 0.263229 3 Cl pz
18 0.232128 1 S pz 113 0.227283 4 Cl px
5 0.188623 1 S s 71 -0.165458 3 Cl pz
114 -0.164280 4 Cl py 83 0.156882 3 Cl pz
134 -0.157436 5 H s 104 -0.141726 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.035654D-01
MO Center= 6.1D-01, 5.9D-02, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.313043 4 Cl py 79 -0.282153 3 Cl py
113 0.272201 4 Cl px 117 0.215448 4 Cl py
82 -0.196040 3 Cl py 105 -0.192231 4 Cl py
116 0.186589 4 Cl px 70 0.172907 3 Cl py
104 -0.169957 4 Cl px 17 0.167160 1 S py
Vector 26 Occ=2.000000D+00 E=-1.926670D-01
MO Center= 1.9D-01, -3.1D-03, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.263883 3 Cl py 78 0.248129 3 Cl px
114 -0.220279 4 Cl py 82 0.189227 3 Cl py
18 -0.174730 1 S pz 113 0.171799 4 Cl px
81 0.168540 3 Cl px 70 -0.161130 3 Cl py
69 -0.154147 3 Cl px 16 0.151477 1 S px
Vector 27 Occ=2.000000D+00 E=-1.813674D-01
MO Center= 7.0D-01, 1.4D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.324905 4 Cl pz 78 0.319883 3 Cl px
80 0.273331 3 Cl pz 81 0.243017 3 Cl px
118 0.227707 4 Cl pz 113 -0.202744 4 Cl px
83 0.198532 3 Cl pz 106 -0.198737 4 Cl pz
69 -0.194628 3 Cl px 71 -0.166655 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.478092D-01
MO Center= -9.9D-01, -3.0D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.342612 1 S px 17 -0.341092 1 S py
20 -0.221146 1 S py 19 0.209368 1 S px
114 0.210080 4 Cl py 13 0.169553 1 S px
14 -0.165044 1 S py 117 0.164709 4 Cl py
79 0.159419 3 Cl py 49 0.153246 2 C s
Vector 29 Occ=2.000000D+00 E=-3.496671D-02
MO Center= -2.4D-01, 3.0D-01, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.403388 2 C s 47 0.344365 2 C py
49 0.332768 2 C s 43 0.271466 2 C py
17 -0.257241 1 S py 41 0.229079 2 C s
20 -0.205297 1 S py 22 -0.200897 1 S s
39 0.185932 2 C py 114 -0.175280 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.240668D-01
MO Center= -2.6D+00, -1.5D+00, -2.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.445939 2 C s 22 6.332130 1 S s
136 -4.833398 5 H s 84 2.819854 3 Cl s
25 -1.984361 1 S pz 51 1.321142 2 C py
119 1.149318 4 Cl s 23 1.063515 1 S px
52 0.903289 2 C pz 85 -0.701042 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.600660D-01
MO Center= -3.1D-01, -4.6D-01, -1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.970939 3 Cl s 49 -2.746791 2 C s
50 -2.188550 2 C px 23 -2.132464 1 S px
87 1.905108 3 Cl pz 22 -1.854701 1 S s
119 1.727648 4 Cl s 24 -1.560243 1 S py
85 -1.172940 3 Cl px 136 -1.079920 5 H s
Vector 32 Occ=0.000000D+00 E= 1.659563D-01
MO Center= -1.2D-01, -4.2D-01, 8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.176299 2 C s 119 -2.665886 4 Cl s
122 1.576249 4 Cl pz 136 -1.363312 5 H s
50 1.150698 2 C px 84 -1.139666 3 Cl s
23 -1.017602 1 S px 120 0.987778 4 Cl px
87 -0.676647 3 Cl pz 22 0.664975 1 S s
Vector 33 Occ=0.000000D+00 E= 1.682782D-01
MO Center= 2.7D-01, 1.3D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.559331 2 C s 22 -4.509575 1 S s
84 -3.980295 3 Cl s 52 -1.857790 2 C pz
87 -1.671084 3 Cl pz 23 -1.581158 1 S px
51 -1.574905 2 C py 85 1.155169 3 Cl px
24 -1.047374 1 S py 119 0.883092 4 Cl s
Vector 34 Occ=0.000000D+00 E= 1.807343D-01
MO Center= -1.3D+00, 1.2D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.953748 2 C s 22 -5.551483 1 S s
119 -3.607933 4 Cl s 51 -1.945194 2 C py
52 1.615232 2 C pz 24 -1.331951 1 S py
120 1.273436 4 Cl px 122 1.272520 4 Cl pz
136 0.963448 5 H s 19 -0.916055 1 S px
Vector 35 Occ=0.000000D+00 E= 1.854402D-01
MO Center= -1.4D+00, -1.3D+00, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.332784 4 Cl s 49 -1.970735 2 C s
24 -1.754678 1 S py 52 -1.381226 2 C pz
25 1.365677 1 S pz 50 -1.223940 2 C px
51 0.985940 2 C py 20 0.940123 1 S py
122 -0.811501 4 Cl pz 23 0.675498 1 S px
Vector 36 Occ=0.000000D+00 E= 2.083379D-01
MO Center= 2.4D-01, 2.1D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.532417 2 C s 22 -6.434486 1 S s
84 -3.237765 3 Cl s 136 3.163207 5 H s
25 2.652819 1 S pz 119 -2.177663 4 Cl s
51 -2.147823 2 C py 52 -1.130314 2 C pz
87 -1.034505 3 Cl pz 122 0.795360 4 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.223886D-01
MO Center= 9.3D-01, 1.5D-02, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.817209 1 S s 121 -1.427425 4 Cl py
86 -1.400153 3 Cl py 136 -0.908882 5 H s
51 0.826100 2 C py 24 0.804116 1 S py
50 0.694073 2 C px 25 -0.687538 1 S pz
117 0.635886 4 Cl py 82 0.625627 3 Cl py
Vector 38 Occ=0.000000D+00 E= 2.241739D-01
MO Center= 2.1D-01, -8.0D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.674930 2 C s 22 -7.520215 1 S s
51 -2.566014 2 C py 136 2.391147 5 H s
119 -2.089204 4 Cl s 84 -2.003921 3 Cl s
25 1.778289 1 S pz 23 -1.504146 1 S px
85 1.281036 3 Cl px 121 1.128328 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.345988D-01
MO Center= -6.4D-02, 2.5D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.496239 2 C s 22 -2.703000 1 S s
23 -1.657388 1 S px 135 1.343341 5 H s
51 -1.233113 2 C py 87 -1.115275 3 Cl pz
136 -0.967748 5 H s 86 0.904046 3 Cl py
121 -0.863476 4 Cl py 119 -0.725657 4 Cl s
Vector 40 Occ=0.000000D+00 E= 2.441195D-01
MO Center= -7.0D-01, -4.3D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -12.348522 2 C s 22 11.462733 1 S s
136 -5.999453 5 H s 84 4.748115 3 Cl s
51 3.585335 2 C py 25 -3.129174 1 S pz
119 2.601066 4 Cl s 52 1.867499 2 C pz
85 -1.394696 3 Cl px 86 -1.266574 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.508512D-01
MO Center= 6.5D-01, 3.8D-02, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.488411 1 S pz 136 2.269015 5 H s
22 -2.053881 1 S s 120 1.925556 4 Cl px
85 -1.521327 3 Cl px 122 -1.298940 4 Cl pz
21 -0.828666 1 S pz 116 -0.694005 4 Cl px
23 0.629770 1 S px 81 0.620027 3 Cl px
Vector 42 Occ=0.000000D+00 E= 2.528511D-01
MO Center= -2.9D-01, 4.9D-03, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.898059 2 C s 84 -3.745304 3 Cl s
136 -2.857352 5 H s 23 -2.507690 1 S px
50 2.052908 2 C px 87 -1.798539 3 Cl pz
119 -1.546291 4 Cl s 122 1.523907 4 Cl pz
25 -1.445414 1 S pz 45 -1.352625 2 C s
Vector 43 Occ=0.000000D+00 E= 2.713972D-01
MO Center= -1.6D-01, 1.1D+00, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.499013 4 Cl s 49 -6.650285 2 C s
50 -5.980489 2 C px 52 -3.636183 2 C pz
22 -2.597864 1 S s 84 2.335904 3 Cl s
121 1.426161 4 Cl py 87 1.044672 3 Cl pz
122 -1.035519 4 Cl pz 24 -0.852645 1 S py
Vector 44 Occ=0.000000D+00 E= 2.750999D-01
MO Center= -4.1D-01, 9.1D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -5.939668 3 Cl s 22 5.690014 1 S s
52 -4.697187 2 C pz 50 4.259093 2 C px
49 -1.817012 2 C s 24 1.563041 1 S py
23 1.247351 1 S px 120 -0.926459 4 Cl px
121 0.916747 4 Cl py 119 0.824971 4 Cl s
Vector 45 Occ=0.000000D+00 E= 2.876808D-01
MO Center= -5.6D-01, 4.5D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.827010 4 Cl s 22 -5.021281 1 S s
52 -4.742275 2 C pz 51 2.571962 2 C py
50 -2.470332 2 C px 25 1.654738 1 S pz
136 1.512684 5 H s 86 -1.402621 3 Cl py
49 -1.380057 2 C s 84 -1.341200 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.994734D-01
MO Center= -6.0D-01, -1.5D-01, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.958711 2 C s 84 -4.098848 3 Cl s
50 3.669634 2 C px 119 -2.216572 4 Cl s
52 -1.769517 2 C pz 22 -1.594446 1 S s
19 -1.499969 1 S px 24 1.394706 1 S py
136 1.245622 5 H s 46 -1.209944 2 C px
Vector 47 Occ=0.000000D+00 E= 3.096581D-01
MO Center= -1.1D-01, -2.1D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.480462 2 C s 84 -5.755921 3 Cl s
52 -2.443148 2 C pz 119 -2.049068 4 Cl s
51 -2.028966 2 C py 135 -1.878585 5 H s
136 1.567737 5 H s 85 1.526383 3 Cl px
21 -1.475161 1 S pz 87 -1.472403 3 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.270895D-01
MO Center= 5.2D-01, 1.4D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -8.295773 4 Cl s 49 7.828005 2 C s
84 -7.790823 3 Cl s 22 6.114342 1 S s
50 5.508790 2 C px 122 2.483663 4 Cl pz
87 -2.239768 3 Cl pz 23 1.708737 1 S px
120 1.693918 4 Cl px 24 1.512023 1 S py
Vector 49 Occ=0.000000D+00 E= 3.356161D-01
MO Center= 2.6D-01, 2.1D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.996719 2 C s 119 -11.931414 4 Cl s
22 -8.562639 1 S s 51 -4.117714 2 C py
52 3.482742 2 C pz 122 3.042132 4 Cl pz
120 2.258393 4 Cl px 23 -1.749114 1 S px
84 1.723272 3 Cl s 136 1.067195 5 H s
Vector 50 Occ=0.000000D+00 E= 3.624297D-01
MO Center= -2.9D-01, 2.4D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.319793 2 C s 84 -18.419456 3 Cl s
22 -17.099187 1 S s 51 -6.757778 2 C py
52 -5.621993 2 C pz 119 -5.198559 4 Cl s
87 -4.039002 3 Cl pz 136 3.744759 5 H s
85 2.991815 3 Cl px 23 -2.912223 1 S px
Vector 51 Occ=0.000000D+00 E= 4.780789D-01
MO Center= -2.0D+00, -6.0D-01, 5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.637144 2 C s 22 -2.822942 1 S s
21 -2.617963 1 S pz 25 2.577321 1 S pz
84 -1.844555 3 Cl s 136 1.345488 5 H s
19 1.257404 1 S px 23 -1.091633 1 S px
52 -0.799197 2 C pz 18 0.714448 1 S pz
Vector 52 Occ=0.000000D+00 E= 4.925567D-01
MO Center= -1.7D+00, -5.2D-01, -3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.080505 2 C s 22 -7.177154 1 S s
84 -3.825112 3 Cl s 19 -2.612802 1 S px
25 2.392825 1 S pz 136 2.278225 5 H s
51 -1.856453 2 C py 52 -1.649337 2 C pz
50 -1.259706 2 C px 135 1.263571 5 H s
Vector 53 Occ=0.000000D+00 E= 4.962927D-01
MO Center= -1.6D+00, -6.8D-01, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.593665 2 C s 22 -3.912321 1 S s
20 -2.706611 1 S py 84 -2.022849 3 Cl s
24 1.467884 1 S py 136 1.105009 5 H s
51 -1.082197 2 C py 52 -0.960476 2 C pz
23 -0.953664 1 S px 17 0.915240 1 S py
Vector 54 Occ=0.000000D+00 E= 5.196950D-01
MO Center= -3.1D-01, -3.0D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.758602 2 C s 119 -2.434694 4 Cl s
22 -1.517257 1 S s 135 -1.484777 5 H s
19 -1.294287 1 S px 136 1.203796 5 H s
51 -1.097649 2 C py 122 0.995713 4 Cl pz
120 0.945976 4 Cl px 20 -0.781397 1 S py
Vector 55 Occ=0.000000D+00 E= 5.594733D-01
MO Center= -7.9D-01, -2.8D-01, -8.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.450567 2 C s 22 2.331544 1 S s
119 1.892068 4 Cl s 52 -1.203985 2 C pz
84 -1.170714 3 Cl s 135 -0.979510 5 H s
83 0.744778 3 Cl pz 120 -0.703460 4 Cl px
21 -0.671658 1 S pz 48 0.668163 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.840362D-01
MO Center= -2.7D-01, -2.9D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.795340 2 C s 135 2.415940 5 H s
84 -2.325305 3 Cl s 22 -2.096872 1 S s
52 -1.752887 2 C pz 21 1.398354 1 S pz
45 1.178469 2 C s 81 1.163854 3 Cl px
83 -1.145025 3 Cl pz 116 0.817518 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.958831D-01
MO Center= 5.7D-03, -2.2D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.156152 5 H s 21 1.703829 1 S pz
136 -1.653924 5 H s 22 1.549135 1 S s
19 1.522386 1 S px 45 -1.484749 2 C s
49 -1.267730 2 C s 20 1.123057 1 S py
25 -1.063580 1 S pz 118 -1.033143 4 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.075834D-01
MO Center= 2.9D-01, 1.4D-01, 4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.521431 4 Cl s 52 2.348385 2 C pz
84 2.035851 3 Cl s 22 1.699167 1 S s
118 1.609485 4 Cl pz 83 1.240242 3 Cl pz
136 -1.011658 5 H s 50 0.767989 2 C px
25 -0.689546 1 S pz 85 -0.583757 3 Cl px
Vector 59 Occ=0.000000D+00 E= 6.151568D-01
MO Center= -1.6D-01, 3.7D-02, -7.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.180548 2 C s 84 -3.805803 3 Cl s
119 -3.116065 4 Cl s 50 2.116821 2 C px
22 -1.414803 1 S s 51 -1.152382 2 C py
83 -1.130511 3 Cl pz 82 1.038704 3 Cl py
122 0.778279 4 Cl pz 45 0.738295 2 C s
Vector 60 Occ=0.000000D+00 E= 6.335533D-01
MO Center= 7.8D-01, 2.0D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.547259 1 S s 50 1.583495 2 C px
46 -1.466799 2 C px 83 1.289951 3 Cl pz
118 -1.290970 4 Cl pz 49 -1.247737 2 C s
136 -1.152880 5 H s 122 0.827378 4 Cl pz
25 -0.800911 1 S pz 85 -0.765374 3 Cl px
Vector 61 Occ=0.000000D+00 E= 6.397505D-01
MO Center= 9.4D-01, 1.7D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.683165 2 C s 117 -1.482496 4 Cl py
84 -1.345510 3 Cl s 82 -1.282572 3 Cl py
136 1.105262 5 H s 83 -1.006659 3 Cl pz
22 -0.952447 1 S s 121 0.956121 4 Cl py
86 0.854549 3 Cl py 51 -0.733921 2 C py
Vector 62 Occ=0.000000D+00 E= 6.458263D-01
MO Center= 8.4D-01, 1.1D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.170982 2 C s 22 -1.630492 1 S s
119 -1.380631 4 Cl s 84 -1.166923 3 Cl s
117 1.165172 4 Cl py 116 1.151505 4 Cl px
85 0.915649 3 Cl px 81 -0.901979 3 Cl px
121 -0.894483 4 Cl py 136 0.811238 5 H s
Vector 63 Occ=0.000000D+00 E= 6.576556D-01
MO Center= 9.9D-01, 6.8D-02, 1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.934891 2 C s 22 -1.564204 1 S s
84 -1.399629 3 Cl s 116 -1.325111 4 Cl px
81 1.201402 3 Cl px 82 -1.180474 3 Cl py
48 -1.158551 2 C pz 117 1.125676 4 Cl py
120 1.033959 4 Cl px 119 -0.998363 4 Cl s
Vector 64 Occ=0.000000D+00 E= 6.684076D-01
MO Center= 3.9D-01, 1.9D-01, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.402958 2 C s 22 -2.779824 1 S s
119 -2.566663 4 Cl s 84 -2.294306 3 Cl s
51 -1.900764 2 C py 46 1.322485 2 C px
81 0.914494 3 Cl px 116 0.872096 4 Cl px
122 0.712893 4 Cl pz 50 -0.676262 2 C px
Vector 65 Occ=0.000000D+00 E= 6.845375D-01
MO Center= 2.8D-01, 1.6D-01, -9.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.297744 2 C s 119 -1.792289 4 Cl s
48 1.554933 2 C pz 84 -0.998185 3 Cl s
51 -0.780723 2 C py 52 -0.688078 2 C pz
118 0.677589 4 Cl pz 83 0.650572 3 Cl pz
22 -0.610283 1 S s 116 0.600794 4 Cl px
Vector 66 Occ=0.000000D+00 E= 6.967912D-01
MO Center= 1.1D-01, 1.5D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.249012 2 C s 22 -3.543047 1 S s
84 -2.559416 3 Cl s 119 -2.535939 4 Cl s
51 -2.257545 2 C py 45 -1.588806 2 C s
136 0.936658 5 H s 23 -0.803796 1 S px
50 0.793529 2 C px 122 0.743047 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 7.234976D-01
MO Center= 3.3D-01, 9.7D-02, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.746524 2 C s 22 -3.693461 1 S s
84 -3.216794 3 Cl s 119 -3.003635 4 Cl s
136 1.948380 5 H s 51 -1.296082 2 C py
25 1.261661 1 S pz 135 -1.002303 5 H s
19 -0.928868 1 S px 21 -0.916888 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.374498D-01
MO Center= 7.6D-01, 8.6D-02, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.960748 2 C s 84 -2.164033 3 Cl s
22 -1.865544 1 S s 119 -0.978151 4 Cl s
136 0.909766 5 H s 51 -0.819548 2 C py
21 -0.702494 1 S pz 25 0.623914 1 S pz
83 -0.522204 3 Cl pz 48 -0.508012 2 C pz
Vector 69 Occ=0.000000D+00 E= 7.472125D-01
MO Center= 2.4D-01, 6.2D-02, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.386984 4 Cl s 49 3.157402 2 C s
22 2.094357 1 S s 50 1.251597 2 C px
84 -1.236717 3 Cl s 19 1.014895 1 S px
136 -1.019673 5 H s 48 0.856621 2 C pz
46 0.844007 2 C px 118 0.791335 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.539497D-01
MO Center= 4.8D-01, 1.5D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.882369 3 Cl s 49 -1.509213 2 C s
48 1.318658 2 C pz 83 0.816633 3 Cl pz
52 0.698822 2 C pz 119 -0.700356 4 Cl s
81 -0.651368 3 Cl px 87 0.648467 3 Cl pz
22 -0.619511 1 S s 82 -0.600144 3 Cl py
Vector 71 Occ=0.000000D+00 E= 7.991858D-01
MO Center= -1.2D+00, -4.6D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.318913 2 C s 84 -4.394053 3 Cl s
6 -3.083432 1 S s 119 -1.782051 4 Cl s
135 1.670236 5 H s 50 1.412245 2 C px
5 1.233272 1 S s 87 -1.129053 3 Cl pz
51 -1.122360 2 C py 136 -1.072899 5 H s
Vector 72 Occ=0.000000D+00 E= 8.482156D-01
MO Center= 8.8D-02, -3.8D-02, -9.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.606243 4 Cl s 48 -1.122762 2 C pz
84 -1.013713 3 Cl s 21 0.982995 1 S pz
49 -0.982998 2 C s 83 -0.905606 3 Cl pz
118 -0.767342 4 Cl pz 120 -0.698190 4 Cl px
85 0.664376 3 Cl px 25 -0.651573 1 S pz
Vector 73 Occ=0.000000D+00 E= 8.978211D-01
MO Center= 4.5D-01, 1.8D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.915032 2 C s 119 -2.450069 4 Cl s
22 -1.152153 1 S s 84 0.954290 3 Cl s
48 0.831874 2 C pz 116 0.819146 4 Cl px
122 0.772642 4 Cl pz 52 0.703955 2 C pz
81 -0.647564 3 Cl px 47 -0.643040 2 C py
Vector 74 Occ=0.000000D+00 E= 9.107515D-01
MO Center= -3.6D-01, 7.6D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.117520 2 C s 22 -5.819041 1 S s
84 -4.823857 3 Cl s 119 -2.545710 4 Cl s
47 -1.622073 2 C py 46 1.316015 2 C px
51 -1.303031 2 C py 23 -1.163736 1 S px
136 1.053276 5 H s 87 -1.046941 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.267451D-01
MO Center= 3.5D-01, 1.8D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.203323 2 C s 22 -2.536926 1 S s
6 -2.028356 1 S s 46 -1.790163 2 C px
45 -1.285031 2 C s 23 -1.083774 1 S px
51 -0.833615 2 C py 47 -0.769983 2 C py
119 0.769757 4 Cl s 118 -0.696985 4 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.484195D-01
MO Center= -1.3D+00, -4.3D-01, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.279798 2 C s 6 -2.689948 1 S s
119 -2.310955 4 Cl s 134 1.673699 5 H s
5 1.190340 1 S s 25 -1.142441 1 S pz
84 -1.110468 3 Cl s 21 1.080716 1 S pz
51 -1.024364 2 C py 46 -0.869797 2 C px
Vector 77 Occ=0.000000D+00 E= 9.846905D-01
MO Center= 5.8D-02, 2.4D-01, 1.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.257736 2 C s 84 -4.741243 3 Cl s
119 -3.841886 4 Cl s 6 -3.392953 1 S s
46 -2.361804 2 C px 50 2.276826 2 C px
45 1.496087 2 C s 47 -1.269255 2 C py
51 -1.168355 2 C py 87 -1.046348 3 Cl pz
Vector 78 Occ=0.000000D+00 E= 9.991591D-01
MO Center= -2.9D-01, 1.9D-01, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.160971 3 Cl s 52 2.484463 2 C pz
48 -2.064056 2 C pz 49 -1.935523 2 C s
119 -1.846438 4 Cl s 22 1.495834 1 S s
103 1.304456 4 Cl s 68 -1.140721 3 Cl s
25 -0.950479 1 S pz 136 -0.843975 5 H s
Vector 79 Occ=0.000000D+00 E= 1.024610D+00
MO Center= -1.1D+00, -2.0D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.095757 2 C s 22 -4.297054 1 S s
6 -2.790346 1 S s 51 -2.184207 2 C py
119 -1.700310 4 Cl s 5 1.513824 1 S s
50 -1.358612 2 C px 19 -1.073378 1 S px
84 -1.076803 3 Cl s 46 1.030973 2 C px
Vector 80 Occ=0.000000D+00 E= 1.041203D+00
MO Center= -1.2D+00, -4.8D-01, -5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.242919 2 C s 84 -2.846951 3 Cl s
22 -2.102176 1 S s 52 -1.615190 2 C pz
48 1.541118 2 C pz 141 -0.895200 5 H py
51 -0.874718 2 C py 68 0.812912 3 Cl s
25 0.773050 1 S pz 136 0.682513 5 H s
Vector 81 Occ=0.000000D+00 E= 1.079144D+00
MO Center= -1.3D+00, -5.9D-01, -7.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.969329 2 C s 84 -4.959188 3 Cl s
22 -3.460781 1 S s 6 -2.194614 1 S s
51 -1.634020 2 C py 52 -1.398046 2 C pz
19 -1.268648 1 S px 87 -1.112618 3 Cl pz
140 0.948599 5 H px 5 0.929612 1 S s
Vector 82 Occ=0.000000D+00 E= 1.155783D+00
MO Center= -1.4D-01, -1.6D-01, 7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.939834 2 C s 22 3.457254 1 S s
49 -3.394921 2 C s 6 -2.933451 1 S s
41 -1.762387 2 C s 47 -1.738463 2 C py
23 1.564495 1 S px 19 -1.239219 1 S px
51 1.010326 2 C py 5 0.946602 1 S s
Vector 83 Occ=0.000000D+00 E= 1.262743D+00
MO Center= 4.6D-02, 1.5D-01, 1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.568303 1 S s 49 -1.508598 2 C s
119 -1.403632 4 Cl s 103 1.350828 4 Cl s
68 1.148627 3 Cl s 102 -1.140479 4 Cl s
67 -1.072862 3 Cl s 50 0.842082 2 C px
23 0.831794 1 S px 47 0.728914 2 C py
Vector 84 Occ=0.000000D+00 E= 1.301955D+00
MO Center= 2.7D-01, 1.3D-01, 5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.447821 3 Cl s 119 -1.902323 4 Cl s
102 -1.392528 4 Cl s 103 1.365017 4 Cl s
68 -1.271942 3 Cl s 67 1.226257 3 Cl s
49 -1.105445 2 C s 52 0.966058 2 C pz
87 0.916496 3 Cl pz 59 -0.889745 2 C d -1
Vector 85 Occ=0.000000D+00 E= 1.336991D+00
MO Center= 4.1D-02, 2.6D-01, -3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.400992 2 C px 45 -1.032621 2 C s
6 0.947512 1 S s 22 -0.918782 1 S s
119 0.856182 4 Cl s 50 -0.805035 2 C px
58 -0.794670 2 C d -2 62 0.743277 2 C d 2
60 -0.709466 2 C d 0 47 0.552004 2 C py
Vector 86 Occ=0.000000D+00 E= 1.359734D+00
MO Center= 1.4D-01, 2.2D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.596765 3 Cl s 68 -2.323707 3 Cl s
119 -1.931046 4 Cl s 103 1.718922 4 Cl s
67 1.526059 3 Cl s 48 -1.473544 2 C pz
52 1.432599 2 C pz 102 -1.073642 4 Cl s
87 0.899760 3 Cl pz 59 0.882726 2 C d -1
Vector 87 Occ=0.000000D+00 E= 1.449259D+00
MO Center= 1.5D-01, 3.7D-01, 1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.265474 2 C s 6 -3.195382 1 S s
49 -2.584051 2 C s 103 -2.256254 4 Cl s
47 -1.695336 2 C py 41 -1.663315 2 C s
68 -1.630335 3 Cl s 16 -1.505612 1 S px
119 1.443089 4 Cl s 46 -1.285598 2 C px
Vector 88 Occ=0.000000D+00 E= 1.484532D+00
MO Center= -4.5D-01, -1.1D-01, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.609489 1 S s 46 3.321050 2 C px
103 -2.684487 4 Cl s 68 -2.588116 3 Cl s
49 -2.236566 2 C s 45 2.089518 2 C s
84 1.967173 3 Cl s 50 -1.690610 2 C px
119 1.553587 4 Cl s 142 -1.554619 5 H pz
Vector 89 Occ=0.000000D+00 E= 1.520501D+00
MO Center= -1.1D-01, 2.8D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.177617 3 Cl s 48 3.637815 2 C pz
103 -2.077447 4 Cl s 61 -1.958106 2 C d 1
84 -1.722999 3 Cl s 83 1.413028 3 Cl pz
52 -1.319141 2 C pz 67 -1.224511 3 Cl s
45 -1.155358 2 C s 80 1.049336 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 1.539345D+00
MO Center= -8.1D-01, -2.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.357949 4 Cl s 46 -2.115094 2 C px
134 -2.103205 5 H s 142 -2.088315 5 H pz
18 -1.965281 1 S pz 135 -1.943157 5 H s
6 1.837009 1 S s 45 -1.748571 2 C s
119 -1.564192 4 Cl s 48 -1.408098 2 C pz
Vector 91 Occ=0.000000D+00 E= 1.897386D+00
MO Center= -1.6D+00, -5.1D-01, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.801671 1 S py 14 -1.540021 1 S py
20 -1.060618 1 S py 16 -0.998013 1 S px
13 0.890633 1 S px 19 0.663617 1 S px
22 -0.487296 1 S s 23 -0.488811 1 S px
24 0.466033 1 S py 49 0.460716 2 C s
Vector 92 Occ=0.000000D+00 E= 1.993549D+00
MO Center= -1.6D+00, -4.9D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.195447 1 S pz 49 2.219563 2 C s
6 -2.029007 1 S s 15 -1.817375 1 S pz
134 1.615408 5 H s 21 -1.151698 1 S pz
45 1.024916 2 C s 84 -0.982590 3 Cl s
119 -0.843098 4 Cl s 142 0.794599 5 H pz
Vector 93 Occ=0.000000D+00 E= 2.134447D+00
MO Center= -1.5D+00, -4.7D-01, 9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.247408 1 S s 16 -2.792375 1 S px
49 -2.313355 2 C s 45 2.205484 2 C s
6 -2.052983 1 S s 17 -1.918450 1 S py
46 -1.590361 2 C px 13 1.542860 1 S px
50 1.215657 2 C px 47 -1.140333 2 C py
Vector 94 Occ=0.000000D+00 E= 2.391933D+00
MO Center= -1.3D+00, -4.2D-01, 4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.682090 2 C s 119 -1.095363 4 Cl s
28 -0.694538 1 S d 0 33 0.626287 1 S d 0
29 0.487225 1 S d 1 79 -0.473022 3 Cl py
76 0.466585 3 Cl py 26 -0.434441 1 S d -2
134 -0.431186 5 H s 34 -0.394258 1 S d 1
Vector 95 Occ=0.000000D+00 E= 2.402890D+00
MO Center= -1.3D+00, -4.4D-01, 2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.821494 1 S d -1 6 0.808589 1 S s
32 0.718740 1 S d -1 134 -0.584027 5 H s
114 -0.498073 4 Cl py 111 0.488883 4 Cl py
21 -0.452816 1 S pz 33 0.438040 1 S d 0
28 -0.413363 1 S d 0 45 -0.391204 2 C s
Vector 96 Occ=0.000000D+00 E= 2.429980D+00
MO Center= -9.7D-01, -3.6D-01, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.243537 2 C s 84 -0.870710 3 Cl s
30 0.852539 1 S d 2 119 -0.745218 4 Cl s
22 -0.737763 1 S s 35 -0.675999 1 S d 2
114 -0.615739 4 Cl py 111 0.610287 4 Cl py
110 0.564763 4 Cl px 113 -0.564968 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.468333D+00
MO Center= 6.6D-01, 1.2D-01, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.011343 3 Cl py 78 -0.981183 3 Cl px
76 -0.950286 3 Cl py 75 0.939870 3 Cl px
115 -0.838639 4 Cl pz 112 0.753009 4 Cl pz
80 -0.737873 3 Cl pz 113 0.712588 4 Cl px
110 -0.691220 4 Cl px 81 0.667068 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.470048D+00
MO Center= 9.4D-02, 1.1D-02, -8.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.319430 3 Cl py 76 1.245933 3 Cl py
78 -0.931145 3 Cl px 75 0.877488 3 Cl px
82 0.792068 3 Cl py 49 0.648490 2 C s
81 0.637450 3 Cl px 70 -0.494911 3 Cl py
134 -0.497059 5 H s 135 0.444784 5 H s
Vector 99 Occ=0.000000D+00 E= 2.483780D+00
MO Center= 1.1D-01, -6.7D-02, 6.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.538071 4 Cl py 111 1.437597 4 Cl py
117 0.856972 4 Cl py 105 -0.569253 4 Cl py
79 -0.503194 3 Cl py 30 -0.467804 1 S d 2
76 0.466972 3 Cl py 35 0.427662 1 S d 2
121 -0.404606 4 Cl py 84 0.342132 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.522183D+00
MO Center= 5.6D-01, -7.1D-05, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.508141 2 C s 115 1.091954 4 Cl pz
78 -1.036959 3 Cl px 112 -0.988857 4 Cl pz
113 -0.913107 4 Cl px 75 0.901781 3 Cl px
22 -0.846760 1 S s 110 0.844675 4 Cl px
134 -0.842004 5 H s 84 -0.756169 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.532441D+00
MO Center= 2.3D-01, -4.7D-02, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.290582 2 C s 80 1.188215 3 Cl pz
22 -1.030861 1 S s 77 -1.013407 3 Cl pz
84 -1.009746 3 Cl s 114 -0.803471 4 Cl py
113 0.767059 4 Cl px 111 0.701865 4 Cl py
110 -0.647130 4 Cl px 52 -0.622430 2 C pz
Vector 102 Occ=0.000000D+00 E= 2.578687D+00
MO Center= -2.5D-01, -1.3D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.284222 2 C s 134 -1.144472 5 H s
16 -1.132155 1 S px 46 -1.134013 2 C px
22 0.949757 1 S s 6 -0.934002 1 S s
17 -0.936153 1 S py 33 0.859455 1 S d 0
31 -0.810111 1 S d -2 50 0.794992 2 C px
Vector 103 Occ=0.000000D+00 E= 2.584163D+00
MO Center= 6.5D-01, 1.4D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.734907 2 C s 113 0.720217 4 Cl px
110 -0.610873 4 Cl px 134 0.555779 5 H s
92 -0.524083 3 Cl d 2 22 0.472031 1 S s
119 -0.469574 4 Cl s 125 -0.438527 4 Cl d 0
33 -0.416761 1 S d 0 80 -0.411430 3 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.610669D+00
MO Center= 7.8D-01, 1.5D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.949905 3 Cl s 52 0.820432 2 C pz
88 0.648196 3 Cl d -2 119 -0.644591 4 Cl s
49 -0.600166 2 C s 22 0.546732 1 S s
113 -0.531088 4 Cl px 123 -0.522659 4 Cl d -2
134 0.465726 5 H s 93 -0.426179 3 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.612992D+00
MO Center= 7.8D-01, 1.4D-01, 6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.849954 4 Cl s 84 0.791971 3 Cl s
52 0.713179 2 C pz 115 -0.674303 4 Cl pz
92 -0.630272 3 Cl d 2 127 0.548513 4 Cl d 2
22 0.538057 1 S s 113 -0.523860 4 Cl px
112 0.505937 4 Cl pz 103 0.493802 4 Cl s
Vector 106 Occ=0.000000D+00 E= 2.626476D+00
MO Center= 6.8D-01, 9.2D-02, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.760503 2 C s 119 -1.692070 4 Cl s
22 -1.647904 1 S s 84 -1.318418 3 Cl s
115 -0.863231 4 Cl pz 51 -0.801853 2 C py
136 0.718071 5 H s 112 0.687455 4 Cl pz
50 0.526510 2 C px 78 0.528808 3 Cl px
Vector 107 Occ=0.000000D+00 E= 2.652212D+00
MO Center= 1.2D-01, 2.9D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.610093 2 C s 84 -1.536374 3 Cl s
48 1.112844 2 C pz 52 -0.904041 2 C pz
78 -0.879580 3 Cl px 80 0.865882 3 Cl pz
18 -0.739229 1 S pz 68 0.730917 3 Cl s
22 -0.697312 1 S s 113 0.694481 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.679447D+00
MO Center= 2.4D-01, -7.8D-03, 2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.323468 2 C s 84 -1.607598 3 Cl s
119 -1.400930 4 Cl s 45 -1.236718 2 C s
134 1.237812 5 H s 16 0.946570 1 S px
50 0.779902 2 C px 17 0.772127 1 S py
18 0.746566 1 S pz 6 0.721847 1 S s
Vector 109 Occ=0.000000D+00 E= 2.701944D+00
MO Center= 7.8D-01, 1.5D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.560967 3 Cl d -1 123 0.525370 4 Cl d -2
22 0.495939 1 S s 49 -0.489191 2 C s
94 -0.455702 3 Cl d -1 124 0.418716 4 Cl d -1
128 -0.412385 4 Cl d -2 127 0.389971 4 Cl d 2
84 0.374362 3 Cl s 88 -0.361186 3 Cl d -2
Vector 110 Occ=0.000000D+00 E= 2.746664D+00
MO Center= 6.1D-01, 7.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.166586 2 C s 22 -1.695630 1 S s
134 -1.031637 5 H s 84 -0.891462 3 Cl s
119 -0.737233 4 Cl s 89 -0.563985 3 Cl d -1
47 -0.553291 2 C py 51 -0.513362 2 C py
46 0.501789 2 C px 94 0.504285 3 Cl d -1
Vector 111 Occ=0.000000D+00 E= 2.773400D+00
MO Center= 5.4D-01, 1.2D-01, 4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.051826 2 C s 84 -1.311715 3 Cl s
134 -1.235591 5 H s 46 -1.122028 2 C px
119 -0.921538 4 Cl s 50 0.762432 2 C px
135 0.589741 5 H s 16 -0.545112 1 S px
133 0.527107 5 H s 115 -0.501954 4 Cl pz
Vector 112 Occ=0.000000D+00 E= 2.781440D+00
MO Center= 8.0D-01, 1.7D-01, -6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.905335 3 Cl s 48 -0.809563 2 C pz
119 -0.812970 4 Cl s 52 0.788199 2 C pz
90 -0.728276 3 Cl d 0 125 0.723851 4 Cl d 0
95 0.627155 3 Cl d 0 130 -0.601855 4 Cl d 0
118 0.474764 4 Cl pz 83 0.457234 3 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.814467D+00
MO Center= -6.6D-01, -3.8D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.870838 5 H s 49 2.819355 2 C s
6 -2.585203 1 S s 84 -1.538986 3 Cl s
18 1.319737 1 S pz 133 -1.213889 5 H s
46 -1.114319 2 C px 142 0.898816 5 H pz
119 -0.879988 4 Cl s 47 -0.784843 2 C py
Vector 114 Occ=0.000000D+00 E= 2.839577D+00
MO Center= 1.7D-01, 1.0D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.862971 2 C pz 134 1.633875 5 H s
68 1.353491 3 Cl s 103 -1.191670 4 Cl s
6 -1.076942 1 S s 80 0.744116 3 Cl pz
61 -0.689732 2 C d 1 133 -0.691777 5 H s
96 0.598270 3 Cl d 1 135 -0.598278 5 H s
Vector 115 Occ=0.000000D+00 E= 2.929370D+00
MO Center= 2.0D-01, 3.3D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.598010 2 C s 49 2.251662 2 C s
68 -1.288194 3 Cl s 47 -1.238847 2 C py
22 -1.156133 1 S s 103 -1.142468 4 Cl s
84 -0.998347 3 Cl s 46 0.965759 2 C px
6 -0.888812 1 S s 43 0.864784 2 C py
Vector 116 Occ=0.000000D+00 E= 3.157228D+00
MO Center= -1.2D-01, 2.9D-01, 7.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.025234 2 C s 6 -2.056403 1 S s
49 -1.583699 2 C s 43 -1.501095 2 C py
16 -1.367161 1 S px 103 -1.311692 4 Cl s
68 -1.216654 3 Cl s 22 1.164054 1 S s
39 1.039657 2 C py 115 0.871417 4 Cl pz
Vector 117 Occ=0.000000D+00 E= 3.392358D+00
MO Center= -5.3D-02, 3.5D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.903903 2 C px 103 -1.721371 4 Cl s
49 -1.421720 2 C s 115 1.237232 4 Cl pz
38 -1.196126 2 C px 45 1.113767 2 C s
16 0.999666 1 S px 46 0.969290 2 C px
68 -0.951454 3 Cl s 60 0.852412 2 C d 0
Vector 118 Occ=0.000000D+00 E= 3.438188D+00
MO Center= 1.8D-02, 4.0D-01, -7.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.040970 3 Cl s 44 1.842826 2 C pz
80 1.449186 3 Cl pz 103 -1.265659 4 Cl s
61 -1.221999 2 C d 1 40 -1.173666 2 C pz
48 1.143702 2 C pz 78 -0.980355 3 Cl px
115 0.809784 4 Cl pz 113 0.787896 4 Cl px
Vector 119 Occ=0.000000D+00 E= 3.602387D+00
MO Center= -7.9D-02, 4.2D-01, 3.4D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.847583 2 C s 22 -1.259202 1 S s
84 -1.002033 3 Cl s 57 -0.948502 2 C d 2
119 -0.844734 4 Cl s 45 -0.822518 2 C s
51 -0.616350 2 C py 62 0.586049 2 C d 2
103 0.443324 4 Cl s 53 -0.427929 2 C d -2
Vector 120 Occ=0.000000D+00 E= 3.650879D+00
MO Center= -2.3D-01, 3.7D-01, -5.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.164680 2 C pz 49 -1.080675 2 C s
103 -1.042882 4 Cl s 54 0.922626 2 C d -1
59 -0.907579 2 C d -1 6 0.762685 1 S s
68 0.750741 3 Cl s 18 -0.671813 1 S pz
119 0.671021 4 Cl s 115 0.592900 4 Cl pz
Vector 121 Occ=0.000000D+00 E= 3.660608D+00
MO Center= -1.0D-01, 4.5D-01, 4.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.134174 3 Cl s 49 1.093820 2 C s
46 -0.943727 2 C px 84 -0.831031 3 Cl s
80 0.777058 3 Cl pz 48 0.721108 2 C pz
58 0.639357 2 C d -2 54 0.628009 2 C d -1
6 -0.610713 1 S s 57 0.588344 2 C d 2
Vector 122 Occ=0.000000D+00 E= 3.723224D+00
MO Center= -1.1D-01, 4.6D-01, 8.0D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.341733 1 S s 46 1.182437 2 C px
58 -0.893179 2 C d -2 53 0.854483 2 C d -2
55 -0.829661 2 C d 0 60 0.800584 2 C d 0
45 -0.683731 2 C s 49 -0.622725 2 C s
16 0.597079 1 S px 84 0.578437 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.752035D+00
MO Center= -3.6D-02, 4.5D-01, 2.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.134060 2 C d 1 61 -0.829099 2 C d 1
44 -0.522570 2 C pz 48 0.337309 2 C pz
77 0.292931 3 Cl pz 18 0.261382 1 S pz
67 0.252044 3 Cl s 6 -0.228723 1 S s
112 0.228116 4 Cl pz 40 0.223071 2 C pz
Vector 124 Occ=0.000000D+00 E= 3.915053D+00
MO Center= -1.8D+00, -9.7D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.059529 5 H py 141 -0.681698 5 H py
119 0.589820 4 Cl s 137 -0.567211 5 H px
84 -0.388632 3 Cl s 140 0.384043 5 H px
52 -0.333266 2 C pz 139 -0.332497 5 H pz
142 0.247089 5 H pz 20 0.238334 1 S py
Vector 125 Occ=0.000000D+00 E= 3.980666D+00
MO Center= -1.7D+00, -9.1D-01, -1.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.994900 1 S s 22 -0.905367 1 S s
137 -0.904586 5 H px 139 0.818672 5 H pz
142 -0.821957 5 H pz 140 0.586970 5 H px
135 -0.577450 5 H s 136 0.547582 5 H s
18 -0.488808 1 S pz 49 0.370279 2 C s
Vector 126 Occ=0.000000D+00 E= 4.061359D+00
MO Center= -1.7D+00, -9.2D-01, -1.2D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.549602 1 S s 49 -1.386581 2 C s
84 1.179187 3 Cl s 135 -1.146376 5 H s
142 -1.079977 5 H pz 139 0.937372 5 H pz
137 0.619074 5 H px 138 0.613320 5 H py
141 -0.592082 5 H py 18 -0.587977 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.245188D+00
MO Center= -1.6D+00, -5.4D-01, 4.4D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.007037 1 S s 3 -2.559496 1 S s
49 -2.339446 2 C s 5 -1.869111 1 S s
6 1.046324 1 S s 84 0.967377 3 Cl s
119 0.692867 4 Cl s 51 0.586891 2 C py
2 0.456571 1 S s 134 0.410067 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010172D+01
MO Center= 8.7D-01, 1.9D-01, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.513516 3 Cl s 65 -2.117507 3 Cl s
101 1.943296 4 Cl s 100 -1.637666 4 Cl s
67 -1.624304 3 Cl s 68 1.485065 3 Cl s
102 -1.259994 4 Cl s 103 1.171573 4 Cl s
84 -1.033482 3 Cl s 45 -0.976865 2 C s
Vector 129 Occ=0.000000D+00 E= 1.012683D+01
MO Center= 9.1D-01, 1.4D-01, 3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.515790 4 Cl s 100 -2.118631 4 Cl s
66 -1.947085 3 Cl s 65 1.639288 3 Cl s
102 -1.603233 4 Cl s 84 1.430147 3 Cl s
103 1.350002 4 Cl s 119 -1.270640 4 Cl s
67 1.234079 3 Cl s 68 -1.005150 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.767696D+01
MO Center= -1.7D+00, -5.4D-01, 6.2D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.171087 1 S py 8 -1.031831 1 S py
14 -0.807404 1 S py 10 -0.673140 1 S px
7 0.593151 1 S px 17 0.516394 1 S py
13 0.462410 1 S px 16 -0.283140 1 S px
20 -0.284254 1 S py 12 -0.263564 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.780475D+01
MO Center= -1.7D+00, -5.3D-01, 6.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.341193 1 S pz 9 -1.171356 1 S pz
15 -0.982382 1 S pz 18 0.881020 1 S pz
49 0.818687 2 C s 6 -0.511210 1 S s
10 -0.352844 1 S px 134 0.347475 5 H s
84 -0.340162 3 Cl s 21 -0.313791 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.795470D+01
MO Center= -1.6D+00, -5.3D-01, 6.3D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.176588 1 S px 7 -1.015528 1 S px
16 0.970807 1 S px 13 -0.938106 1 S px
22 -0.923767 1 S s 45 -0.825813 2 C s
11 0.733914 1 S py 6 0.729516 1 S s
49 0.693969 2 C s 8 -0.633433 1 S py
Vector 133 Occ=0.000000D+00 E= 2.366054D+01
MO Center= -1.3D-01, 4.7D-01, 3.7D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.179408 2 C s 36 2.024589 2 C s
49 1.628643 2 C s 45 -0.831157 2 C s
22 -0.805109 1 S s 41 0.575097 2 C s
84 -0.434265 3 Cl s 119 -0.373736 4 Cl s
51 -0.304888 2 C py 23 -0.259769 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611698D+01
MO Center= 8.7D-01, 1.9D-01, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.123284 3 Cl py 70 2.101506 3 Cl py
76 -1.491164 3 Cl py 72 -1.334953 3 Cl px
109 -1.337482 4 Cl pz 69 -1.321260 3 Cl px
106 -1.323506 4 Cl pz 107 1.256307 4 Cl px
104 1.243341 4 Cl px 74 -1.129116 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.612899D+01
MO Center= 9.1D-01, 1.4D-01, 3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.662525 4 Cl py 105 2.635310 4 Cl py
73 2.026503 3 Cl py 70 2.005924 3 Cl py
111 -1.870162 4 Cl py 76 -1.423984 3 Cl py
114 0.974616 4 Cl py 79 0.741989 3 Cl py
109 0.592825 4 Cl pz 106 0.586715 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.622267D+01
MO Center= 9.0D-01, 1.5D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.902866 4 Cl py 105 -1.885109 4 Cl py
73 1.799142 3 Cl py 70 1.782491 3 Cl py
107 -1.388716 4 Cl px 104 -1.375616 4 Cl px
111 1.347117 4 Cl py 76 -1.274530 3 Cl py
72 1.057463 3 Cl px 69 1.047551 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.628974D+01
MO Center= 8.9D-01, 1.8D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.340420 3 Cl px 69 2.320154 3 Cl px
107 2.047121 4 Cl px 104 2.029246 4 Cl px
75 -1.665373 3 Cl px 110 -1.455674 4 Cl px
109 -1.074078 4 Cl pz 106 -1.064807 4 Cl pz
74 1.030589 3 Cl pz 71 1.021747 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.707836D+01
MO Center= 8.8D-01, 1.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.952059 4 Cl pz 109 1.954355 4 Cl pz
104 1.842746 4 Cl px 107 1.845054 4 Cl px
71 1.711827 3 Cl pz 74 1.713537 3 Cl pz
69 -1.498274 3 Cl px 72 -1.499973 3 Cl px
112 -1.488956 4 Cl pz 110 -1.402600 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.735215D+01
MO Center= 8.6D-01, 1.9D-01, -2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.485109 3 Cl pz 74 2.482554 3 Cl pz
106 -2.021472 4 Cl pz 109 -2.019687 4 Cl pz
77 -1.917778 3 Cl pz 49 1.837397 2 C s
112 1.556417 4 Cl pz 80 1.334722 3 Cl pz
45 -1.287494 2 C s 69 -1.099886 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895445D+02
MO Center= -1.7D+00, -5.4D-01, 6.2D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880356 1 S s 1 -1.538727 1 S s
3 -1.363785 1 S s 4 0.908744 1 S s
49 -0.519854 2 C s 5 -0.411090 1 S s
6 0.235425 1 S s 84 0.218992 3 Cl s
119 0.162584 4 Cl s 51 0.130599 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162089D+02
MO Center= 8.7D-01, 2.0D-01, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.558542 3 Cl s 63 -1.253392 3 Cl s
65 -1.181494 3 Cl s 99 1.117819 4 Cl s
98 -0.898991 4 Cl s 100 -0.847179 4 Cl s
66 0.806678 3 Cl s 101 0.578221 4 Cl s
67 -0.382851 3 Cl s 68 0.346057 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162292D+02
MO Center= 9.1D-01, 1.4D-01, 4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.558647 4 Cl s 98 -1.253415 4 Cl s
100 -1.181950 4 Cl s 64 -1.118003 3 Cl s
63 0.899031 3 Cl s 65 0.848011 3 Cl s
101 0.807213 4 Cl s 66 -0.579325 3 Cl s
102 -0.378028 4 Cl s 84 0.326775 3 Cl s
center of mass
--------------
x = 0.09688411 y = -0.01409851 z = 0.00032366
moments of inertia (a.u.)
------------------
602.745674634675 -140.609235714590 -15.469189100533
-140.609235714590 1068.828026294572 35.154482556619
-15.469189100533 35.154482556619 576.331885907568
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.095951 -1.165658 -1.165658 2.235365
1 0 1 0 -0.354396 0.841640 0.841640 -2.037675
1 0 0 1 -0.366858 0.354352 0.354352 -1.075562
2 2 0 0 -41.858124 -152.980784 -152.980784 264.103444
2 1 1 0 -0.073888 -36.448510 -36.448510 72.823132
2 1 0 1 0.852588 -5.190902 -5.190902 11.234392
2 0 2 0 -40.806803 -34.964997 -34.964997 29.123191
2 0 1 1 1.036737 8.024265 8.024265 -15.011793
2 0 0 2 -40.755400 -154.811751 -154.811751 268.868102
Line search:
step= 1.00 grad=-4.1D-03 hess= 2.6D-04 energy= -1357.266974 mode=restrict
new step= 4.00 predicted energy= -1357.275330
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 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.63379939 -0.49861586 0.06781759
2 C 6.0000 -0.14766679 0.56592074 0.03275860
3 Cl 17.0000 0.75895990 0.23440249 -1.52544815
4 Cl 17.0000 0.89920087 -0.01688536 1.44703602
5 H 1.0000 -1.65695635 -0.98695552 -1.16013827
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.6675568216
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9354412548 -3.5366102770 -2.2894244845
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 301.5
Time prior to 1st pass: 301.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2667372983 -1.61D+03 8.55D-03 2.81D-02 302.9
d= 0,ls=0.0,diis 2 -1357.2737794661 -7.04D-03 1.65D-03 1.44D-03 304.2
d= 0,ls=0.0,diis 3 -1357.2742429285 -4.63D-04 3.82D-04 9.63D-04 305.5
d= 0,ls=0.0,diis 4 -1357.2743746735 -1.32D-04 1.78D-04 1.22D-04 306.8
d= 0,ls=0.0,diis 5 -1357.2743989875 -2.43D-05 6.76D-05 1.58D-05 308.2
d= 0,ls=0.0,diis 6 -1357.2744016504 -2.66D-06 2.59D-05 2.50D-07 309.4
d= 0,ls=0.0,diis 7 -1357.2744017676 -1.17D-07 7.41D-06 6.96D-08 310.8
Total DFT energy = -1357.274401767587
One electron energy = -2379.867458924711
Coulomb energy = 862.012442431727
Exchange-Corr. energy = -88.086942096191
Nuclear repulsion energy = 248.667556821588
Numeric. integr. density = 58.000007063527
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024906D+02
MO Center= 7.6D-01, 2.3D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024788D+02
MO Center= 9.0D-01, -1.7D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972351D+01
MO Center= -1.6D+00, -5.0D-01, 6.8D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654396 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.044323D+01
MO Center= -1.5D-01, 5.7D-01, 3.3D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564153 2 C s 37 0.464352 2 C s
49 0.026912 2 C s
Vector 5 Occ=2.000000D+00 E=-9.632448D+00
MO Center= 7.6D-01, 2.3D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616100 3 Cl s 65 0.496338 3 Cl s
64 -0.327298 3 Cl s 63 -0.121983 3 Cl s
67 0.050278 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.620866D+00
MO Center= 9.0D-01, -1.7D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616106 4 Cl s 100 0.496334 4 Cl s
99 -0.327298 4 Cl s 98 -0.121983 4 Cl s
102 0.050274 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.089879D+00
MO Center= -1.6D+00, -5.0D-01, 6.6D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598006 1 S s 3 0.515922 1 S s
2 -0.320402 1 S s 1 -0.119718 1 S s
5 0.046682 1 S s 49 0.042232 2 C s
Vector 8 Occ=2.000000D+00 E=-7.356886D+00
MO Center= 7.6D-01, 2.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.065974 3 Cl pz 69 -0.599749 3 Cl px
74 0.288962 3 Cl pz 70 0.192934 3 Cl py
72 -0.162579 3 Cl px 73 0.052299 3 Cl py
77 0.039776 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.351388D+00
MO Center= 7.6D-01, 2.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.082596 3 Cl px 71 0.600894 3 Cl pz
72 0.293348 3 Cl px 74 0.162822 3 Cl pz
70 0.045316 3 Cl py 75 0.039129 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.351058D+00
MO Center= 7.6D-01, 2.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.223066 3 Cl py 73 0.331402 3 Cl py
71 -0.190622 3 Cl pz 69 0.054617 3 Cl px
74 -0.051652 3 Cl pz 76 0.044161 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.345145D+00
MO Center= 9.0D-01, -1.7D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.965746 4 Cl pz 104 0.688166 4 Cl px
105 -0.356389 4 Cl py 109 0.261789 4 Cl pz
107 0.186545 4 Cl px 108 -0.096607 4 Cl py
112 0.036034 4 Cl pz 110 0.025654 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.339871D+00
MO Center= 9.0D-01, -1.7D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.012834 4 Cl px 106 -0.713239 4 Cl pz
107 0.274445 4 Cl px 109 -0.193264 4 Cl pz
110 0.036646 4 Cl px 112 -0.025833 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.339441D+00
MO Center= 9.0D-01, -1.7D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.186380 4 Cl py 108 0.321461 4 Cl py
106 0.304246 4 Cl pz 104 0.187415 4 Cl px
109 0.082439 4 Cl pz 107 0.050784 4 Cl px
111 0.042851 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.011470D+00
MO Center= -1.6D+00, -5.0D-01, 6.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.466798 1 S pz 11 0.416437 1 S py
10 0.332836 1 S px 9 0.249661 1 S pz
8 0.222728 1 S py 7 0.178028 1 S px
15 0.036845 1 S pz 14 0.033138 1 S py
13 0.026815 1 S px
Vector 15 Occ=2.000000D+00 E=-6.008715D+00
MO Center= -1.6D+00, -5.0D-01, 6.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.491631 1 S pz 10 0.483165 1 S px
9 -0.263162 1 S pz 7 0.258631 1 S px
11 0.164725 1 S py 8 0.088187 1 S py
13 0.037886 1 S px 15 -0.037991 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.005223D+00
MO Center= -1.6D+00, -5.0D-01, 6.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.549518 1 S py 10 -0.397601 1 S px
8 0.294383 1 S py 7 -0.212997 1 S px
12 -0.206678 1 S pz 9 -0.110731 1 S pz
14 0.041051 1 S py 13 -0.029861 1 S px
Vector 17 Occ=2.000000D+00 E=-7.888642D-01
MO Center= 3.8D-01, 1.6D-01, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.381888 3 Cl s 68 0.350219 3 Cl s
102 0.307092 4 Cl s 103 0.284175 4 Cl s
49 -0.263972 2 C s 66 -0.259533 3 Cl s
41 0.239506 2 C s 101 -0.209453 4 Cl s
5 0.159722 1 S s 22 0.143569 1 S s
Vector 18 Occ=2.000000D+00 E=-7.197531D-01
MO Center= 7.4D-01, 1.2D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.464417 4 Cl s 103 0.421235 4 Cl s
67 -0.411198 3 Cl s 68 -0.373376 3 Cl s
101 -0.311389 4 Cl s 66 0.275034 3 Cl s
100 -0.154708 4 Cl s 65 0.136673 3 Cl s
99 0.078637 4 Cl s 44 0.072974 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.554042D-01
MO Center= -1.0D+00, -3.5D-01, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.550106 1 S s 6 0.350866 1 S s
4 -0.315928 1 S s 102 -0.193375 4 Cl s
67 -0.190196 3 Cl s 103 -0.183158 4 Cl s
68 -0.180847 3 Cl s 3 -0.171104 1 S s
49 -0.160297 2 C s 101 0.128714 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.672843D-01
MO Center= -1.8D-01, -4.6D-02, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.364614 2 C s 45 0.323719 2 C s
103 -0.220593 4 Cl s 49 -0.214405 2 C s
68 -0.206640 3 Cl s 5 -0.202557 1 S s
102 -0.198703 4 Cl s 67 -0.178349 3 Cl s
6 -0.153789 1 S s 80 0.143817 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.320991D-01
MO Center= -4.8D-01, -1.2D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.246729 1 S pz 80 -0.231999 3 Cl pz
134 -0.165640 5 H s 68 0.153687 3 Cl s
71 0.151621 3 Cl pz 6 0.146325 1 S s
15 0.138113 1 S pz 17 0.131786 1 S py
78 0.130049 3 Cl px 5 0.128322 1 S s
Vector 22 Occ=2.000000D+00 E=-2.920497D-01
MO Center= 2.6D-01, 6.2D-02, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.276498 4 Cl pz 78 -0.241178 3 Cl px
106 -0.179840 4 Cl pz 44 -0.154845 2 C pz
17 0.153836 1 S py 69 0.151531 3 Cl px
42 -0.148370 2 C px 103 0.142333 4 Cl s
118 0.140486 4 Cl pz 113 0.136963 4 Cl px
Vector 23 Occ=2.000000D+00 E=-2.619526D-01
MO Center= 2.9D-02, 1.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.332997 3 Cl py 49 -0.241809 2 C s
70 -0.206861 3 Cl py 82 0.200039 3 Cl py
16 -0.194610 1 S px 114 0.190611 4 Cl py
6 0.171683 1 S s 76 0.154319 3 Cl py
22 0.151867 1 S s 43 0.148844 2 C py
Vector 24 Occ=2.000000D+00 E=-2.469490D-01
MO Center= -8.3D-02, -9.0D-02, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.270818 3 Cl pz 6 0.241578 1 S s
114 -0.227303 4 Cl py 18 0.210149 1 S pz
113 0.183566 4 Cl px 71 -0.170211 3 Cl pz
5 0.168303 1 S s 83 0.161254 3 Cl pz
134 -0.142841 5 H s 105 0.141377 4 Cl py
Vector 25 Occ=2.000000D+00 E=-2.031214D-01
MO Center= 5.2D-01, 6.8D-03, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.310725 4 Cl px 79 0.290838 3 Cl py
114 -0.264071 4 Cl py 116 -0.214017 4 Cl px
82 0.203175 3 Cl py 104 0.193800 4 Cl px
17 -0.189120 1 S py 117 -0.183118 4 Cl py
70 -0.177807 3 Cl py 105 0.161876 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.883451D-01
MO Center= 1.7D-01, -1.9D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.253487 3 Cl px 79 0.250090 3 Cl py
114 -0.225044 4 Cl py 82 0.184829 3 Cl py
18 -0.176975 1 S pz 81 0.175754 3 Cl px
115 -0.164090 4 Cl pz 69 -0.157216 3 Cl px
117 -0.156532 4 Cl py 113 0.154119 4 Cl px
Vector 27 Occ=2.000000D+00 E=-1.800746D-01
MO Center= 6.0D-01, 8.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.332874 3 Cl px 115 0.323718 4 Cl pz
80 0.252859 3 Cl pz 81 0.253125 3 Cl px
118 0.227070 4 Cl pz 69 -0.202966 3 Cl px
106 -0.197976 4 Cl pz 113 -0.186659 4 Cl px
83 0.185419 3 Cl pz 75 0.154724 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.409363D-01
MO Center= -8.7D-01, -2.6D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.359573 1 S px 17 -0.296109 1 S py
19 0.224213 1 S px 114 0.220188 4 Cl py
49 0.209301 2 C s 20 -0.202213 1 S py
13 0.176079 1 S px 117 0.175419 4 Cl py
113 0.166013 4 Cl px 79 0.149051 3 Cl py
Vector 29 Occ=2.000000D+00 E=-5.157376D-02
MO Center= -2.5D-01, 3.4D-01, 5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.550858 2 C s 45 0.409026 2 C s
47 0.314480 2 C py 17 -0.259753 1 S py
43 0.260601 2 C py 22 -0.255407 1 S s
41 0.247490 2 C s 20 -0.201397 1 S py
114 -0.184995 4 Cl py 39 0.178811 2 C py
Vector 30 Occ=0.000000D+00 E= 1.255982D-01
MO Center= -2.4D+00, -1.7D+00, -2.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.432041 1 S s 49 -6.142450 2 C s
136 -4.940721 5 H s 84 2.722762 3 Cl s
25 -1.908461 1 S pz 51 1.366627 2 C py
23 1.188781 1 S px 119 0.955803 4 Cl s
52 0.870389 2 C pz 85 -0.679078 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.601016D-01
MO Center= -6.3D-01, -6.1D-01, -1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.377710 3 Cl s 49 -3.520929 2 C s
23 -2.029987 1 S px 87 2.000403 3 Cl pz
50 -1.842859 2 C px 119 1.625083 4 Cl s
24 -1.557572 1 S py 136 -1.441756 5 H s
85 -1.224897 3 Cl px 52 1.196830 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.667141D-01
MO Center= -2.7D-01, 3.6D-01, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.848164 2 C s 22 -6.067747 1 S s
84 -4.640383 3 Cl s 51 -2.497436 2 C py
23 -1.832212 1 S px 87 -1.662205 3 Cl pz
52 -1.556390 2 C pz 24 -1.320633 1 S py
85 1.027840 3 Cl px 119 -0.663584 4 Cl s
Vector 33 Occ=0.000000D+00 E= 1.671231D-01
MO Center= 3.1D-01, -4.4D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.062671 2 C s 119 -2.524770 4 Cl s
122 1.585882 4 Cl pz 22 1.351602 1 S s
136 -1.330757 5 H s 50 1.139568 2 C px
120 1.039963 4 Cl px 84 -0.840345 3 Cl s
87 -0.700241 3 Cl pz 23 -0.541833 1 S px
Vector 34 Occ=0.000000D+00 E= 1.786798D-01
MO Center= -1.1D+00, 1.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.174885 2 C s 22 -5.836054 1 S s
119 -4.429820 4 Cl s 51 -2.439563 2 C py
136 1.735197 5 H s 122 1.546640 4 Cl pz
84 -1.375822 3 Cl s 52 1.294444 2 C pz
120 1.284358 4 Cl px 24 -1.056058 1 S py
Vector 35 Occ=0.000000D+00 E= 1.869858D-01
MO Center= -1.2D+00, -1.2D+00, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.546112 2 C s 119 -2.534728 4 Cl s
24 1.648366 1 S py 52 1.432343 2 C pz
25 -1.388409 1 S pz 50 1.191457 2 C px
51 -1.153374 2 C py 122 0.983731 4 Cl pz
20 -0.899078 1 S py 23 -0.688515 1 S px
Vector 36 Occ=0.000000D+00 E= 2.041012D-01
MO Center= -3.5D-01, 9.9D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.079669 2 C s 22 -7.378944 1 S s
84 -4.466248 3 Cl s 136 3.824527 5 H s
119 -3.245439 4 Cl s 25 3.173606 1 S pz
51 -2.977746 2 C py 52 -1.346144 2 C pz
87 -1.254079 3 Cl pz 24 1.172160 1 S py
Vector 37 Occ=0.000000D+00 E= 2.217300D-01
MO Center= 5.3D-01, 8.6D-03, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.642214 2 C s 22 -4.342278 1 S s
119 -2.290035 4 Cl s 84 -2.220904 3 Cl s
51 -1.869480 2 C py 23 -1.541945 1 S px
85 1.108617 3 Cl px 86 -1.046111 3 Cl py
136 0.940576 5 H s 120 0.855505 4 Cl px
Vector 38 Occ=0.000000D+00 E= 2.247020D-01
MO Center= 6.2D-01, -1.5D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.753573 2 C s 22 -4.765454 1 S s
51 -2.154616 2 C py 119 -1.760209 4 Cl s
136 1.753145 5 H s 121 1.598386 4 Cl py
84 -1.386901 3 Cl s 25 1.203720 1 S pz
86 0.814117 3 Cl py 85 0.762782 3 Cl px
Vector 39 Occ=0.000000D+00 E= 2.331857D-01
MO Center= 1.1D-01, 3.4D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.455839 2 C s 22 -2.856101 1 S s
51 -1.719322 2 C py 119 -1.645722 4 Cl s
23 -1.608972 1 S px 84 -1.473537 3 Cl s
87 -1.317954 3 Cl pz 135 1.108212 5 H s
121 -1.074743 4 Cl py 86 1.058498 3 Cl py
Vector 40 Occ=0.000000D+00 E= 2.472960D-01
MO Center= -3.5D-01, -9.2D-02, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.588542 2 C s 22 -9.374798 1 S s
84 -5.899872 3 Cl s 136 5.368364 5 H s
51 -3.925343 2 C py 119 -3.143125 4 Cl s
25 2.357294 1 S pz 52 -2.247813 2 C pz
85 1.715827 3 Cl px 122 1.723476 4 Cl pz
Vector 41 Occ=0.000000D+00 E= 2.521957D-01
MO Center= 1.3D-01, -2.1D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.365541 5 H s 22 3.998834 1 S s
25 -3.386219 1 S pz 120 -1.916837 4 Cl px
122 1.455299 4 Cl pz 50 1.386732 2 C px
23 -1.159479 1 S px 21 1.062526 1 S pz
24 -1.032684 1 S py 85 0.949881 3 Cl px
Vector 42 Occ=0.000000D+00 E= 2.537271D-01
MO Center= 2.0D-01, 3.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.544763 2 C s 84 -3.970215 3 Cl s
136 -2.164882 5 H s 52 -1.870958 2 C pz
23 -1.765602 1 S px 87 -1.743779 3 Cl pz
50 1.721970 2 C px 86 -1.200815 3 Cl py
51 -1.132890 2 C py 45 -1.029401 2 C s
Vector 43 Occ=0.000000D+00 E= 2.640859D-01
MO Center= 1.8D-01, 1.1D+00, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.324709 2 C px 22 4.397895 1 S s
119 -3.798136 4 Cl s 84 -3.591788 3 Cl s
24 1.258574 1 S py 49 1.188148 2 C s
20 0.715320 1 S py 136 0.680167 5 H s
83 -0.674842 3 Cl pz 121 -0.674303 4 Cl py
Vector 44 Occ=0.000000D+00 E= 2.736088D-01
MO Center= -6.5D-01, 5.0D-01, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.299647 2 C s 22 -5.505071 1 S s
119 -4.740867 4 Cl s 52 4.363399 2 C pz
23 -1.829597 1 S px 121 -1.642054 4 Cl py
84 1.444541 3 Cl s 6 0.983427 1 S s
120 0.931169 4 Cl px 24 -0.913524 1 S py
Vector 45 Occ=0.000000D+00 E= 2.849200D-01
MO Center= -6.7D-01, 5.0D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.396305 1 S s 119 -5.748279 4 Cl s
52 4.822200 2 C pz 50 3.214300 2 C px
136 -1.989535 5 H s 25 -1.868189 1 S pz
51 -1.744031 2 C py 23 1.520526 1 S px
24 1.431441 1 S py 84 1.329439 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.978557D-01
MO Center= -5.8D-01, 3.7D-02, -2.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.864746 2 C s 84 -5.098576 3 Cl s
50 4.563179 2 C px 119 -3.147055 4 Cl s
24 1.912655 1 S py 52 -1.853169 2 C pz
19 -1.363039 1 S px 136 1.255276 5 H s
87 -1.232554 3 Cl pz 46 -1.174382 2 C px
Vector 47 Occ=0.000000D+00 E= 3.092309D-01
MO Center= -3.3D-01, -2.5D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.040601 3 Cl s 49 -3.673518 2 C s
135 2.226811 5 H s 52 2.155748 2 C pz
21 1.655146 1 S pz 51 1.634461 2 C py
22 -1.526180 1 S s 87 1.436857 3 Cl pz
85 -1.267337 3 Cl px 136 -1.229223 5 H s
Vector 48 Occ=0.000000D+00 E= 3.250307D-01
MO Center= 5.5D-01, 7.9D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.184219 2 C s 119 -8.835761 4 Cl s
84 -8.395017 3 Cl s 22 5.212251 1 S s
50 4.604767 2 C px 122 2.492209 4 Cl pz
87 -2.395508 3 Cl pz 120 1.837966 4 Cl px
23 1.499346 1 S px 85 1.342617 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.420145D-01
MO Center= 2.5D-01, 1.3D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.447074 2 C s 119 -12.052369 4 Cl s
22 -6.263725 1 S s 51 -4.279514 2 C py
52 3.566310 2 C pz 122 3.047690 4 Cl pz
120 2.106565 4 Cl px 84 1.852035 3 Cl s
23 -1.283665 1 S px 68 -1.098242 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.760977D-01
MO Center= -5.2D-01, 5.7D-01, 9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 38.629754 2 C s 84 -18.485883 3 Cl s
22 -17.572923 1 S s 51 -8.053235 2 C py
119 -6.919554 4 Cl s 52 -4.897771 2 C pz
87 -4.108146 3 Cl pz 136 3.879815 5 H s
23 -2.848357 1 S px 85 2.707204 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.767619D-01
MO Center= -1.9D+00, -5.6D-01, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.292169 2 C s 22 -4.893036 1 S s
84 -3.503448 3 Cl s 25 2.954576 1 S pz
21 -2.589474 1 S pz 136 1.894773 5 H s
51 -1.542685 2 C py 23 -1.318211 1 S px
52 -1.244983 2 C pz 119 -1.072006 4 Cl s
Vector 52 Occ=0.000000D+00 E= 4.932953D-01
MO Center= -1.7D+00, -4.3D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.680812 1 S s 19 2.640211 1 S px
49 -2.500443 2 C s 25 -1.496561 1 S pz
136 -1.364841 5 H s 23 -1.141020 1 S px
50 1.143250 2 C px 84 1.053622 3 Cl s
16 -0.851406 1 S px 21 0.844019 1 S pz
Vector 53 Occ=0.000000D+00 E= 4.956418D-01
MO Center= -1.5D+00, -7.3D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.697005 2 C s 22 -5.814439 1 S s
84 -2.969874 3 Cl s 20 -2.755728 1 S py
136 1.737945 5 H s 51 -1.639090 2 C py
24 1.398943 1 S py 52 -1.251739 2 C pz
25 1.132543 1 S pz 135 0.902344 5 H s
Vector 54 Occ=0.000000D+00 E= 5.252805D-01
MO Center= -3.9D-01, -3.1D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.826429 4 Cl s 49 2.786855 2 C s
135 -1.472920 5 H s 122 1.065725 4 Cl pz
51 -1.039992 2 C py 19 -0.931070 1 S px
120 0.805828 4 Cl px 136 0.773152 5 H s
20 -0.741962 1 S py 52 0.591082 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.586772D-01
MO Center= -7.0D-01, -2.8D-01, 2.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.631556 2 C s 22 -2.494781 1 S s
119 -2.376104 4 Cl s 52 1.064845 2 C pz
51 -0.877827 2 C py 83 -0.810315 3 Cl pz
21 0.698319 1 S pz 120 0.666741 4 Cl px
48 -0.649969 2 C pz 135 0.647785 5 H s
Vector 56 Occ=0.000000D+00 E= 5.820195D-01
MO Center= -3.2D-01, -3.3D-01, -4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.634252 5 H s 21 1.545458 1 S pz
22 -1.359845 1 S s 84 -1.274224 3 Cl s
52 -1.218602 2 C pz 83 -1.155885 3 Cl pz
49 1.142935 2 C s 81 1.081603 3 Cl px
45 1.053297 2 C s 20 1.012209 1 S py
Vector 57 Occ=0.000000D+00 E= 5.972686D-01
MO Center= 1.7D-01, -1.5D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.570486 5 H s 21 1.331030 1 S pz
136 -1.296481 5 H s 45 -1.230210 2 C s
118 -1.222459 4 Cl pz 19 1.120490 1 S px
22 1.009738 1 S s 25 -0.914856 1 S pz
20 0.883397 1 S py 116 -0.881884 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.024638D-01
MO Center= 2.2D-01, 1.1D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.139245 4 Cl s 52 2.036437 2 C pz
22 1.789466 1 S s 84 1.666458 3 Cl s
118 1.421425 4 Cl pz 83 1.191466 3 Cl pz
136 -1.187862 5 H s 25 -0.824204 1 S pz
50 0.683874 2 C px 20 0.624933 1 S py
Vector 59 Occ=0.000000D+00 E= 6.140570D-01
MO Center= -2.6D-01, -8.5D-02, -6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.676544 2 C s 84 -4.410354 3 Cl s
119 -4.086805 4 Cl s 22 -2.922540 1 S s
51 -2.347586 2 C py 50 1.761774 2 C px
136 1.717504 5 H s 135 -1.468542 5 H s
83 -1.212537 3 Cl pz 19 -1.144456 1 S px
Vector 60 Occ=0.000000D+00 E= 6.345112D-01
MO Center= 6.9D-01, 2.4D-01, -4.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.632156 1 S s 50 1.287917 2 C px
46 -1.198013 2 C px 118 -1.097690 4 Cl pz
83 0.899632 3 Cl pz 49 -0.790135 2 C s
82 -0.753304 3 Cl py 117 -0.755101 4 Cl py
122 0.676342 4 Cl pz 136 -0.638788 5 H s
Vector 61 Occ=0.000000D+00 E= 6.419480D-01
MO Center= 9.7D-01, 5.9D-02, -4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.642374 1 S s 49 -2.585255 2 C s
136 -1.817056 5 H s 84 1.515908 3 Cl s
117 1.361368 4 Cl py 83 1.219344 3 Cl pz
51 1.126337 2 C py 81 1.120837 3 Cl px
85 -1.093643 3 Cl px 82 1.002118 3 Cl py
Vector 62 Occ=0.000000D+00 E= 6.517151D-01
MO Center= 8.9D-01, 1.8D-02, 6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.387442 2 C s 116 1.738430 4 Cl px
84 -1.499381 3 Cl s 119 -1.301075 4 Cl s
22 -1.256277 1 S s 120 -1.138351 4 Cl px
85 1.077055 3 Cl px 81 -1.013739 3 Cl px
122 0.878628 4 Cl pz 113 -0.690489 4 Cl px
Vector 63 Occ=0.000000D+00 E= 6.585450D-01
MO Center= 6.2D-01, 1.9D-02, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.962812 2 C s 22 -3.497492 1 S s
84 -3.054929 3 Cl s 119 -3.030490 4 Cl s
51 -2.174473 2 C py 82 -1.638247 3 Cl py
136 1.596998 5 H s 86 1.326368 3 Cl py
117 1.133169 4 Cl py 48 -0.911218 2 C pz
Vector 64 Occ=0.000000D+00 E= 6.679420D-01
MO Center= 3.5D-01, 1.4D-01, 4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.748407 2 C s 119 -1.892603 4 Cl s
51 -1.519441 2 C py 84 -1.172231 3 Cl s
46 1.165467 2 C px 22 -0.932581 1 S s
135 -0.913270 5 H s 117 -0.880718 4 Cl py
45 -0.873461 2 C s 122 0.763292 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.816758D-01
MO Center= 2.7D-01, 1.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.449800 2 C s 45 -1.559375 2 C s
119 -1.412932 4 Cl s 48 1.079498 2 C pz
51 -1.059473 2 C py 83 1.046957 3 Cl pz
46 -0.736173 2 C px 81 -0.724582 3 Cl px
50 0.697325 2 C px 84 -0.667245 3 Cl s
Vector 66 Occ=0.000000D+00 E= 6.913484D-01
MO Center= 2.1D-01, 1.1D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.367653 4 Cl s 48 1.262664 2 C pz
49 1.041340 2 C s 118 0.820483 4 Cl pz
22 0.726267 1 S s 116 0.698051 4 Cl px
45 0.649218 2 C s 84 -0.508201 3 Cl s
52 -0.482664 2 C pz 103 -0.449430 4 Cl s
Vector 67 Occ=0.000000D+00 E= 7.232717D-01
MO Center= 2.4D-01, 1.3D-02, -5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.577359 2 C s 22 -3.590383 1 S s
119 -2.550394 4 Cl s 84 -2.346892 3 Cl s
136 2.010904 5 H s 135 -1.509592 5 H s
51 -1.462691 2 C py 25 1.221671 1 S pz
20 -1.131479 1 S py 21 -1.114885 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.376374D-01
MO Center= 7.0D-01, 1.5D-02, 5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.930275 2 C s 22 -2.222758 1 S s
84 -2.061208 3 Cl s 136 1.229564 5 H s
51 -0.947055 2 C py 119 -0.948611 4 Cl s
21 -0.895347 1 S pz 25 0.742606 1 S pz
135 -0.599223 5 H s 83 -0.540105 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.492647D-01
MO Center= 2.5D-01, 1.4D-01, -4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.856873 4 Cl s 49 -3.216316 2 C s
22 -1.549905 1 S s 48 -1.494285 2 C pz
118 -1.050436 4 Cl pz 50 -0.960871 2 C px
116 -0.800141 4 Cl px 122 -0.766554 4 Cl pz
6 0.751684 1 S s 51 0.680045 2 C py
Vector 70 Occ=0.000000D+00 E= 7.603332D-01
MO Center= 2.8D-01, 3.9D-02, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.770993 3 Cl s 49 3.462611 2 C s
22 1.547139 1 S s 119 -1.064580 4 Cl s
48 -0.994360 2 C pz 50 0.961408 2 C px
83 -0.895896 3 Cl pz 46 0.870183 2 C px
19 0.858045 1 S px 87 -0.844527 3 Cl pz
Vector 71 Occ=0.000000D+00 E= 8.103690D-01
MO Center= -1.0D+00, -3.1D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.535254 2 C s 84 -4.185359 3 Cl s
6 -2.870229 1 S s 135 1.455194 5 H s
119 -1.398723 4 Cl s 50 1.373071 2 C px
51 -1.182996 2 C py 5 1.067640 1 S s
87 -1.014912 3 Cl pz 52 -0.882873 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.640863D-01
MO Center= 2.4D-02, -7.8D-02, 1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.061241 2 C s 21 0.965476 1 S pz
119 0.925708 4 Cl s 81 -0.771997 3 Cl px
6 0.756095 1 S s 48 -0.744554 2 C pz
83 -0.745096 3 Cl pz 116 0.697842 4 Cl px
25 -0.693194 1 S pz 118 -0.603073 4 Cl pz
Vector 73 Occ=0.000000D+00 E= 8.932526D-01
MO Center= 3.2D-01, 2.7D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.105732 2 C s 119 -3.441604 4 Cl s
22 -2.164659 1 S s 47 -0.978489 2 C py
122 0.923640 4 Cl pz 48 0.918970 2 C pz
51 -0.837895 2 C py 116 0.693020 4 Cl px
84 -0.683978 3 Cl s 82 0.624961 3 Cl py
Vector 74 Occ=0.000000D+00 E= 8.983410D-01
MO Center= -2.2D-01, 5.0D-01, -8.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.490679 2 C s 84 -4.858444 3 Cl s
22 -4.822020 1 S s 119 -2.601820 4 Cl s
46 1.591133 2 C px 51 -1.438271 2 C py
136 1.411194 5 H s 47 -1.170398 2 C py
87 -1.058402 3 Cl pz 6 1.001244 1 S s
Vector 75 Occ=0.000000D+00 E= 9.236250D-01
MO Center= 1.2D-01, 3.1D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.475990 2 C s 22 -5.001245 1 S s
84 -3.763739 3 Cl s 51 -1.725478 2 C py
6 -1.589641 1 S s 119 -1.445322 4 Cl s
47 -1.397777 2 C py 23 -1.331019 1 S px
46 -1.129071 2 C px 135 1.054331 5 H s
Vector 76 Occ=0.000000D+00 E= 9.622378D-01
MO Center= -8.8D-01, -3.2D-02, 7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.331828 2 C s 119 -4.996025 4 Cl s
84 -3.779358 3 Cl s 6 -3.719490 1 S s
51 -2.148306 2 C py 50 1.966024 2 C px
46 -1.874244 2 C px 134 1.513517 5 H s
5 1.172311 1 S s 122 1.153295 4 Cl pz
Vector 77 Occ=0.000000D+00 E= 9.707102D-01
MO Center= -5.7D-02, 3.2D-02, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.155337 2 C s 84 -3.133624 3 Cl s
119 -2.245739 4 Cl s 45 1.748053 2 C s
50 1.721762 2 C px 46 -1.415237 2 C px
6 -1.341514 1 S s 24 1.014609 1 S py
20 -0.914005 1 S py 25 0.838352 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.916972D-01
MO Center= -5.7D-02, 3.2D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.249517 2 C s 84 -5.049977 3 Cl s
52 -2.726726 2 C pz 22 -2.280519 1 S s
48 1.850768 2 C pz 68 1.339689 3 Cl s
103 -1.197636 4 Cl s 136 1.126662 5 H s
25 0.932355 1 S pz 85 0.896672 3 Cl px
Vector 79 Occ=0.000000D+00 E= 1.034527D+00
MO Center= -1.2D+00, -1.9D-01, -9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.194263 2 C s 22 -5.910688 1 S s
84 -4.636120 3 Cl s 6 -4.050386 1 S s
119 -4.038638 4 Cl s 51 -3.681037 2 C py
5 1.773407 1 S s 19 -1.497391 1 S px
122 0.971262 4 Cl pz 87 -0.886092 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.048762D+00
MO Center= -1.3D+00, -6.6D-01, -6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.102281 2 C pz 84 -1.042085 3 Cl s
141 -0.946815 5 H py 52 -0.937487 2 C pz
119 0.747881 4 Cl s 68 0.654595 3 Cl s
140 0.640112 5 H px 32 -0.514698 1 S d -1
25 0.425179 1 S pz 21 -0.405597 1 S pz
Vector 81 Occ=0.000000D+00 E= 1.085733D+00
MO Center= -1.3D+00, -5.8D-01, -7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.345280 2 C s 84 -5.030907 3 Cl s
22 -2.906239 1 S s 6 -2.687606 1 S s
51 -1.613285 2 C py 52 -1.454694 2 C pz
19 -1.390247 1 S px 87 -1.202549 3 Cl pz
5 1.089986 1 S s 135 1.022298 5 H s
Vector 82 Occ=0.000000D+00 E= 1.178908D+00
MO Center= -8.9D-02, -4.3D-02, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.428410 2 C s 22 4.169735 1 S s
45 3.874868 2 C s 6 -2.703494 1 S s
41 -1.786798 2 C s 23 1.671093 1 S px
47 -1.552580 2 C py 51 1.216888 2 C py
19 -1.066781 1 S px 102 -0.898802 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.274619D+00
MO Center= -4.8D-02, 2.1D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.847797 2 C s 22 -2.674709 1 S s
84 -1.403162 3 Cl s 103 -1.248080 4 Cl s
47 -1.028192 2 C py 102 0.962841 4 Cl s
62 -0.925828 2 C d 2 23 -0.732957 1 S px
45 -0.686938 2 C s 51 -0.684278 2 C py
Vector 84 Occ=0.000000D+00 E= 1.310438D+00
MO Center= 3.6D-01, 1.3D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.948633 3 Cl s 68 -1.869492 3 Cl s
119 -1.679172 4 Cl s 67 1.592047 3 Cl s
103 1.569393 4 Cl s 102 -1.467234 4 Cl s
49 -1.452363 2 C s 87 1.126506 3 Cl pz
52 1.032614 2 C pz 83 -0.742906 3 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.317914D+00
MO Center= 8.7D-02, 3.7D-01, 8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.418555 1 S s 119 -1.069647 4 Cl s
60 0.889149 2 C d 0 46 -0.865866 2 C px
103 0.709986 4 Cl s 50 0.700309 2 C px
62 -0.682527 2 C d 2 58 0.548601 2 C d -2
102 -0.532823 4 Cl s 122 0.457599 4 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.349716D+00
MO Center= -1.9D-01, 2.2D-01, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.579955 3 Cl s 119 1.489369 4 Cl s
84 -1.196911 3 Cl s 67 -1.155919 3 Cl s
49 -1.130359 2 C s 48 1.115336 2 C pz
103 -1.010889 4 Cl s 59 -0.889698 2 C d -1
52 -0.851829 2 C pz 61 0.710287 2 C d 1
Vector 87 Occ=0.000000D+00 E= 1.438513D+00
MO Center= 1.7D-01, 3.0D-01, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.601747 2 C s 6 -3.214735 1 S s
103 -2.503712 4 Cl s 47 -2.230283 2 C py
68 -2.231759 3 Cl s 41 -1.801249 2 C s
16 -1.437299 1 S px 102 1.360322 4 Cl s
19 -1.275248 1 S px 67 1.231140 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.505344D+00
MO Center= -4.1D-01, 3.3D-03, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.912148 1 S s 46 3.376980 2 C px
68 -2.466174 3 Cl s 103 -2.266886 4 Cl s
22 -1.615837 1 S s 84 1.557320 3 Cl s
18 -1.485656 1 S pz 50 -1.489114 2 C px
142 -1.477163 5 H pz 134 -1.420802 5 H s
Vector 89 Occ=0.000000D+00 E= 1.526000D+00
MO Center= -1.6D-02, 3.9D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.948980 2 C pz 68 3.849228 3 Cl s
103 -2.746347 4 Cl s 61 -1.824474 2 C d 1
84 -1.654468 3 Cl s 52 -1.501777 2 C pz
83 1.299792 3 Cl pz 67 -1.135528 3 Cl s
119 1.025960 4 Cl s 59 -1.007531 2 C d -1
Vector 90 Occ=0.000000D+00 E= 1.550358D+00
MO Center= -9.0D-01, -4.0D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.854652 4 Cl s 134 -2.414402 5 H s
142 -2.275702 5 H pz 18 -2.201169 1 S pz
135 -2.172978 5 H s 46 -2.112046 2 C px
6 1.943087 1 S s 119 -1.603511 4 Cl s
45 -1.478502 2 C s 33 1.452306 1 S d 0
Vector 91 Occ=0.000000D+00 E= 1.901112D+00
MO Center= -1.6D+00, -4.8D-01, 5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.741214 1 S py 49 1.570900 2 C s
14 -1.486740 1 S py 16 -1.045681 1 S px
20 -1.039597 1 S py 13 0.905644 1 S px
22 -0.831812 1 S s 19 0.641693 1 S px
84 -0.620839 3 Cl s 23 -0.561237 1 S px
Vector 92 Occ=0.000000D+00 E= 1.992820D+00
MO Center= -1.6D+00, -4.5D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.315320 2 C s 18 3.282766 1 S pz
6 -2.102221 1 S s 84 -1.902979 3 Cl s
15 -1.808959 1 S pz 134 1.798182 5 H s
22 -1.590576 1 S s 119 -1.310878 4 Cl s
21 -1.164454 1 S pz 51 -1.044631 2 C py
Vector 93 Occ=0.000000D+00 E= 2.131747D+00
MO Center= -1.5D+00, -4.2D-01, 8.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.785536 1 S px 22 -2.483547 1 S s
6 2.406342 1 S s 45 -2.359069 2 C s
17 2.002378 1 S py 46 1.566244 2 C px
13 -1.549877 1 S px 47 1.321174 2 C py
50 -1.160110 2 C px 14 -1.029219 1 S py
Vector 94 Occ=0.000000D+00 E= 2.388955D+00
MO Center= -1.3D+00, -3.9D-01, 9.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.886369 2 C s 119 -1.131677 4 Cl s
28 -0.816378 1 S d 0 33 0.727154 1 S d 0
84 -0.627500 3 Cl s 26 -0.540683 1 S d -2
134 -0.478927 5 H s 79 -0.450619 3 Cl py
76 0.447976 3 Cl py 51 -0.444843 2 C py
Vector 95 Occ=0.000000D+00 E= 2.402953D+00
MO Center= -1.4D+00, -4.3D-01, 1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.971471 2 C s 27 0.917895 1 S d -1
32 -0.780620 1 S d -1 6 -0.714095 1 S s
119 -0.593497 4 Cl s 134 0.473392 5 H s
29 0.460552 1 S d 1 21 0.398448 1 S pz
22 -0.395095 1 S s 34 -0.334757 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.433845D+00
MO Center= -1.1D+00, -3.8D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.005255 2 C s 30 0.888486 1 S d 2
84 -0.844050 3 Cl s 35 -0.702972 1 S d 2
22 -0.666221 1 S s 119 -0.586992 4 Cl s
114 -0.496059 4 Cl py 111 0.493199 4 Cl py
79 -0.395874 3 Cl py 110 0.385982 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.465290D+00
MO Center= 6.5D-01, 8.7D-02, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.071217 3 Cl py 76 1.011074 3 Cl py
115 0.882809 4 Cl pz 78 0.839927 3 Cl px
75 -0.804992 3 Cl px 112 -0.801822 4 Cl pz
80 0.758914 3 Cl pz 114 0.698917 4 Cl py
77 -0.678262 3 Cl pz 111 -0.669553 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.478919D+00
MO Center= 3.3D-01, 8.8D-02, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.286422 3 Cl py 76 1.204682 3 Cl py
78 -1.039030 3 Cl px 75 0.979608 3 Cl px
82 0.743817 3 Cl py 81 0.669847 3 Cl px
114 -0.571599 4 Cl py 111 0.541523 4 Cl py
70 -0.477202 3 Cl py 136 -0.466013 5 H s
Vector 99 Occ=0.000000D+00 E= 2.490906D+00
MO Center= 2.7D-01, -1.2D-01, 7.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.493534 4 Cl py 111 1.374647 4 Cl py
117 0.809129 4 Cl py 113 -0.600957 4 Cl px
110 0.572386 4 Cl px 49 -0.560830 2 C s
105 -0.542718 4 Cl py 45 -0.502875 2 C s
6 0.490983 1 S s 115 0.478840 4 Cl pz
Vector 100 Occ=0.000000D+00 E= 2.516042D+00
MO Center= 6.6D-01, -2.3D-02, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.167554 2 C s 113 -1.062564 4 Cl px
78 -1.033971 3 Cl px 110 0.975151 4 Cl px
75 0.923645 3 Cl px 115 0.926992 4 Cl pz
112 -0.862940 4 Cl pz 79 0.732690 3 Cl py
76 -0.660572 3 Cl py 116 0.617546 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.530369D+00
MO Center= -2.3D-01, -1.4D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.314109 2 C s 22 -1.450433 1 S s
84 -1.376243 3 Cl s 80 1.017306 3 Cl pz
77 -0.878588 3 Cl pz 114 -0.702322 4 Cl py
111 0.613416 4 Cl py 136 0.578759 5 H s
83 -0.574484 3 Cl pz 6 -0.568565 1 S s
Vector 102 Occ=0.000000D+00 E= 2.570441D+00
MO Center= -4.2D-02, -7.4D-02, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.260988 2 C s 134 -1.094469 5 H s
16 -0.936781 1 S px 17 -0.856210 1 S py
6 -0.844353 1 S s 46 -0.813609 2 C px
31 -0.760447 1 S d -2 33 0.659089 1 S d 0
18 -0.594354 1 S pz 26 0.588859 1 S d -2
Vector 103 Occ=0.000000D+00 E= 2.588864D+00
MO Center= 2.9D-01, 1.9D-02, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.902690 5 H s 49 0.793413 2 C s
46 0.672344 2 C px 17 0.661591 1 S py
33 -0.621539 1 S d 0 80 -0.616007 3 Cl pz
92 -0.607754 3 Cl d 2 119 -0.591296 4 Cl s
78 0.541083 3 Cl px 18 0.516317 1 S pz
Vector 104 Occ=0.000000D+00 E= 2.603637D+00
MO Center= 6.0D-01, 8.5D-04, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.254996 4 Cl px 119 1.240838 4 Cl s
52 -1.082484 2 C pz 115 1.058241 4 Cl pz
110 -0.995382 4 Cl px 48 0.989115 2 C pz
84 -0.841805 3 Cl s 103 -0.821676 4 Cl s
112 -0.798349 4 Cl pz 78 -0.637282 3 Cl px
Vector 105 Occ=0.000000D+00 E= 2.611332D+00
MO Center= 6.9D-01, 1.4D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.522480 3 Cl d 2 124 -0.491330 4 Cl d -1
49 0.484959 2 C s 89 -0.446082 3 Cl d -1
114 0.383955 4 Cl py 97 0.346005 3 Cl d 2
127 0.338400 4 Cl d 2 111 -0.327083 4 Cl py
46 -0.316013 2 C px 119 -0.317165 4 Cl s
Vector 106 Occ=0.000000D+00 E= 2.625166D+00
MO Center= 7.0D-01, 8.0D-02, 5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.448660 2 C s 84 -1.526304 3 Cl s
119 -1.433118 4 Cl s 22 -1.271138 1 S s
51 -0.832831 2 C py 115 -0.712930 4 Cl pz
127 -0.651925 4 Cl d 2 136 0.648014 5 H s
80 0.583457 3 Cl pz 112 0.575088 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.640848D+00
MO Center= 3.7D-01, 9.6D-02, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.140968 2 C s 84 -1.300404 3 Cl s
48 0.930676 2 C pz 80 0.912501 3 Cl pz
22 -0.816141 1 S s 119 -0.776284 4 Cl s
77 -0.690293 3 Cl pz 78 -0.678500 3 Cl px
68 0.650821 3 Cl s 18 -0.609850 1 S pz
Vector 108 Occ=0.000000D+00 E= 2.681786D+00
MO Center= 1.8D-01, -3.3D-02, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.332786 2 C s 134 -1.290188 5 H s
22 -1.005202 1 S s 6 -0.979716 1 S s
16 -0.975312 1 S px 17 -0.805721 1 S py
84 0.773110 3 Cl s 47 -0.764202 2 C py
46 -0.740071 2 C px 119 0.608632 4 Cl s
Vector 109 Occ=0.000000D+00 E= 2.714638D+00
MO Center= 4.9D-01, 8.0D-02, -4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.282526 2 C s 84 -0.951010 3 Cl s
134 -0.942954 5 H s 22 -0.847985 1 S s
89 -0.604664 3 Cl d -1 48 0.517344 2 C pz
25 0.498217 1 S pz 94 0.492122 3 Cl d -1
52 -0.476478 2 C pz 21 -0.423667 1 S pz
Vector 110 Occ=0.000000D+00 E= 2.753496D+00
MO Center= 4.9D-01, -4.3D-02, 3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.155082 2 C s 22 -1.523864 1 S s
134 -1.119130 5 H s 119 -0.863015 4 Cl s
84 -0.776825 3 Cl s 51 -0.565335 2 C py
47 -0.541919 2 C py 133 0.517362 5 H s
89 -0.497665 3 Cl d -1 46 0.465038 2 C px
Vector 111 Occ=0.000000D+00 E= 2.766486D+00
MO Center= 6.4D-01, 1.6D-01, -5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.932964 4 Cl s 115 0.749601 4 Cl pz
90 0.660770 3 Cl d 0 48 0.637981 2 C pz
46 0.603187 2 C px 95 -0.587623 3 Cl d 0
112 -0.537419 4 Cl pz 91 -0.527590 3 Cl d 1
50 -0.506873 2 C px 96 0.491449 3 Cl d 1
Vector 112 Occ=0.000000D+00 E= 2.771675D+00
MO Center= 7.5D-01, 4.6D-02, 7.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.323665 3 Cl s 49 1.254461 2 C s
125 -0.738545 4 Cl d 0 130 0.633601 4 Cl d 0
80 0.615989 3 Cl pz 52 -0.582778 2 C pz
48 0.532617 2 C pz 83 -0.454275 3 Cl pz
126 -0.448772 4 Cl d 1 77 -0.435921 3 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.809260D+00
MO Center= 1.3D-01, -6.6D-02, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.402769 2 C s 134 1.954718 5 H s
6 -1.892569 1 S s 84 -1.825677 3 Cl s
48 -1.319677 2 C pz 18 0.941395 1 S pz
103 0.838676 4 Cl s 46 -0.821968 2 C px
119 -0.801367 4 Cl s 133 -0.790921 5 H s
Vector 114 Occ=0.000000D+00 E= 2.841084D+00
MO Center= -4.0D-01, -2.0D-01, -8.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.887864 5 H s 49 2.857238 2 C s
6 -2.153579 1 S s 119 -1.535307 4 Cl s
18 1.305879 1 S pz 48 1.224928 2 C pz
133 -1.108971 5 H s 68 1.084151 3 Cl s
84 -1.003968 3 Cl s 142 0.924652 5 H pz
Vector 115 Occ=0.000000D+00 E= 2.915129D+00
MO Center= 1.1D-01, 3.4D-01, -8.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.093084 2 C s 45 2.650041 2 C s
84 -2.158783 3 Cl s 22 -2.027120 1 S s
47 -1.587066 2 C py 6 -1.474874 1 S s
119 -1.418280 4 Cl s 68 -1.262174 3 Cl s
103 -1.220018 4 Cl s 43 0.852698 2 C py
Vector 116 Occ=0.000000D+00 E= 3.184760D+00
MO Center= -1.8D-01, 3.4D-01, 7.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.905223 2 C s 6 -2.236545 1 S s
49 -1.683421 2 C s 43 -1.563655 2 C py
16 -1.411738 1 S px 22 1.273005 1 S s
103 -1.171190 4 Cl s 39 1.070592 2 C py
68 -1.055450 3 Cl s 17 -0.823530 1 S py
Vector 117 Occ=0.000000D+00 E= 3.363722D+00
MO Center= -3.8D-02, 4.2D-01, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.861334 2 C px 49 -1.658670 2 C s
103 -1.591095 4 Cl s 38 -1.193396 2 C px
115 1.160357 4 Cl pz 45 1.024150 2 C s
68 -0.976549 3 Cl s 16 0.953093 1 S px
6 0.902002 1 S s 46 0.904610 2 C px
Vector 118 Occ=0.000000D+00 E= 3.428517D+00
MO Center= -5.3D-03, 4.5D-01, -6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.932542 3 Cl s 44 1.764808 2 C pz
80 1.383380 3 Cl pz 103 -1.212435 4 Cl s
40 -1.146489 2 C pz 61 -1.136919 2 C d 1
48 1.126534 2 C pz 78 -0.880661 3 Cl px
115 0.789254 4 Cl pz 134 -0.754435 5 H s
Vector 119 Occ=0.000000D+00 E= 3.596702D+00
MO Center= -1.1D-01, 5.3D-01, 3.3D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.439637 2 C s 57 -1.111993 2 C d 2
45 -0.882422 2 C s 22 -0.792989 1 S s
62 0.766411 2 C d 2 47 0.503605 2 C py
119 -0.459369 4 Cl s 84 -0.424504 3 Cl s
103 0.396442 4 Cl s 16 0.392891 1 S px
Vector 120 Occ=0.000000D+00 E= 3.641756D+00
MO Center= -1.3D-01, 5.1D-01, 3.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.743061 2 C s 55 -0.889946 2 C d 0
84 -0.781822 3 Cl s 103 0.768094 4 Cl s
46 -0.750216 2 C px 119 -0.752125 4 Cl s
115 -0.651361 4 Cl pz 58 0.636952 2 C d -2
6 -0.620997 1 S s 53 -0.573710 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.671735D+00
MO Center= -1.3D-01, 5.1D-01, -5.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.388629 3 Cl s 48 1.259653 2 C pz
59 -1.070725 2 C d -1 54 0.939002 2 C d -1
80 0.890790 3 Cl pz 18 -0.786668 1 S pz
103 -0.685009 4 Cl s 78 -0.590539 3 Cl px
44 0.583093 2 C pz 113 0.514019 4 Cl px
Vector 122 Occ=0.000000D+00 E= 3.731191D+00
MO Center= -1.1D-01, 5.4D-01, -3.8D-03, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.559058 1 S s 46 1.309899 2 C px
49 -1.171805 2 C s 58 -0.985458 2 C d -2
84 0.941162 3 Cl s 53 0.918401 2 C d -2
45 -0.764960 2 C s 16 0.700437 1 S px
55 -0.694409 2 C d 0 60 0.685424 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.741108D+00
MO Center= -1.5D-01, 4.9D-01, 1.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.014131 2 C pz 56 0.944044 2 C d 1
61 -0.818376 2 C d 1 103 -0.628012 4 Cl s
54 0.618015 2 C d -1 49 -0.574130 2 C s
59 -0.548699 2 C d -1 68 0.537511 3 Cl s
119 0.489583 4 Cl s 44 -0.304982 2 C pz
Vector 124 Occ=0.000000D+00 E= 3.918952D+00
MO Center= -1.6D+00, -9.9D-01, -1.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.027179 5 H py 119 0.720472 4 Cl s
49 -0.689177 2 C s 141 -0.669097 5 H py
137 -0.572462 5 H px 139 -0.416573 5 H pz
140 0.389541 5 H px 142 0.297354 5 H pz
20 0.254024 1 S py 52 -0.194207 2 C pz
Vector 125 Occ=0.000000D+00 E= 3.997430D+00
MO Center= -1.6D+00, -9.3D-01, -1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -0.947224 5 H px 6 0.938688 1 S s
22 -0.847140 1 S s 139 0.779423 5 H pz
142 -0.782146 5 H pz 140 0.663206 5 H px
136 0.565232 5 H s 135 -0.517293 5 H s
18 -0.466728 1 S pz 84 -0.400922 3 Cl s
Vector 126 Occ=0.000000D+00 E= 4.086586D+00
MO Center= -1.6D+00, -9.4D-01, -1.1D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.504002 1 S s 135 -1.227819 5 H s
142 -1.103349 5 H pz 84 0.973462 3 Cl s
139 0.932470 5 H pz 49 -0.870576 2 C s
141 -0.681983 5 H py 138 0.676912 5 H py
18 -0.656078 1 S pz 52 0.570249 2 C pz
Vector 127 Occ=0.000000D+00 E= 8.277388D+00
MO Center= -1.6D+00, -5.0D-01, 5.2D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.117064 2 C s 4 3.021130 1 S s
3 -2.563773 1 S s 5 -1.909474 1 S s
84 1.338771 3 Cl s 6 1.060789 1 S s
119 1.011304 4 Cl s 51 0.797365 2 C py
22 0.558915 1 S s 134 0.460759 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011417D+01
MO Center= 7.7D-01, 2.2D-01, -1.4D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.131714 3 Cl s 65 -2.636923 3 Cl s
67 -2.016372 3 Cl s 68 1.775906 3 Cl s
84 -1.125699 3 Cl s 22 0.806021 1 S s
45 -0.801781 2 C s 101 0.557563 4 Cl s
64 0.476135 3 Cl s 100 -0.468069 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012477D+01
MO Center= 9.0D-01, -1.1D-02, 1.4D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.130506 4 Cl s 100 -2.636799 4 Cl s
102 -2.003580 4 Cl s 103 1.718752 4 Cl s
22 1.143809 1 S s 119 -1.146816 4 Cl s
49 -1.130162 2 C s 84 1.065987 3 Cl s
52 0.656698 2 C pz 66 -0.553013 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768358D+01
MO Center= -1.6D+00, -5.0D-01, 6.7D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.128061 1 S py 8 -0.993739 1 S py
14 -0.778867 1 S py 10 -0.692102 1 S px
7 0.609719 1 S px 49 0.515369 2 C s
17 0.501109 1 S py 13 0.476457 1 S px
12 -0.378765 1 S pz 9 0.333622 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.782075D+01
MO Center= -1.6D+00, -5.0D-01, 7.2D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.378068 2 C s 12 1.328509 1 S pz
9 -1.159384 1 S pz 15 -0.976073 1 S pz
18 0.902544 1 S pz 84 -0.591783 3 Cl s
6 -0.555896 1 S s 22 -0.512554 1 S s
119 -0.450620 4 Cl s 134 0.392388 5 H s
Vector 132 Occ=0.000000D+00 E= 1.795194D+01
MO Center= -1.6D+00, -4.9D-01, 6.8D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.168912 1 S px 7 -1.009345 1 S px
16 0.954432 1 S px 13 -0.929789 1 S px
45 -0.854571 2 C s 6 0.804251 1 S s
11 0.770958 1 S py 8 -0.665712 1 S py
17 0.659640 1 S py 22 -0.629987 1 S s
Vector 133 Occ=0.000000D+00 E= 2.366001D+01
MO Center= -1.5D-01, 5.6D-01, 3.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.181364 2 C s 36 2.025749 2 C s
49 1.766512 2 C s 45 -0.871670 2 C s
22 -0.831725 1 S s 41 0.586281 2 C s
84 -0.491874 3 Cl s 119 -0.445425 4 Cl s
51 -0.365360 2 C py 23 -0.252948 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611572D+01
MO Center= 8.2D-01, 1.3D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.875797 3 Cl py 70 1.856518 3 Cl py
109 -1.480380 4 Cl pz 106 -1.464896 4 Cl pz
72 -1.333713 3 Cl px 69 -1.319994 3 Cl px
76 -1.317159 3 Cl py 108 -1.236848 4 Cl py
74 -1.220604 3 Cl pz 105 -1.224031 4 Cl py
Vector 135 Occ=0.000000D+00 E= 2.614987D+01
MO Center= 8.5D-01, 8.9D-02, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.558647 4 Cl py 105 2.532897 4 Cl py
73 2.181510 3 Cl py 70 2.159757 3 Cl py
111 -1.799649 4 Cl py 76 -1.535332 3 Cl py
114 0.942313 4 Cl py 79 0.804792 3 Cl py
109 0.464370 4 Cl pz 106 0.459642 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.622773D+01
MO Center= 8.4D-01, 9.9D-02, 9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.876720 3 Cl py 70 1.859421 3 Cl py
108 -1.766285 4 Cl py 105 -1.749824 4 Cl py
107 -1.561928 4 Cl px 104 -1.547292 4 Cl px
76 -1.329782 3 Cl py 111 1.250510 4 Cl py
72 1.118556 3 Cl px 69 1.108175 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.626595D+01
MO Center= 8.3D-01, 1.3D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.381429 3 Cl px 69 2.360261 3 Cl px
107 1.989666 4 Cl px 104 1.971767 4 Cl px
75 -1.691293 3 Cl px 110 -1.411567 4 Cl px
109 -1.078665 4 Cl pz 106 -1.069055 4 Cl pz
74 0.961413 3 Cl pz 71 0.952923 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.706336D+01
MO Center= 8.3D-01, 9.9D-02, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.968685 4 Cl pz 109 1.971315 4 Cl pz
104 1.842556 4 Cl px 107 1.845201 4 Cl px
71 1.684441 3 Cl pz 74 1.686279 3 Cl pz
112 -1.500032 4 Cl pz 69 -1.424698 3 Cl px
72 -1.426515 3 Cl px 110 -1.400516 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.731433D+01
MO Center= 8.0D-01, 1.4D-01, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.544355 3 Cl pz 74 2.542735 3 Cl pz
106 -1.975498 4 Cl pz 109 -1.974686 4 Cl pz
77 -1.956737 3 Cl pz 112 1.513950 4 Cl pz
49 1.347625 2 C s 80 1.341976 3 Cl pz
45 -1.238986 2 C s 69 -1.059287 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895837D+02
MO Center= -1.6D+00, -5.0D-01, 6.7D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880794 1 S s 1 -1.538824 1 S s
3 -1.366064 1 S s 4 0.913140 1 S s
49 -0.696343 2 C s 5 -0.420496 1 S s
84 0.304509 3 Cl s 6 0.240619 1 S s
119 0.235110 4 Cl s 51 0.178323 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162184D+02
MO Center= 7.7D-01, 2.2D-01, -1.3D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.855594 3 Cl s 63 -1.492235 3 Cl s
65 -1.406975 3 Cl s 66 0.960763 3 Cl s
99 -0.485549 4 Cl s 67 -0.451191 3 Cl s
98 0.390492 4 Cl s 68 0.383100 3 Cl s
100 0.367927 4 Cl s 84 -0.346719 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162307D+02
MO Center= 8.9D-01, -8.4D-04, 1.3D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.855602 4 Cl s 98 -1.492237 4 Cl s
100 -1.407054 4 Cl s 101 0.961082 4 Cl s
64 0.485626 3 Cl s 102 -0.454664 4 Cl s
103 0.397421 4 Cl s 63 -0.390508 3 Cl s
65 -0.368480 3 Cl s 22 0.319509 1 S s
center of mass
--------------
x = 0.03792198 y = -0.04175321 z = -0.02219679
moments of inertia (a.u.)
------------------
609.735791063133 -115.816898703320 -12.067227267645
-115.816898703320 1045.740420268939 46.754938280045
-12.067227267645 46.754938280045 540.629243115761
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.081749 0.426846 0.426846 -0.935441
1 0 1 0 -0.425863 1.555374 1.555374 -3.536610
1 0 0 1 -0.353457 0.967984 0.967984 -2.289424
2 2 0 0 -41.832942 -144.337889 -144.337889 246.842836
2 1 1 0 0.089344 -30.192186 -30.192186 60.473715
2 1 0 1 0.608428 -4.264327 -4.264327 9.137082
2 0 2 0 -40.456694 -34.177758 -34.177758 27.898823
2 0 1 1 1.180424 10.908525 10.908525 -20.636627
2 0 0 2 -41.025539 -157.251209 -157.251209 273.476880
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.087433 -0.942247 0.128157 0.009742 0.004765 -0.007429
2 C -0.279050 1.069435 0.061905 0.004598 -0.022497 -0.000988
3 Cl 1.434226 0.442956 -2.882679 -0.003346 0.006370 0.002747
4 Cl 1.699243 -0.031909 2.734502 -0.007500 0.007467 -0.002340
5 H -3.131193 -1.865075 -2.192343 -0.003495 0.003896 0.008009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.69 |
----------------------------------------
| WALL | 0.00 | 5.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -1357.27440177 -1.1D-02 0.01013 0.00672 0.13343 0.28165 318.9
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 1.82840 -0.01013
2 Stretch 1 5 1.32170 -0.00880
3 Stretch 2 3 1.83300 -0.00516
4 Stretch 2 4 1.85358 -0.00835
5 Bend 1 2 3 108.24149 0.00720
6 Bend 1 2 4 105.15091 0.00325
7 Bend 2 1 5 102.21290 0.00347
8 Bend 3 2 4 108.20378 0.00560
9 Torsion 3 2 1 5 -9.99268 0.00396
10 Torsion 4 2 1 5 -125.46125 -0.00736
Taking step in negative mode 1 eval=-3.1D-02 grad= 1.3D-03 step=-4.2D-02
Restricting large step in mode 2 eval= 3.5D-02 step=-4.5D-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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 319.0
Time prior to 1st pass: 319.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2715304387 -1.60D+03 4.49D-03 2.41D-02 320.4
d= 0,ls=0.0,diis 2 -1357.2771730579 -5.64D-03 9.34D-04 1.65D-03 321.7
d= 0,ls=0.0,diis 3 -1357.2774480496 -2.75D-04 3.88D-04 1.81D-03 323.1
d= 0,ls=0.0,diis 4 -1357.2777145667 -2.67D-04 2.12D-04 1.11D-04 324.4
d= 0,ls=0.0,diis 5 -1357.2777396947 -2.51D-05 1.22D-04 1.59D-05 325.8
d= 0,ls=0.0,diis 6 -1357.2777432860 -3.59D-06 6.09D-05 1.08D-06 327.2
d= 0,ls=0.0,diis 7 -1357.2777437607 -4.75D-07 3.41D-05 2.01D-07 328.5
d= 0,ls=0.0,diis 8 -1357.2777438510 -9.03D-08 1.48D-05 1.58D-08 329.8
d= 0,ls=0.0,diis 9 -1357.2777438623 -1.12D-08 5.26D-06 3.41D-09 331.2
Total DFT energy = -1357.277743862254
One electron energy = -2375.875568141742
Coulomb energy = 860.036376246763
Exchange-Corr. energy = -88.055037930105
Nuclear repulsion energy = 246.616485962831
Numeric. integr. density = 58.000007347483
Total iterative time = 12.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024884D+02
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024740D+02
MO Center= 9.2D-01, -5.2D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972434D+01
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046023D+01
MO Center= -1.8D-01, 6.5D-01, 4.3D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564137 2 C s 37 0.464416 2 C s
49 0.028543 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630377D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616097 3 Cl s 65 0.496341 3 Cl s
64 -0.327299 3 Cl s 63 -0.121984 3 Cl s
67 0.050285 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.615926D+00
MO Center= 9.2D-01, -5.2D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616119 4 Cl s 100 0.496342 4 Cl s
99 -0.327301 4 Cl s 98 -0.121984 4 Cl s
102 0.050211 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.090508D+00
MO Center= -1.6D+00, -5.1D-01, 7.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598013 1 S s 3 0.515939 1 S s
2 -0.320406 1 S s 1 -0.119720 1 S s
5 0.046744 1 S s 49 0.043296 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354703D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.055304 3 Cl pz 69 -0.582535 3 Cl px
74 0.286068 3 Cl pz 70 0.283254 3 Cl py
72 -0.157911 3 Cl px 73 0.076781 3 Cl py
77 0.039378 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349304D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.082533 3 Cl px 71 0.602430 3 Cl pz
72 0.293330 3 Cl px 74 0.163239 3 Cl pz
75 0.039134 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.349044D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.206036 3 Cl py 73 0.326789 3 Cl py
71 -0.239105 3 Cl pz 69 0.153278 3 Cl px
74 -0.064790 3 Cl pz 76 0.043566 3 Cl py
72 0.041535 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.340055D+00
MO Center= 9.2D-01, -5.3D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.925955 4 Cl pz 104 0.699920 4 Cl px
105 -0.431302 4 Cl py 109 0.250999 4 Cl pz
107 0.189728 4 Cl px 108 -0.116911 4 Cl py
112 0.034536 4 Cl pz 110 0.026093 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.334951D+00
MO Center= 9.2D-01, -5.2D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.970836 4 Cl px 106 -0.766558 4 Cl pz
107 0.263064 4 Cl px 109 -0.207712 4 Cl pz
105 -0.070255 4 Cl py 110 0.035133 4 Cl px
112 -0.027756 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.334606D+00
MO Center= 9.2D-01, -5.2D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.159305 4 Cl py 104 0.319560 4 Cl px
108 0.314126 4 Cl py 106 0.298450 4 Cl pz
107 0.086591 4 Cl px 109 0.080870 4 Cl pz
111 0.041889 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.011972D+00
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.477581 1 S pz 11 0.426377 1 S py
10 0.303736 1 S px 9 0.255431 1 S pz
8 0.228042 1 S py 7 0.162460 1 S px
15 0.037632 1 S pz 14 0.033872 1 S py
Vector 15 Occ=2.000000D+00 E=-6.009385D+00
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.485935 1 S px 12 -0.479385 1 S pz
7 0.260118 1 S px 9 -0.256608 1 S pz
11 0.190629 1 S py 8 0.102045 1 S py
13 0.038097 1 S px 15 -0.037069 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.005883D+00
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.533268 1 S py 10 -0.417092 1 S px
8 0.285679 1 S py 7 -0.223447 1 S px
12 -0.210786 1 S pz 9 -0.112927 1 S pz
14 0.039838 1 S py 13 -0.031309 1 S px
Vector 17 Occ=2.000000D+00 E=-7.802148D-01
MO Center= 3.6D-01, 1.5D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.402775 3 Cl s 68 0.370653 3 Cl s
49 -0.306779 2 C s 102 0.285025 4 Cl s
66 -0.273600 3 Cl s 103 0.265353 4 Cl s
41 0.230401 2 C s 101 -0.194523 4 Cl s
5 0.162703 1 S s 22 0.147660 1 S s
Vector 18 Occ=2.000000D+00 E=-7.125213D-01
MO Center= 7.5D-01, 7.7D-02, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.483387 4 Cl s 103 0.438976 4 Cl s
67 -0.389896 3 Cl s 68 -0.354117 3 Cl s
101 -0.324133 4 Cl s 66 0.260645 3 Cl s
100 -0.161167 4 Cl s 65 0.129625 3 Cl s
99 0.081888 4 Cl s 49 -0.066455 2 C s
Vector 19 Occ=2.000000D+00 E=-6.513971D-01
MO Center= -1.0D+00, -3.5D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.549245 1 S s 6 0.354281 1 S s
4 -0.315459 1 S s 67 -0.197682 3 Cl s
102 -0.192441 4 Cl s 68 -0.188286 3 Cl s
103 -0.181465 4 Cl s 3 -0.170920 1 S s
49 -0.151456 2 C s 66 0.131260 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.680521D-01
MO Center= -2.1D-01, -1.0D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.381751 2 C s 45 0.341103 2 C s
49 -0.235901 2 C s 103 -0.208276 4 Cl s
5 -0.206925 1 S s 68 -0.201293 3 Cl s
102 -0.190894 4 Cl s 67 -0.176511 3 Cl s
6 -0.154456 1 S s 80 0.140361 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.253946D-01
MO Center= -6.0D-01, -1.6D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.264749 1 S pz 80 -0.212235 3 Cl pz
134 -0.174977 5 H s 6 0.169654 1 S s
5 0.146645 1 S s 15 0.147285 1 S pz
68 0.146170 3 Cl s 71 0.139121 3 Cl pz
78 0.137999 3 Cl px 17 0.129974 1 S py
Vector 22 Occ=2.000000D+00 E=-2.825172D-01
MO Center= 2.4D-01, 6.0D-02, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.267632 4 Cl pz 78 0.243696 3 Cl px
106 0.173882 4 Cl pz 17 -0.165789 1 S py
42 0.153062 2 C px 69 -0.152504 3 Cl px
44 0.140134 2 C pz 81 0.139851 3 Cl px
118 -0.139670 4 Cl pz 114 0.138694 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.594206D-01
MO Center= -5.8D-02, 6.7D-02, -4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.338175 3 Cl py 49 -0.293926 2 C s
70 -0.209954 3 Cl py 16 -0.207876 1 S px
82 0.205393 3 Cl py 6 0.203114 1 S s
22 0.175455 1 S s 76 0.156481 3 Cl py
114 0.140953 4 Cl py 5 0.137128 1 S s
Vector 24 Occ=2.000000D+00 E=-2.451106D-01
MO Center= 7.0D-02, -3.4D-02, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.281267 3 Cl pz 114 -0.256956 4 Cl py
6 0.195331 1 S s 18 0.187566 1 S pz
71 -0.177613 3 Cl pz 83 0.167635 3 Cl pz
113 0.160415 4 Cl px 105 0.159510 4 Cl py
117 -0.155470 4 Cl py 5 0.140499 1 S s
Vector 25 Occ=2.000000D+00 E=-2.008822D-01
MO Center= 4.6D-01, -3.5D-02, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.333224 4 Cl px 79 -0.273164 3 Cl py
116 0.230502 4 Cl px 114 0.223561 4 Cl py
17 0.206136 1 S py 104 -0.207030 4 Cl px
82 -0.190895 3 Cl py 70 0.166419 3 Cl py
110 0.156477 4 Cl px 117 0.157170 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.850611D-01
MO Center= 1.4D-01, -4.3D-02, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.304592 3 Cl px 114 -0.248928 4 Cl py
79 0.233318 3 Cl py 81 0.218157 3 Cl px
69 -0.187768 3 Cl px 18 -0.185497 1 S pz
82 0.177338 3 Cl py 117 -0.174353 4 Cl py
105 0.151542 4 Cl py 16 0.143743 1 S px
Vector 27 Occ=2.000000D+00 E=-1.762575D-01
MO Center= 6.9D-01, 5.8D-02, 4.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.360788 4 Cl pz 78 0.285560 3 Cl px
80 0.266443 3 Cl pz 118 0.257229 4 Cl pz
81 0.221921 3 Cl px 106 -0.220446 4 Cl pz
83 0.195634 3 Cl pz 113 -0.191328 4 Cl px
69 -0.174522 3 Cl px 112 0.166081 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.382677D-01
MO Center= -8.2D-01, -2.4D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.384535 1 S px 17 -0.254332 1 S py
19 0.243049 1 S px 114 0.216823 4 Cl py
13 0.185827 1 S px 113 0.183057 4 Cl px
20 -0.180356 1 S py 117 0.173472 4 Cl py
79 0.152815 3 Cl py 116 0.148922 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.225033D-02
MO Center= -2.9D-01, 3.4D-01, 6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.644579 2 C s 45 0.399617 2 C s
17 -0.279597 1 S py 47 0.279137 2 C py
22 -0.268230 1 S s 41 0.266372 2 C s
43 0.244393 2 C py 20 -0.210119 1 S py
119 -0.201675 4 Cl s 114 -0.187291 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.258948D-01
MO Center= -2.4D+00, -1.7D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.872286 1 S s 49 -4.988614 2 C s
136 -4.759909 5 H s 84 2.208845 3 Cl s
25 -1.740434 1 S pz 51 1.189220 2 C py
23 1.179508 1 S px 52 0.682300 2 C pz
119 0.677193 4 Cl s 85 -0.611929 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.595975D-01
MO Center= -8.9D-01, -7.2D-01, -1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.774402 2 C s 84 -4.694969 3 Cl s
87 -2.022051 3 Cl pz 23 1.789809 1 S px
119 -1.755060 4 Cl s 136 1.691238 5 H s
50 1.574310 2 C px 24 1.371135 1 S py
85 1.272133 3 Cl px 52 -1.209168 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.608034D-01
MO Center= -8.4D-01, 6.1D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.461871 2 C s 22 -5.797321 1 S s
84 -4.465127 3 Cl s 51 -3.159238 2 C py
119 -2.529912 4 Cl s 23 -1.790639 1 S px
87 -1.465563 3 Cl pz 24 -1.403993 1 S py
52 -0.873231 2 C pz 85 0.824655 3 Cl px
Vector 33 Occ=0.000000D+00 E= 1.671369D-01
MO Center= 8.2D-01, -3.2D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.795037 1 S s 119 -1.650181 4 Cl s
122 1.443328 4 Cl pz 50 1.195249 2 C px
49 -1.165738 2 C s 120 1.102557 4 Cl px
136 -1.105451 5 H s 84 1.030544 3 Cl s
52 0.762693 2 C pz 51 0.680699 2 C py
Vector 34 Occ=0.000000D+00 E= 1.759180D-01
MO Center= -7.3D-01, 1.3D-01, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.279802 2 C s 22 -5.301727 1 S s
119 -4.542877 4 Cl s 51 -2.541037 2 C py
136 2.200086 5 H s 122 1.521139 4 Cl pz
84 -1.439537 3 Cl s 52 1.270306 2 C pz
120 1.235513 4 Cl px 19 -0.934608 1 S px
Vector 35 Occ=0.000000D+00 E= 1.859432D-01
MO Center= -1.4D+00, -1.2D+00, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.810859 1 S py 119 -1.461357 4 Cl s
25 -1.249640 1 S pz 52 1.148469 2 C pz
50 1.057931 2 C px 20 -0.911636 1 S py
51 -0.622960 2 C py 122 0.609426 4 Cl pz
23 -0.555089 1 S px 21 0.537943 1 S pz
Vector 36 Occ=0.000000D+00 E= 2.009361D-01
MO Center= -7.9D-01, 5.0D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.733311 2 C s 22 -6.960726 1 S s
84 -4.424423 3 Cl s 136 3.740331 5 H s
25 3.283715 1 S pz 119 -3.143921 4 Cl s
51 -3.110247 2 C py 52 -1.350988 2 C pz
24 1.251609 1 S py 87 -1.247950 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.204098D-01
MO Center= 5.2D-01, -2.0D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.475676 2 C s 22 -3.947578 1 S s
119 -2.585678 4 Cl s 84 -2.547263 3 Cl s
51 -2.288373 2 C py 23 -1.712903 1 S px
85 1.247872 3 Cl px 120 1.001136 4 Cl px
86 -0.798634 3 Cl py 87 -0.545221 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 2.247434D-01
MO Center= 4.7D-01, -2.7D-02, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.665973 2 C s 22 -2.596463 1 S s
51 -1.503724 2 C py 119 -1.154553 4 Cl s
121 1.131202 4 Cl py 86 1.047303 3 Cl py
24 -0.859728 1 S py 135 0.820674 5 H s
84 -0.693621 3 Cl s 87 -0.671372 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.300037D-01
MO Center= 4.2D-01, 2.4D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.529949 2 C s 136 -1.577415 5 H s
121 -1.463575 4 Cl py 87 -1.058879 3 Cl pz
23 -0.970848 1 S px 86 0.750520 3 Cl py
135 0.732675 5 H s 84 -0.684741 3 Cl s
24 -0.595640 1 S py 117 0.577728 4 Cl py
Vector 40 Occ=0.000000D+00 E= 2.402423D-01
MO Center= -9.6D-02, 3.2D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.351421 2 C s 22 -7.199533 1 S s
84 -6.080108 3 Cl s 51 -4.241085 2 C py
119 -3.710680 4 Cl s 136 3.433078 5 H s
52 -2.011359 2 C pz 122 1.998883 4 Cl pz
25 1.612929 1 S pz 23 -1.372377 1 S px
Vector 41 Occ=0.000000D+00 E= 2.505201D-01
MO Center= -6.6D-01, 2.2D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.421531 1 S s 136 -4.352627 5 H s
50 3.136816 2 C px 25 -2.634804 1 S pz
86 -1.465127 3 Cl py 84 -1.383698 3 Cl s
23 -1.306210 1 S px 120 -1.226342 4 Cl px
20 1.200281 1 S py 19 1.149476 1 S px
Vector 42 Occ=0.000000D+00 E= 2.527604D-01
MO Center= 9.0D-01, 2.3D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.736986 3 Cl px 120 -1.547696 4 Cl px
25 -1.302669 1 S pz 84 1.150720 3 Cl s
50 -0.943167 2 C px 122 0.910853 4 Cl pz
22 -0.899532 1 S s 87 0.837019 3 Cl pz
86 0.728805 3 Cl py 52 0.661433 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.546652D-01
MO Center= 3.7D-01, 3.3D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.212641 5 H s 25 1.986010 1 S pz
49 -1.973765 2 C s 50 1.921657 2 C px
24 1.729578 1 S py 119 -1.710306 4 Cl s
84 -1.443346 3 Cl s 23 1.169685 1 S px
87 1.079868 3 Cl pz 83 -0.911485 3 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.711845D-01
MO Center= -7.4D-01, 2.0D-01, -6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.658966 2 C s 22 -6.274971 1 S s
119 -4.140045 4 Cl s 52 3.446896 2 C pz
23 -1.872748 1 S px 136 1.671126 5 H s
121 -1.612898 4 Cl py 6 1.119745 1 S s
51 -1.069644 2 C py 120 0.917365 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.820911D-01
MO Center= -7.3D-01, 4.8D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.107543 1 S s 119 -4.758406 4 Cl s
52 4.373449 2 C pz 50 3.769089 2 C px
49 -3.055460 2 C s 136 -2.468184 5 H s
25 -1.970366 1 S pz 23 1.804427 1 S px
24 1.658804 1 S py 84 1.419410 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.909890D-01
MO Center= -3.5D-01, 3.3D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.827572 2 C s 84 -5.832750 3 Cl s
50 4.634294 2 C px 119 -2.751161 4 Cl s
52 -2.490493 2 C pz 24 1.974841 1 S py
136 1.474456 5 H s 25 1.344195 1 S pz
86 -1.338217 3 Cl py 87 -1.319144 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.007202D-01
MO Center= -5.1D-01, -1.8D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.296152 3 Cl s 135 2.375597 5 H s
22 -2.351776 1 S s 52 1.788550 2 C pz
21 1.680044 1 S pz 121 -1.310438 4 Cl py
51 1.162444 2 C py 87 1.000891 3 Cl pz
23 -0.995070 1 S px 85 -0.918414 3 Cl px
Vector 48 Occ=0.000000D+00 E= 3.250802D-01
MO Center= 5.5D-01, 5.0D-03, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.563708 2 C s 84 -8.391245 3 Cl s
119 -7.971623 4 Cl s 22 5.205546 1 S s
50 3.961818 2 C px 87 -2.444627 3 Cl pz
122 2.156905 4 Cl pz 120 1.805874 4 Cl px
23 1.587389 1 S px 85 1.514044 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.484560D-01
MO Center= 3.7D-01, 7.9D-02, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 10.399845 4 Cl s 49 -8.949542 2 C s
84 -4.125232 3 Cl s 52 -3.699544 2 C pz
51 2.808885 2 C py 122 -2.730415 4 Cl pz
120 -1.942684 4 Cl px 22 1.910720 1 S s
87 -1.486300 3 Cl pz 135 1.194871 5 H s
Vector 50 Occ=0.000000D+00 E= 3.839293D-01
MO Center= -7.8D-01, 9.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 38.518362 2 C s 22 -16.856088 1 S s
84 -16.252870 3 Cl s 119 -9.078494 4 Cl s
51 -8.983372 2 C py 136 3.609787 5 H s
87 -3.520949 3 Cl pz 52 -3.181460 2 C pz
23 -2.596022 1 S px 85 2.255216 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.750660D-01
MO Center= -1.9D+00, -5.5D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.626460 2 C s 22 -5.612741 1 S s
84 -3.942561 3 Cl s 25 3.024394 1 S pz
21 -2.589196 1 S pz 136 2.014531 5 H s
51 -1.994281 2 C py 119 -1.429779 4 Cl s
23 -1.312753 1 S px 52 -1.223132 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.898632D-01
MO Center= -1.7D+00, -6.5D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.197324 1 S s 19 2.509845 1 S px
49 -2.319537 2 C s 20 1.577524 1 S py
136 -1.566410 5 H s 50 1.351032 2 C px
25 -1.282314 1 S pz 84 1.019665 3 Cl s
135 -1.020173 5 H s 23 -0.893441 1 S px
Vector 53 Occ=0.000000D+00 E= 4.956892D-01
MO Center= -1.6D+00, -6.5D-01, 1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.434378 2 C s 22 -3.545372 1 S s
84 -2.733515 3 Cl s 20 -2.355277 1 S py
51 -1.613991 2 C py 23 -1.499253 1 S px
24 1.287055 1 S py 119 -1.231207 4 Cl s
19 1.062131 1 S px 136 0.874610 5 H s
Vector 54 Occ=0.000000D+00 E= 5.283795D-01
MO Center= -4.9D-01, -2.9D-01, -4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.443843 4 Cl s 49 -1.862987 2 C s
135 1.316208 5 H s 122 -0.892826 4 Cl pz
51 0.791633 2 C py 19 0.721938 1 S px
120 -0.665482 4 Cl px 52 -0.597201 2 C pz
20 0.542410 1 S py 23 -0.508616 1 S px
Vector 55 Occ=0.000000D+00 E= 5.570212D-01
MO Center= -6.6D-01, -2.9D-01, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.598130 2 C s 119 -2.194123 4 Cl s
22 -1.458089 1 S s 52 1.023948 2 C pz
83 -0.847043 3 Cl pz 21 0.796711 1 S pz
84 0.748879 3 Cl s 51 -0.649488 2 C py
87 0.631012 3 Cl pz 122 0.626906 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.784364D-01
MO Center= -3.7D-01, -3.1D-01, -4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.592301 5 H s 21 1.580252 1 S pz
83 -1.138325 3 Cl pz 20 1.123737 1 S py
119 1.051427 4 Cl s 136 -1.009810 5 H s
81 0.997872 3 Cl px 45 0.878743 2 C s
52 -0.765402 2 C pz 6 -0.716099 1 S s
Vector 57 Occ=0.000000D+00 E= 5.946842D-01
MO Center= 2.9D-01, -1.4D-01, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.442687 2 C s 118 -1.182975 4 Cl pz
119 -1.158906 4 Cl s 45 -1.022680 2 C s
84 -0.997097 3 Cl s 122 0.942507 4 Cl pz
116 -0.869740 4 Cl px 117 0.597240 4 Cl py
50 0.567734 2 C px 19 0.564349 1 S px
Vector 58 Occ=0.000000D+00 E= 5.972575D-01
MO Center= 2.1D-01, 2.8D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.243026 4 Cl s 52 -1.582468 2 C pz
118 -1.411130 4 Cl pz 22 -1.351808 1 S s
49 -1.179958 2 C s 83 -1.088637 3 Cl pz
136 0.793097 5 H s 50 -0.767170 2 C px
84 -0.759986 3 Cl s 81 0.611120 3 Cl px
Vector 59 Occ=0.000000D+00 E= 6.092216D-01
MO Center= -3.8D-01, -2.3D-01, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.242895 2 C s 84 -4.172810 3 Cl s
119 -3.956034 4 Cl s 22 -3.047771 1 S s
51 -2.770455 2 C py 135 -2.551345 5 H s
136 2.336620 5 H s 21 -1.832542 1 S pz
20 -1.432224 1 S py 25 1.428076 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.356466D-01
MO Center= 6.4D-01, 2.1D-01, 5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.066298 2 C px 46 1.033403 2 C px
117 0.959912 4 Cl py 118 0.912499 4 Cl pz
82 0.788254 3 Cl py 122 -0.589348 4 Cl pz
83 -0.556436 3 Cl pz 114 -0.557915 4 Cl py
119 0.541514 4 Cl s 81 -0.513831 3 Cl px
Vector 61 Occ=0.000000D+00 E= 6.448776D-01
MO Center= 9.2D-01, 2.7D-02, -7.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.359867 2 C s 22 3.295114 1 S s
136 -2.043632 5 H s 84 1.559721 3 Cl s
51 1.433164 2 C py 81 1.370088 3 Cl px
85 -1.300692 3 Cl px 83 1.173850 3 Cl pz
117 1.088010 4 Cl py 82 1.029014 3 Cl py
Vector 62 Occ=0.000000D+00 E= 6.540556D-01
MO Center= 5.4D-01, 1.1D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.592527 2 C s 119 -2.508585 4 Cl s
51 -1.698441 2 C py 84 -1.695506 3 Cl s
22 -1.335576 1 S s 82 -1.332010 3 Cl py
86 1.068882 3 Cl py 117 1.070520 4 Cl py
45 -0.999538 2 C s 121 -0.870502 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.561489D-01
MO Center= 9.9D-01, -3.4D-02, 7.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.822791 4 Cl px 120 -1.399764 4 Cl px
81 -0.991196 3 Cl px 85 0.968252 3 Cl px
118 -0.811776 4 Cl pz 113 -0.728036 4 Cl px
122 0.727842 4 Cl pz 84 -0.624628 3 Cl s
48 0.510422 2 C pz 25 -0.489451 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.671920D-01
MO Center= 5.2D-01, 6.0D-02, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.083844 1 S s 49 -2.011601 2 C s
136 -1.768281 5 H s 45 -1.567754 2 C s
84 1.363600 3 Cl s 83 1.185729 3 Cl pz
82 1.057213 3 Cl py 119 0.936372 4 Cl s
19 0.822902 1 S px 25 -0.791037 1 S pz
Vector 65 Occ=0.000000D+00 E= 6.726820D-01
MO Center= 2.9D-01, 6.7D-02, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.536585 2 C s 46 1.314815 2 C px
117 -0.975158 4 Cl py 50 -0.899778 2 C px
81 0.771895 3 Cl px 119 -0.750623 4 Cl s
135 -0.748898 5 H s 121 0.644081 4 Cl py
51 -0.636684 2 C py 116 0.622558 4 Cl px
Vector 66 Occ=0.000000D+00 E= 6.952766D-01
MO Center= 2.6D-01, 9.5D-02, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.431829 2 C pz 119 -1.437031 4 Cl s
49 1.279452 2 C s 22 0.947473 1 S s
83 0.627010 3 Cl pz 118 0.614219 4 Cl pz
52 -0.589459 2 C pz 117 -0.563439 4 Cl py
135 -0.542107 5 H s 116 0.530658 4 Cl px
Vector 67 Occ=0.000000D+00 E= 7.228622D-01
MO Center= 2.1D-01, -3.5D-02, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.072051 2 C s 22 -2.794369 1 S s
119 -2.069132 4 Cl s 136 1.817706 5 H s
84 -1.755420 3 Cl s 135 -1.693159 5 H s
51 -1.305458 2 C py 20 -1.168361 1 S py
21 -1.171729 1 S pz 25 1.085431 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.383540D-01
MO Center= 6.5D-01, -4.7D-03, 5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.346991 2 C s 22 -1.734113 1 S s
84 -1.552680 3 Cl s 136 1.052176 5 H s
21 -0.841309 1 S pz 48 -0.644261 2 C pz
51 -0.635784 2 C py 25 0.594919 1 S pz
135 -0.566144 5 H s 83 -0.511621 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.486147D-01
MO Center= 1.6D-01, 8.7D-02, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.635279 4 Cl s 49 3.374667 2 C s
22 1.783095 1 S s 48 1.291976 2 C pz
84 -0.988813 3 Cl s 50 0.972327 2 C px
118 0.970483 4 Cl pz 6 -0.849878 1 S s
51 -0.849507 2 C py 116 0.766927 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.657488D-01
MO Center= 2.5D-01, 5.4D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.532033 3 Cl s 49 -2.665673 2 C s
22 -1.757409 1 S s 48 1.154283 2 C pz
6 0.943166 1 S s 83 0.928120 3 Cl pz
87 0.823377 3 Cl pz 19 -0.793301 1 S px
46 -0.772885 2 C px 135 -0.776429 5 H s
Vector 71 Occ=0.000000D+00 E= 8.045449D-01
MO Center= -9.1D-01, -2.1D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.311145 2 C s 84 -3.116561 3 Cl s
6 -2.332692 1 S s 135 1.159721 5 H s
50 1.147211 2 C px 22 1.119290 1 S s
5 0.891383 1 S s 46 -0.841318 2 C px
51 -0.823430 2 C py 87 -0.787426 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.657252D-01
MO Center= -4.7D-02, -8.0D-02, 4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.181361 1 S s 21 -0.874075 1 S pz
48 0.844097 2 C pz 49 -0.833059 2 C s
83 0.777258 3 Cl pz 84 0.737073 3 Cl s
6 -0.710760 1 S s 81 0.670335 3 Cl px
85 -0.645801 3 Cl px 116 -0.612169 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.812334D-01
MO Center= 4.0D-01, 2.2D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.776030 2 C s 119 -3.328002 4 Cl s
22 -1.908139 1 S s 51 -0.949052 2 C py
84 -0.940592 3 Cl s 122 0.880722 4 Cl pz
47 -0.858749 2 C py 48 0.846298 2 C pz
116 0.769255 4 Cl px 46 0.657937 2 C px
Vector 74 Occ=0.000000D+00 E= 8.851304D-01
MO Center= -1.3D-01, 4.0D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.423422 2 C s 84 -4.297498 3 Cl s
22 -4.217558 1 S s 119 -2.716637 4 Cl s
51 -1.588167 2 C py 46 1.530592 2 C px
136 1.481551 5 H s 47 -1.034918 2 C py
6 0.961784 1 S s 87 -0.913761 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.114244D-01
MO Center= -2.1D-01, 3.9D-01, -9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.402651 2 C s 22 -5.295815 1 S s
84 -4.824965 3 Cl s 119 -2.727134 4 Cl s
51 -2.229699 2 C py 47 -1.685134 2 C py
6 -1.487601 1 S s 23 -1.208179 1 S px
87 -1.209010 3 Cl pz 135 1.059967 5 H s
Vector 76 Occ=0.000000D+00 E= 9.515539D-01
MO Center= 2.3D-01, 3.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.174691 2 C s 119 -4.643117 4 Cl s
84 -3.840221 3 Cl s 6 -2.877083 1 S s
50 2.370962 2 C px 46 -1.896320 2 C px
51 -1.509194 2 C py 45 1.123669 2 C s
47 -0.948346 2 C py 24 0.896644 1 S py
Vector 77 Occ=0.000000D+00 E= 9.644965D-01
MO Center= -1.1D+00, -3.2D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.772746 2 C s 119 -1.961185 4 Cl s
6 -1.297888 1 S s 134 1.184227 5 H s
51 -1.064332 2 C py 84 -1.017720 3 Cl s
25 -0.953277 1 S pz 45 -0.912980 2 C s
21 0.873810 1 S pz 135 -0.720767 5 H s
Vector 78 Occ=0.000000D+00 E= 9.756437D-01
MO Center= 8.9D-02, 4.0D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.970361 3 Cl s 49 -4.144556 2 C s
52 2.573928 2 C pz 22 1.791941 1 S s
48 -1.611035 2 C pz 68 -1.405239 3 Cl s
136 -1.218453 5 H s 119 -1.077340 4 Cl s
103 0.981049 4 Cl s 25 -0.949524 1 S pz
Vector 79 Occ=0.000000D+00 E= 1.039281D+00
MO Center= -1.2D+00, -5.3D-02, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 19.152517 2 C s 84 -6.420127 3 Cl s
22 -6.378282 1 S s 119 -5.517506 4 Cl s
6 -4.898226 1 S s 51 -4.807804 2 C py
5 2.067118 1 S s 19 -1.699680 1 S px
122 1.322312 4 Cl pz 87 -1.291322 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.046193D+00
MO Center= -1.4D+00, -7.2D-01, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.338156 2 C s 141 0.977405 5 H py
119 -0.923787 4 Cl s 48 -0.836240 2 C pz
140 -0.634807 5 H px 52 0.574916 2 C pz
32 0.496151 1 S d -1 68 -0.484414 3 Cl s
6 -0.476589 1 S s 33 -0.417276 1 S d 0
Vector 81 Occ=0.000000D+00 E= 1.080592D+00
MO Center= -1.2D+00, -5.3D-01, -7.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.501329 2 C s 84 -3.773116 3 Cl s
6 -2.588128 1 S s 22 -1.394229 1 S s
19 -1.282118 1 S px 5 1.111066 1 S s
51 -1.080406 2 C py 135 1.053795 5 H s
52 -1.018886 2 C pz 87 -1.006384 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.188067D+00
MO Center= -5.8D-02, 5.4D-02, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.150755 2 C s 22 -4.896283 1 S s
45 -3.552439 2 C s 6 2.199647 1 S s
23 -1.750270 1 S px 41 1.695977 2 C s
51 -1.646133 2 C py 102 1.215552 4 Cl s
47 1.176974 2 C py 103 -1.021229 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.261536D+00
MO Center= -1.2D-01, 3.1D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.295452 2 C s 84 -1.971420 3 Cl s
22 -1.842854 1 S s 62 -1.051557 2 C d 2
47 -0.950890 2 C py 51 -0.799889 2 C py
103 -0.777811 4 Cl s 45 -0.761750 2 C s
52 -0.552218 2 C pz 102 0.522637 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.276502D+00
MO Center= 8.2D-02, 4.3D-01, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.007353 2 C s 22 -1.810352 1 S s
60 -1.040414 2 C d 0 46 0.637478 2 C px
58 -0.499213 2 C d -2 103 -0.501452 4 Cl s
50 -0.470344 2 C px 51 -0.461166 2 C py
84 -0.456819 3 Cl s 47 -0.451745 2 C py
Vector 85 Occ=0.000000D+00 E= 1.300384D+00
MO Center= 2.1D-01, 1.4D-01, -9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.625470 3 Cl s 49 -1.867146 2 C s
68 -1.615788 3 Cl s 67 1.429612 3 Cl s
103 1.425619 4 Cl s 119 -1.377861 4 Cl s
102 -1.358576 4 Cl s 87 1.039138 3 Cl pz
52 0.768793 2 C pz 59 -0.742955 2 C d -1
Vector 86 Occ=0.000000D+00 E= 1.322865D+00
MO Center= -1.8D-01, 1.9D-01, -3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.927245 2 C s 119 -1.759136 4 Cl s
68 -1.244214 3 Cl s 67 1.151358 3 Cl s
103 1.126895 4 Cl s 84 0.911744 3 Cl s
45 -0.854389 2 C s 102 -0.815645 4 Cl s
61 -0.721527 2 C d 1 22 -0.705078 1 S s
Vector 87 Occ=0.000000D+00 E= 1.437976D+00
MO Center= 8.3D-02, 2.4D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.148355 2 C s 6 -3.463997 1 S s
47 -2.646216 2 C py 68 -2.396904 3 Cl s
103 -2.316730 4 Cl s 41 -1.857778 2 C s
49 1.853402 2 C s 19 -1.351604 1 S px
67 1.337767 3 Cl s 102 1.301850 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.508426D+00
MO Center= -7.7D-01, -2.8D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.938234 1 S s 46 2.562908 2 C px
103 -2.140922 4 Cl s 142 -1.984934 5 H pz
18 -1.953131 1 S pz 135 -1.944702 5 H s
134 -1.919381 5 H s 22 -1.579400 1 S s
68 -1.406898 3 Cl s 45 1.142295 2 C s
Vector 89 Occ=0.000000D+00 E= 1.534329D+00
MO Center= -2.8D-04, 4.3D-01, -3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.203295 3 Cl s 48 3.528877 2 C pz
84 -1.753898 3 Cl s 103 -1.523471 4 Cl s
83 1.504421 3 Cl pz 61 -1.439838 2 C d 1
67 -1.431887 3 Cl s 46 -1.391271 2 C px
52 -1.293278 2 C pz 59 -1.069621 2 C d -1
Vector 90 Occ=0.000000D+00 E= 1.549915D+00
MO Center= -5.0D-01, -1.3D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.364145 4 Cl s 46 -2.344576 2 C px
119 -1.874457 4 Cl s 134 -1.866037 5 H s
142 -1.842630 5 H pz 135 -1.793810 5 H s
18 -1.738749 1 S pz 48 -1.430368 2 C pz
102 -1.339779 4 Cl s 33 1.240936 1 S d 0
Vector 91 Occ=0.000000D+00 E= 1.901305D+00
MO Center= -1.6D+00, -5.0D-01, 6.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.480443 2 C s 17 1.664714 1 S py
14 -1.440868 1 S py 22 -1.119820 1 S s
16 -1.041794 1 S px 20 -1.039873 1 S py
84 -0.920444 3 Cl s 13 0.905631 1 S px
18 -0.659567 1 S pz 19 0.636161 1 S px
Vector 92 Occ=0.000000D+00 E= 1.994370D+00
MO Center= -1.6D+00, -4.5D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.494691 2 C s 18 3.267192 1 S pz
84 -2.370357 3 Cl s 6 -2.082016 1 S s
22 -2.019449 1 S s 134 1.833326 5 H s
15 -1.790520 1 S pz 119 -1.660761 4 Cl s
51 -1.415837 2 C py 21 -1.196232 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.124576D+00
MO Center= -1.5D+00, -4.0D-01, 8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.700408 1 S px 6 2.597148 1 S s
45 -2.257252 2 C s 17 1.946881 1 S py
22 -1.708076 1 S s 13 -1.545189 1 S px
46 1.483027 2 C px 47 1.454293 2 C py
84 1.134171 3 Cl s 50 -1.117328 2 C px
Vector 94 Occ=0.000000D+00 E= 2.386068D+00
MO Center= -1.4D+00, -4.2D-01, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.168524 2 C s 119 -0.907849 4 Cl s
28 -0.817852 1 S d 0 33 0.727043 1 S d 0
26 -0.540252 1 S d -2 134 -0.476162 5 H s
76 0.411087 3 Cl py 79 -0.410162 3 Cl py
31 0.376111 1 S d -2 6 0.364461 1 S s
Vector 95 Occ=0.000000D+00 E= 2.400186D+00
MO Center= -1.5D+00, -4.5D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.912904 1 S d -1 49 0.902539 2 C s
32 -0.785948 1 S d -1 6 -0.728043 1 S s
134 0.576907 5 H s 119 -0.498893 4 Cl s
29 0.461911 1 S d 1 22 -0.424865 1 S s
21 0.394363 1 S pz 34 -0.349559 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.429220D+00
MO Center= -1.2D+00, -4.0D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.535933 2 C s 30 0.920115 1 S d 2
35 -0.712049 1 S d 2 84 -0.619498 3 Cl s
22 -0.612322 1 S s 114 -0.423870 4 Cl py
111 0.421181 4 Cl py 119 -0.378423 4 Cl s
79 -0.369448 3 Cl py 76 0.360670 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.464068D+00
MO Center= 7.3D-01, 6.5D-02, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.037452 3 Cl py 76 0.979227 3 Cl py
115 0.942424 4 Cl pz 112 -0.876260 4 Cl pz
78 0.826047 3 Cl px 80 0.828161 3 Cl pz
75 -0.784432 3 Cl px 114 0.780036 4 Cl py
77 -0.758573 3 Cl pz 111 -0.743713 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.482037D+00
MO Center= 3.4D-01, 5.6D-02, -8.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.304512 3 Cl py 76 1.212332 3 Cl py
78 -1.048270 3 Cl px 75 0.983671 3 Cl px
49 -0.925454 2 C s 22 0.751501 1 S s
82 0.746217 3 Cl py 81 0.657140 3 Cl px
136 -0.615629 5 H s 84 0.571982 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.492998D+00
MO Center= 4.2D-01, -1.1D-01, 7.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.473276 4 Cl py 111 1.350524 4 Cl py
117 0.784476 4 Cl py 49 -0.740892 2 C s
113 -0.714059 4 Cl px 110 0.687848 4 Cl px
115 0.658539 4 Cl pz 6 0.644225 1 S s
112 -0.573133 4 Cl pz 105 -0.533025 4 Cl py
Vector 100 Occ=0.000000D+00 E= 2.511546D+00
MO Center= 6.4D-01, -5.4D-02, 4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.316858 2 C s 113 -1.077437 4 Cl px
78 -1.053225 3 Cl px 110 0.996507 4 Cl px
75 0.956331 3 Cl px 115 0.788164 4 Cl pz
79 0.765574 3 Cl py 112 -0.743906 4 Cl pz
76 -0.692403 3 Cl py 84 -0.630692 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.519564D+00
MO Center= -5.2D-01, -2.1D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.068790 2 C s 22 -1.255692 1 S s
84 -1.097240 3 Cl s 80 0.783837 3 Cl pz
77 -0.707488 3 Cl pz 6 -0.660744 1 S s
114 -0.645008 4 Cl py 34 -0.600366 1 S d 1
29 0.585812 1 S d 1 111 0.575196 4 Cl py
Vector 102 Occ=0.000000D+00 E= 2.567862D+00
MO Center= -1.6D-01, -1.0D-01, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.152775 2 C s 134 -1.141096 5 H s
17 -0.841400 1 S py 16 -0.791250 1 S px
31 -0.768653 1 S d -2 46 -0.765576 2 C px
6 -0.726945 1 S s 33 0.642261 1 S d 0
26 0.620834 1 S d -2 18 -0.600692 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.585858D+00
MO Center= 5.7D-01, 5.6D-02, -7.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.947712 3 Cl pz 78 0.933136 3 Cl px
48 -0.847104 2 C pz 52 0.824135 2 C pz
119 -0.815152 4 Cl s 75 -0.751925 3 Cl px
77 0.727233 3 Cl pz 68 -0.680990 3 Cl s
84 0.680489 3 Cl s 134 0.663609 5 H s
Vector 104 Occ=0.000000D+00 E= 2.592396D+00
MO Center= 2.9D-01, -7.4D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.313531 4 Cl px 110 -1.081439 4 Cl px
115 0.977442 4 Cl pz 46 0.826772 2 C px
112 -0.765917 4 Cl pz 48 0.759208 2 C pz
103 -0.741045 4 Cl s 6 0.593711 1 S s
17 0.587957 1 S py 45 -0.562913 2 C s
Vector 105 Occ=0.000000D+00 E= 2.613712D+00
MO Center= 6.4D-01, 1.1D-01, -4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.985308 2 C s 84 -0.548933 3 Cl s
92 -0.538153 3 Cl d 2 119 -0.503960 4 Cl s
80 0.489973 3 Cl pz 89 -0.444576 3 Cl d -1
124 -0.425155 4 Cl d -1 46 -0.419050 2 C px
77 -0.390409 3 Cl pz 88 -0.357836 3 Cl d -2
Vector 106 Occ=0.000000D+00 E= 2.621564D+00
MO Center= 8.1D-01, 5.3D-02, 8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.718342 2 C s 84 -1.293070 3 Cl s
119 -1.213134 4 Cl s 22 -0.894594 1 S s
51 -0.751362 2 C py 80 0.745323 3 Cl pz
115 -0.707038 4 Cl pz 127 -0.668675 4 Cl d 2
77 -0.612224 3 Cl pz 136 0.611906 5 H s
Vector 107 Occ=0.000000D+00 E= 2.633112D+00
MO Center= 4.4D-01, 1.0D-01, -3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.876674 2 C s 48 0.784097 2 C pz
80 0.724382 3 Cl pz 78 -0.579650 3 Cl px
119 -0.552471 4 Cl s 77 -0.543912 3 Cl pz
84 -0.527581 3 Cl s 68 0.521304 3 Cl s
18 -0.448301 1 S pz 75 0.439240 3 Cl px
Vector 108 Occ=0.000000D+00 E= 2.675315D+00
MO Center= 2.7D-01, -4.8D-02, 9.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.294019 1 S s 134 1.245456 5 H s
45 -1.107109 2 C s 6 0.834084 1 S s
47 0.808707 2 C py 16 0.803179 1 S px
46 0.758261 2 C px 49 -0.726615 2 C s
17 0.692165 1 S py 18 0.539024 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.712804D+00
MO Center= 3.8D-01, 2.8D-02, -7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.129960 5 H s 6 -0.827095 1 S s
84 0.618131 3 Cl s 48 -0.569151 2 C pz
89 0.558061 3 Cl d -1 18 0.539112 1 S pz
49 -0.500161 2 C s 88 -0.478299 3 Cl d -2
94 -0.450526 3 Cl d -1 22 0.445796 1 S s
Vector 110 Occ=0.000000D+00 E= 2.748788D+00
MO Center= 6.0D-01, -5.9D-02, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.509478 2 C s 22 -1.133325 1 S s
134 -0.749920 5 H s 80 -0.643138 3 Cl pz
119 -0.639470 4 Cl s 47 -0.610213 2 C py
123 0.519146 4 Cl d -2 51 -0.496888 2 C py
77 0.471965 3 Cl pz 115 0.472380 4 Cl pz
Vector 111 Occ=0.000000D+00 E= 2.758284D+00
MO Center= 6.0D-01, 3.7D-02, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.734990 4 Cl s 115 0.617909 4 Cl pz
49 -0.554608 2 C s 127 -0.540245 4 Cl d 2
50 -0.500816 2 C px 91 -0.487360 3 Cl d 1
46 0.461629 2 C px 134 0.463544 5 H s
84 0.452382 3 Cl s 112 -0.452317 4 Cl pz
Vector 112 Occ=0.000000D+00 E= 2.769195D+00
MO Center= 7.3D-01, 9.5D-02, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.035191 2 C s 84 -1.022440 3 Cl s
48 0.968039 2 C pz 125 -0.720347 4 Cl d 0
52 -0.652807 2 C pz 80 0.604953 3 Cl pz
130 0.573080 4 Cl d 0 90 0.531529 3 Cl d 0
68 0.468440 3 Cl s 115 0.459866 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.787703D+00
MO Center= 4.4D-01, 3.7D-02, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.079450 2 C s 84 -1.408430 3 Cl s
48 -1.241386 2 C pz 134 1.230706 5 H s
6 -1.098772 1 S s 103 0.764575 4 Cl s
46 -0.649794 2 C px 68 -0.579684 3 Cl s
118 -0.569641 4 Cl pz 133 -0.533803 5 H s
Vector 114 Occ=0.000000D+00 E= 2.840655D+00
MO Center= -4.2D-01, -2.4D-01, -1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.027909 5 H s 49 2.093124 2 C s
6 -2.031587 1 S s 18 1.421662 1 S pz
119 -1.411183 4 Cl s 133 -1.154810 5 H s
142 0.986999 5 H pz 68 0.908179 3 Cl s
46 -0.845618 2 C px 135 -0.817195 5 H s
Vector 115 Occ=0.000000D+00 E= 2.890844D+00
MO Center= -8.8D-02, 2.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.311802 2 C s 84 -2.990849 3 Cl s
45 2.501117 2 C s 22 -2.424481 1 S s
119 -2.364634 4 Cl s 6 -2.166719 1 S s
47 -1.904345 2 C py 51 -1.485254 2 C py
134 1.397289 5 H s 103 -1.212607 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.189631D+00
MO Center= -2.8D-01, 3.8D-01, 2.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.378636 2 C s 6 -2.096215 1 S s
49 -2.086242 2 C s 43 -1.568795 2 C py
22 1.436182 1 S s 16 -1.388557 1 S px
39 1.087455 2 C py 17 -0.947036 1 S py
103 -0.831861 4 Cl s 68 -0.736422 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.326718D+00
MO Center= 1.9D-02, 4.5D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.992921 2 C s 42 -1.703404 2 C px
103 1.408144 4 Cl s 45 -1.217172 2 C s
38 1.140024 2 C px 115 -1.071749 4 Cl pz
68 1.016927 3 Cl s 80 0.904990 3 Cl pz
84 -0.882110 3 Cl s 17 -0.805427 1 S py
Vector 118 Occ=0.000000D+00 E= 3.393196D+00
MO Center= -2.3D-03, 4.9D-01, -7.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.819113 3 Cl s 44 1.650001 2 C pz
80 1.298635 3 Cl pz 40 -1.118434 2 C pz
103 -1.070240 4 Cl s 61 -1.027249 2 C d 1
48 1.018619 2 C pz 78 -0.837624 3 Cl px
134 -0.794166 5 H s 49 -0.719000 2 C s
Vector 119 Occ=0.000000D+00 E= 3.588101D+00
MO Center= -1.7D-01, 6.4D-01, 4.1D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.118805 2 C d 2 62 -0.805265 2 C d 2
45 0.651214 2 C s 6 -0.569205 1 S s
47 -0.549491 2 C py 16 -0.484163 1 S px
49 0.332864 2 C s 55 -0.294158 2 C d 0
84 -0.291508 3 Cl s 35 -0.280619 1 S d 2
Vector 120 Occ=0.000000D+00 E= 3.615498D+00
MO Center= -1.4D-01, 5.7D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.852394 2 C d 0 103 -0.729172 4 Cl s
45 0.707629 2 C s 49 -0.628401 2 C s
115 0.604771 4 Cl pz 60 -0.551263 2 C d 0
56 -0.512500 2 C d 1 58 -0.454126 2 C d -2
46 0.434833 2 C px 53 0.434732 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.636316D+00
MO Center= -1.1D-01, 6.0D-01, -5.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.212531 3 Cl s 45 -0.922039 2 C s
80 0.865982 3 Cl pz 59 -0.846883 2 C d -1
48 0.818045 2 C pz 54 0.746517 2 C d -1
18 -0.609622 1 S pz 56 -0.610219 2 C d 1
6 0.556846 1 S s 77 -0.532140 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.734342D+00
MO Center= -1.3D-01, 6.3D-01, 2.6D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.325225 1 S s 49 -1.235335 2 C s
46 1.207405 2 C px 84 1.010427 3 Cl s
58 -0.936276 2 C d -2 53 0.863920 2 C d -2
68 -0.632650 3 Cl s 16 0.623324 1 S px
60 0.607277 2 C d 0 55 -0.578456 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.744556D+00
MO Center= -2.4D-01, 5.6D-01, -1.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.230113 2 C pz 49 -1.168232 2 C s
103 -0.955624 4 Cl s 6 0.896054 1 S s
59 -0.790228 2 C d -1 119 0.792336 4 Cl s
54 0.771369 2 C d -1 61 -0.690049 2 C d 1
46 0.683479 2 C px 56 0.669801 2 C d 1
Vector 124 Occ=0.000000D+00 E= 3.921497D+00
MO Center= -1.6D+00, -9.7D-01, -1.2D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.013509 5 H py 141 -0.654288 5 H py
137 -0.579995 5 H px 119 0.541550 4 Cl s
139 -0.431783 5 H pz 140 0.397648 5 H px
49 -0.351186 2 C s 142 0.318332 5 H pz
48 -0.242663 2 C pz 20 0.238257 1 S py
Vector 125 Occ=0.000000D+00 E= 4.003846D+00
MO Center= -1.5D+00, -9.4D-01, -1.2D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.970964 1 S s 137 -0.902716 5 H px
142 -0.877279 5 H pz 139 0.863923 5 H pz
22 -0.766033 1 S s 140 0.660129 5 H px
135 -0.599613 5 H s 136 0.576691 5 H s
18 -0.474296 1 S pz 49 0.421644 2 C s
Vector 126 Occ=0.000000D+00 E= 4.089142D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.297193 1 S s 135 -1.206354 5 H s
142 -1.027934 5 H pz 139 0.849028 5 H pz
138 0.706904 5 H py 141 -0.696764 5 H py
84 0.690789 3 Cl s 137 0.646883 5 H px
18 -0.619204 1 S pz 119 -0.587557 4 Cl s
Vector 127 Occ=0.000000D+00 E= 8.272100D+00
MO Center= -1.6D+00, -5.1D-01, 5.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.247435 2 C s 4 3.018774 1 S s
3 -2.563204 1 S s 5 -1.914746 1 S s
84 1.430313 3 Cl s 6 1.170864 1 S s
119 1.119394 4 Cl s 51 0.879223 2 C py
22 0.463119 1 S s 2 0.456691 1 S s
Vector 128 Occ=0.000000D+00 E= 1.011880D+01
MO Center= 7.4D-01, 1.7D-01, -1.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.103480 3 Cl s 65 -2.613374 3 Cl s
67 -1.987373 3 Cl s 68 1.683153 3 Cl s
84 -1.130499 3 Cl s 119 0.713324 4 Cl s
101 -0.691131 4 Cl s 100 0.584406 4 Cl s
45 -0.503335 2 C s 52 -0.497357 2 C pz
Vector 129 Occ=0.000000D+00 E= 1.012727D+01
MO Center= 9.1D-01, -4.3D-02, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.102735 4 Cl s 100 -2.613187 4 Cl s
102 -1.993746 4 Cl s 49 -1.803772 2 C s
103 1.723490 4 Cl s 22 1.495816 1 S s
84 0.753131 3 Cl s 45 -0.713744 2 C s
66 0.699055 3 Cl s 119 -0.678894 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768407D+01
MO Center= -1.6D+00, -5.1D-01, 7.1D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.096867 1 S py 8 -0.966164 1 S py
14 -0.757870 1 S py 49 0.723424 2 C s
10 -0.715972 1 S px 7 0.630691 1 S px
13 0.493105 1 S px 17 0.486623 1 S py
12 -0.423813 1 S pz 9 0.373310 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781691D+01
MO Center= -1.6D+00, -5.0D-01, 7.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.561800 2 C s 12 1.321522 1 S pz
9 -1.153524 1 S pz 15 -0.970826 1 S pz
18 0.897534 1 S pz 84 -0.662800 3 Cl s
22 -0.575455 1 S s 6 -0.526047 1 S s
119 -0.508137 4 Cl s 51 -0.400141 2 C py
Vector 132 Occ=0.000000D+00 E= 1.794408D+01
MO Center= -1.6D+00, -5.0D-01, 7.1D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.163682 1 S px 7 -1.005417 1 S px
13 -0.920340 1 S px 16 0.913948 1 S px
6 0.824778 1 S s 11 0.789568 1 S py
45 -0.787150 2 C s 8 -0.682144 1 S py
17 0.647166 1 S py 14 -0.627253 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364924D+01
MO Center= -1.8D-01, 6.4D-01, 4.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183404 2 C s 36 2.027084 2 C s
49 1.764385 2 C s 45 -0.925149 2 C s
22 -0.796011 1 S s 41 0.600635 2 C s
84 -0.499193 3 Cl s 119 -0.465248 4 Cl s
51 -0.398398 2 C py 6 0.242539 1 S s
Vector 134 Occ=0.000000D+00 E= 2.611569D+01
MO Center= 8.1D-01, 8.4D-02, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.863198 3 Cl py 70 1.844022 3 Cl py
109 -1.587179 4 Cl pz 106 -1.570515 4 Cl pz
74 -1.318843 3 Cl pz 71 -1.305149 3 Cl pz
76 -1.308198 3 Cl py 108 -1.304308 4 Cl py
105 -1.290737 4 Cl py 72 -1.209912 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616868D+01
MO Center= 8.5D-01, 3.7D-02, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.648860 4 Cl py 105 2.622552 4 Cl py
73 2.094029 3 Cl py 70 2.073477 3 Cl py
111 -1.865126 4 Cl py 76 -1.475686 3 Cl py
114 0.979515 4 Cl py 79 0.776361 3 Cl py
49 0.625403 2 C s 117 -0.457494 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621511D+01
MO Center= 8.4D-01, 4.5D-02, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.934014 4 Cl px 73 1.917342 3 Cl py
104 -1.915626 4 Cl px 70 1.899397 3 Cl py
108 -1.455780 4 Cl py 105 -1.441969 4 Cl py
110 1.367036 4 Cl px 76 -1.356700 3 Cl py
109 1.148883 4 Cl pz 106 1.137921 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623932D+01
MO Center= 8.0D-01, 1.1D-01, -5.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.594343 3 Cl px 69 2.570579 3 Cl px
75 -1.838222 3 Cl px 107 1.701589 4 Cl px
104 1.685751 4 Cl px 110 -1.203565 4 Cl px
74 1.013149 3 Cl pz 71 1.003951 3 Cl pz
78 0.984318 3 Cl px 109 -0.887510 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.698776D+01
MO Center= 8.4D-01, 4.5D-02, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.999755 4 Cl pz 109 2.004114 4 Cl pz
104 1.910019 4 Cl px 107 1.914283 4 Cl px
112 -1.511601 4 Cl pz 71 1.481761 3 Cl pz
74 1.484457 3 Cl pz 110 -1.441792 4 Cl px
69 -1.363525 3 Cl px 72 -1.366270 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.723406D+01
MO Center= 7.7D-01, 1.2D-01, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.657535 3 Cl pz 74 2.657787 3 Cl pz
77 -2.032598 3 Cl pz 106 -1.838991 4 Cl pz
109 -1.839713 4 Cl pz 112 1.399988 4 Cl pz
80 1.367057 3 Cl pz 45 -1.100271 2 C s
69 -1.081554 3 Cl px 72 -1.081532 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895776D+02
MO Center= -1.6D+00, -5.1D-01, 7.1D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880726 1 S s 1 -1.538809 1 S s
3 -1.365704 1 S s 4 0.912435 1 S s
49 -0.727568 2 C s 5 -0.421640 1 S s
84 0.325612 3 Cl s 6 0.264014 1 S s
119 0.258822 4 Cl s 51 0.197240 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162194D+02
MO Center= 7.8D-01, 1.2D-01, -7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.644224 3 Cl s 63 -1.322263 3 Cl s
65 -1.246625 3 Cl s 99 -0.987583 4 Cl s
66 0.851058 3 Cl s 98 0.794253 4 Cl s
100 0.748350 4 Cl s 101 -0.510130 4 Cl s
67 -0.397472 3 Cl s 68 0.325080 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162360D+02
MO Center= 8.6D-01, 1.1D-02, 6.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.644249 4 Cl s 98 -1.322268 4 Cl s
100 -1.246831 4 Cl s 64 0.987772 3 Cl s
101 0.851772 4 Cl s 63 -0.794293 3 Cl s
65 -0.749456 3 Cl s 66 0.512796 3 Cl s
49 -0.422813 2 C s 102 -0.404196 4 Cl s
center of mass
--------------
x = 0.01680350 y = -0.07727959 z = -0.02064969
moments of inertia (a.u.)
------------------
614.558706456336 -107.294134613173 -19.991408977475
-107.294134613173 1049.376014942992 44.407654996460
-19.991408977475 44.407654996460 544.926733026328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.122560 0.977618 0.977618 -2.077797
1 0 1 0 -0.421747 2.536906 2.536906 -5.495559
1 0 0 1 -0.387083 0.909485 0.909485 -2.206053
2 2 0 0 -42.180678 -144.716747 -144.716747 247.252817
2 1 1 0 0.049716 -28.091759 -28.091759 56.233234
2 1 0 1 0.354557 -6.276825 -6.276825 12.908208
2 0 2 0 -40.132240 -34.823821 -34.823821 29.515403
2 0 1 1 1.247008 10.351607 10.351607 -19.456205
2 0 0 2 -41.417798 -157.972713 -157.972713 274.527628
Line search:
step= 1.00 grad=-5.9D-03 hess= 2.6D-03 energy= -1357.277744 mode=downhill
new step= 1.15 predicted energy= -1357.277805
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 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.64680920 -0.50959296 0.07212814
2 C 6.0000 -0.18190358 0.66215562 0.04414988
3 Cl 17.0000 0.71942038 0.18047881 -1.52985458
4 Cl 17.0000 0.91787207 -0.05782480 1.44698959
5 H 1.0000 -1.58884143 -0.97735019 -1.17138725
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 246.3589489638
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.2586731820 -5.8067226960 -2.1942411487
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 331.5
Time prior to 1st pass: 331.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2776399239 -1.60D+03 3.89D-04 5.60D-04 332.9
d= 0,ls=0.0,diis 2 -1357.2777658209 -1.26D-04 1.22D-04 4.02D-05 334.2
d= 0,ls=0.0,diis 3 -1357.2777712062 -5.39D-06 5.98D-05 4.60D-05 335.6
d= 0,ls=0.0,diis 4 -1357.2777779320 -6.73D-06 2.47D-05 2.64D-06 336.9
d= 0,ls=0.0,diis 5 -1357.2777785017 -5.70D-07 1.61D-05 3.24D-07 338.2
d= 0,ls=0.0,diis 6 -1357.2777785778 -7.61D-08 6.22D-06 2.28D-08 339.6
Total DFT energy = -1357.277778577786
One electron energy = -2375.375047751191
Coulomb energy = 859.788535110249
Exchange-Corr. energy = -88.050214900621
Nuclear repulsion energy = 246.358948963777
Numeric. integr. density = 58.000007122993
Total iterative time = 8.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024882D+02
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024733D+02
MO Center= 9.2D-01, -5.8D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972445D+01
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046287D+01
MO Center= -1.8D-01, 6.6D-01, 4.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564136 2 C s 37 0.464424 2 C s
49 0.028494 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630102D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616095 3 Cl s 65 0.496342 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050288 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.615226D+00
MO Center= 9.2D-01, -5.8D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616121 4 Cl s 100 0.496343 4 Cl s
99 -0.327302 4 Cl s 98 -0.121985 4 Cl s
102 0.050198 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.090581D+00
MO Center= -1.6D+00, -5.1D-01, 7.1D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598017 1 S s 3 0.515940 1 S s
2 -0.320407 1 S s 1 -0.119720 1 S s
5 0.046739 1 S s 49 0.042706 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354413D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.052756 3 Cl pz 69 -0.579846 3 Cl px
70 0.297881 3 Cl py 74 0.285377 3 Cl pz
72 -0.157182 3 Cl px 73 0.080746 3 Cl py
77 0.039284 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349026D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.081852 3 Cl px 71 0.603346 3 Cl pz
72 0.293146 3 Cl px 74 0.163487 3 Cl pz
75 0.039110 3 Cl px 70 -0.026429 3 Cl py
Vector 10 Occ=2.000000D+00 E=-7.348775D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.202347 3 Cl py 73 0.325789 3 Cl py
71 -0.247887 3 Cl pz 69 0.167630 3 Cl px
74 -0.067170 3 Cl pz 72 0.045424 3 Cl px
76 0.043435 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.339335D+00
MO Center= 9.2D-01, -5.8D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.918976 4 Cl pz 104 0.701623 4 Cl px
105 -0.443301 4 Cl py 109 0.249107 4 Cl pz
107 0.190189 4 Cl px 108 -0.120163 4 Cl py
112 0.034274 4 Cl pz 110 0.026156 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.334255D+00
MO Center= 9.2D-01, -5.8D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.963185 4 Cl px 106 -0.774984 4 Cl pz
107 0.260991 4 Cl px 109 -0.209995 4 Cl pz
105 -0.082128 4 Cl py 110 0.034856 4 Cl px
112 -0.028059 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333922D+00
MO Center= 9.2D-01, -5.8D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.153980 4 Cl py 104 0.338421 4 Cl px
108 0.312683 4 Cl py 106 0.298295 4 Cl pz
107 0.091702 4 Cl px 109 0.080829 4 Cl pz
111 0.041699 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012030D+00
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.478558 1 S pz 11 0.428252 1 S py
10 0.299543 1 S px 9 0.255954 1 S pz
8 0.229045 1 S py 7 0.160216 1 S px
15 0.037698 1 S pz 14 0.034012 1 S py
Vector 15 Occ=2.000000D+00 E=-6.009463D+00
MO Center= -1.6D+00, -5.1D-01, 7.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.485501 1 S px 12 -0.478210 1 S pz
7 0.259886 1 S px 9 -0.255979 1 S pz
11 0.194642 1 S py 8 0.104192 1 S py
13 0.038060 1 S px 15 -0.036979 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.005960D+00
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.530306 1 S py 10 -0.420623 1 S px
8 0.284093 1 S py 7 -0.225340 1 S px
12 -0.211241 1 S pz 9 -0.113170 1 S pz
14 0.039616 1 S py 13 -0.031572 1 S px
Vector 17 Occ=2.000000D+00 E=-7.790045D-01
MO Center= 3.5D-01, 1.5D-01, -3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.405862 3 Cl s 68 0.373572 3 Cl s
49 -0.307204 2 C s 102 0.281716 4 Cl s
66 -0.275666 3 Cl s 103 0.262336 4 Cl s
41 0.228856 2 C s 101 -0.192263 4 Cl s
5 0.163152 1 S s 22 0.146017 1 S s
Vector 18 Occ=2.000000D+00 E=-7.114333D-01
MO Center= 7.5D-01, 7.0D-02, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.486187 4 Cl s 103 0.441679 4 Cl s
67 -0.386518 3 Cl s 68 -0.351234 3 Cl s
101 -0.326015 4 Cl s 66 0.258379 3 Cl s
100 -0.162125 4 Cl s 65 0.128519 3 Cl s
99 0.082369 4 Cl s 49 -0.067256 2 C s
Vector 19 Occ=2.000000D+00 E=-6.507515D-01
MO Center= -1.0D+00, -3.5D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.549168 1 S s 6 0.354808 1 S s
4 -0.315410 1 S s 67 -0.198881 3 Cl s
102 -0.192075 4 Cl s 68 -0.189570 3 Cl s
103 -0.181075 4 Cl s 3 -0.170900 1 S s
49 -0.148605 2 C s 66 0.132066 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.681984D-01
MO Center= -2.1D-01, -3.6D-03, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.384426 2 C s 45 0.343844 2 C s
49 -0.235654 2 C s 5 -0.207527 1 S s
103 -0.206406 4 Cl s 68 -0.200367 3 Cl s
102 -0.189647 4 Cl s 67 -0.176081 3 Cl s
6 -0.154741 1 S s 80 0.139657 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.244346D-01
MO Center= -6.1D-01, -1.7D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.267402 1 S pz 80 -0.208952 3 Cl pz
134 -0.176470 5 H s 6 0.173514 1 S s
5 0.149472 1 S s 15 0.148656 1 S pz
68 0.144918 3 Cl s 78 0.139550 3 Cl px
71 0.136997 3 Cl pz 17 0.129380 1 S py
Vector 22 Occ=2.000000D+00 E=-2.811114D-01
MO Center= 2.3D-01, 5.9D-02, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.266437 4 Cl pz 78 0.244067 3 Cl px
106 0.173055 4 Cl pz 17 -0.167648 1 S py
42 0.153801 2 C px 69 -0.152624 3 Cl px
81 0.140815 3 Cl px 114 0.139150 4 Cl py
118 -0.139659 4 Cl pz 44 0.137507 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.591310D-01
MO Center= -6.5D-02, 6.2D-02, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.338986 3 Cl py 49 -0.296531 2 C s
70 -0.210443 3 Cl py 16 -0.209178 1 S px
6 0.205442 1 S s 82 0.206191 3 Cl py
22 0.176741 1 S s 76 0.156819 3 Cl py
5 0.137931 1 S s 114 0.134299 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.447875D-01
MO Center= 8.8D-02, -2.6D-02, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.282731 3 Cl pz 114 -0.260304 4 Cl py
6 0.188593 1 S s 18 0.184415 1 S pz
71 -0.178660 3 Cl pz 83 0.168647 3 Cl pz
105 0.161559 4 Cl py 113 0.157273 4 Cl px
117 -0.157475 4 Cl py 5 0.136554 1 S s
Vector 25 Occ=2.000000D+00 E=-2.005620D-01
MO Center= 4.5D-01, -4.1D-02, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.335926 4 Cl px 79 -0.270673 3 Cl py
116 0.232525 4 Cl px 114 0.216783 4 Cl py
17 0.208263 1 S py 104 -0.208614 4 Cl px
82 -0.189084 3 Cl py 70 0.164831 3 Cl py
110 0.157612 4 Cl px 117 0.152809 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.845459D-01
MO Center= 1.3D-01, -4.7D-02, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.310367 3 Cl px 114 -0.252152 4 Cl py
79 0.230369 3 Cl py 81 0.223197 3 Cl px
69 -0.191195 3 Cl px 18 -0.186273 1 S pz
117 -0.176796 4 Cl py 82 0.175819 3 Cl py
105 0.153554 4 Cl py 75 0.145212 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.756045D-01
MO Center= 7.0D-01, 5.3D-02, 7.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.365570 4 Cl pz 78 0.278512 3 Cl px
80 0.268238 3 Cl pz 118 0.261338 4 Cl pz
106 -0.223371 4 Cl pz 81 0.217227 3 Cl px
83 0.197118 3 Cl pz 113 -0.190476 4 Cl px
69 -0.170302 3 Cl px 112 0.168304 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.378265D-01
MO Center= -8.1D-01, -2.4D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.387919 1 S px 17 -0.247099 1 S py
19 0.245746 1 S px 114 0.216566 4 Cl py
13 0.187130 1 S px 113 0.185099 4 Cl px
20 -0.176306 1 S py 117 0.173391 4 Cl py
79 0.153811 3 Cl py 116 0.150624 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.538012D-02
MO Center= -3.0D-01, 3.3D-01, 7.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.646675 2 C s 45 0.396234 2 C s
17 -0.283033 1 S py 47 0.274154 2 C py
41 0.268036 2 C s 22 -0.265674 1 S s
43 0.241907 2 C py 20 -0.211632 1 S py
119 -0.204135 4 Cl s 114 -0.187233 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.260176D-01
MO Center= -2.4D+00, -1.7D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.775549 1 S s 49 -4.795622 2 C s
136 -4.727006 5 H s 84 2.126669 3 Cl s
25 -1.714612 1 S pz 23 1.177867 1 S px
51 1.153211 2 C py 52 0.655782 2 C pz
119 0.626745 4 Cl s 85 -0.601179 3 Cl px
Vector 31 Occ=0.000000D+00 E= 1.594894D-01
MO Center= -6.2D-01, -4.3D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.148881 2 C s 84 -5.749227 3 Cl s
119 -2.421732 4 Cl s 87 -2.330387 3 Cl pz
22 -2.073834 1 S s 51 -2.078383 2 C py
136 1.567600 5 H s 50 1.492085 2 C px
85 1.441896 3 Cl px 52 -1.382541 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.598966D-01
MO Center= -1.2D+00, 3.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.528911 2 C s 22 -5.388055 1 S s
84 -2.893012 3 Cl s 51 -2.727496 2 C py
23 -2.183169 1 S px 119 -2.006064 4 Cl s
24 -1.725191 1 S py 87 -0.790291 3 Cl pz
136 -0.723333 5 H s 122 0.451513 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.671188D-01
MO Center= 8.6D-01, -3.1D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.823264 1 S s 119 -1.612544 4 Cl s
122 1.428940 4 Cl pz 49 -1.316930 2 C s
50 1.183773 2 C px 120 1.105957 4 Cl px
84 1.079421 3 Cl s 136 -1.078669 5 H s
52 0.773113 2 C pz 51 0.708837 2 C py
Vector 34 Occ=0.000000D+00 E= 1.755480D-01
MO Center= -7.1D-01, 1.3D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.133346 2 C s 22 -5.247521 1 S s
119 -4.499645 4 Cl s 51 -2.545514 2 C py
136 2.252708 5 H s 122 1.488125 4 Cl pz
84 -1.452751 3 Cl s 52 1.249746 2 C pz
120 1.210533 4 Cl px 19 -0.922902 1 S px
Vector 35 Occ=0.000000D+00 E= 1.857884D-01
MO Center= -1.4D+00, -1.1D+00, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.818993 1 S py 119 -1.281789 4 Cl s
25 -1.242912 1 S pz 52 1.106990 2 C pz
50 1.021036 2 C px 20 -0.907215 1 S py
22 0.610383 1 S s 23 -0.544995 1 S px
122 0.542760 4 Cl pz 21 0.535126 1 S pz
Vector 36 Occ=0.000000D+00 E= 2.005398D-01
MO Center= -8.3D-01, 4.6D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.574871 2 C s 22 -6.852787 1 S s
84 -4.365693 3 Cl s 136 3.696953 5 H s
25 3.273337 1 S pz 51 -3.098657 2 C py
119 -3.083989 4 Cl s 52 -1.339520 2 C pz
24 1.249959 1 S py 87 -1.238375 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.202116D-01
MO Center= 5.2D-01, -2.1D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.488713 2 C s 22 -3.828363 1 S s
119 -2.582404 4 Cl s 84 -2.560573 3 Cl s
51 -2.321318 2 C py 23 -1.724283 1 S px
85 1.260040 3 Cl px 120 1.010048 4 Cl px
86 -0.762556 3 Cl py 87 -0.578000 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 2.245261D-01
MO Center= 4.2D-01, 9.9D-03, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.067120 2 C s 22 -2.120534 1 S s
51 -1.295092 2 C py 86 1.080497 3 Cl py
121 1.019666 4 Cl py 24 -0.936318 1 S py
119 -0.916213 4 Cl s 135 0.859620 5 H s
87 -0.722738 3 Cl pz 117 -0.619176 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.296637D-01
MO Center= 4.9D-01, 2.1D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.863096 2 C s 136 -1.661950 5 H s
121 -1.527001 4 Cl py 87 -0.980418 3 Cl pz
23 -0.857718 1 S px 86 0.662126 3 Cl py
135 0.647705 5 H s 117 0.618374 4 Cl py
24 -0.550810 1 S py 84 -0.543897 3 Cl s
Vector 40 Occ=0.000000D+00 E= 2.390567D-01
MO Center= -4.4D-02, 3.5D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.131455 2 C s 22 -6.883020 1 S s
84 -5.924021 3 Cl s 51 -4.229949 2 C py
119 -3.730311 4 Cl s 136 3.215408 5 H s
122 1.990050 4 Cl pz 52 -1.903229 2 C pz
25 1.514523 1 S pz 23 -1.382780 1 S px
Vector 41 Occ=0.000000D+00 E= 2.493922D-01
MO Center= -6.2D-01, 4.7D-01, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.179585 1 S s 136 -3.452246 5 H s
50 3.301570 2 C px 25 -2.038564 1 S pz
84 -1.498969 3 Cl s 86 -1.376386 3 Cl py
20 1.203405 1 S py 19 1.126503 1 S px
23 -1.082188 1 S px 51 1.087231 2 C py
Vector 42 Occ=0.000000D+00 E= 2.526846D-01
MO Center= 8.7D-01, 1.5D-01, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.988004 1 S pz 120 1.670041 4 Cl px
85 -1.602974 3 Cl px 122 -1.165707 4 Cl pz
136 1.164542 5 H s 84 -1.025495 3 Cl s
50 0.727013 2 C px 116 -0.676847 4 Cl px
81 0.616211 3 Cl px 52 -0.577296 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.541527D-01
MO Center= 3.5D-01, 1.2D-01, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.904775 5 H s 49 -2.118220 2 C s
25 2.104510 1 S pz 24 1.822482 1 S py
119 -1.481012 4 Cl s 22 -1.423088 1 S s
87 1.362173 3 Cl pz 23 1.333752 1 S px
86 1.121441 3 Cl py 50 1.056195 2 C px
Vector 44 Occ=0.000000D+00 E= 2.708809D-01
MO Center= -7.5D-01, 1.6D-01, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.660642 2 C s 22 -6.345518 1 S s
119 -4.073218 4 Cl s 52 3.355199 2 C pz
23 -1.864125 1 S px 136 1.775442 5 H s
121 -1.610147 4 Cl py 51 -1.146505 2 C py
6 1.131026 1 S s 120 0.924981 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.816746D-01
MO Center= -7.3D-01, 4.7D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.299733 1 S s 119 -4.581091 4 Cl s
52 4.282113 2 C pz 50 3.813185 2 C px
49 -3.383537 2 C s 136 -2.542508 5 H s
25 -1.980031 1 S pz 23 1.830513 1 S px
24 1.686861 1 S py 84 1.440087 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.899873D-01
MO Center= -3.2D-01, 3.6D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -5.896650 3 Cl s 49 5.806850 2 C s
50 4.594556 2 C px 119 -2.657192 4 Cl s
52 -2.577722 2 C pz 24 1.973403 1 S py
136 1.525391 5 H s 86 -1.399972 3 Cl py
25 1.382094 1 S pz 87 -1.316858 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.995440D-01
MO Center= -5.3D-01, -1.7D-01, -1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.071206 3 Cl s 22 -2.533411 1 S s
135 2.392817 5 H s 52 1.703144 2 C pz
21 1.678970 1 S pz 121 -1.334304 4 Cl py
51 1.097917 2 C py 23 -1.024483 1 S px
87 0.948052 3 Cl pz 85 -0.867121 3 Cl px
Vector 48 Occ=0.000000D+00 E= 3.252429D-01
MO Center= 5.5D-01, -5.2D-03, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.411768 2 C s 84 -8.348429 3 Cl s
119 -7.838951 4 Cl s 22 5.219490 1 S s
50 3.874331 2 C px 87 -2.439223 3 Cl pz
122 2.109031 4 Cl pz 120 1.800174 4 Cl px
23 1.599755 1 S px 85 1.524662 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.492716D-01
MO Center= 3.8D-01, 7.1D-02, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 10.129880 4 Cl s 49 -7.957569 2 C s
84 -4.400605 3 Cl s 52 -3.676155 2 C pz
122 -2.680860 4 Cl pz 51 2.590608 2 C py
120 -1.914115 4 Cl px 87 -1.549707 3 Cl pz
22 1.371745 1 S s 135 1.241312 5 H s
Vector 50 Occ=0.000000D+00 E= 3.848277D-01
MO Center= -8.1D-01, 9.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 38.197378 2 C s 22 -16.620941 1 S s
84 -15.869901 3 Cl s 119 -9.246388 4 Cl s
51 -9.044026 2 C py 136 3.539945 5 H s
87 -3.417783 3 Cl pz 52 -2.967007 2 C pz
23 -2.535566 1 S px 85 2.182837 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.747010D-01
MO Center= -1.9D+00, -5.5D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.644572 2 C s 22 -5.641928 1 S s
84 -3.934926 3 Cl s 25 3.018300 1 S pz
21 -2.583011 1 S pz 51 -2.023142 2 C py
136 2.010488 5 H s 119 -1.429973 4 Cl s
23 -1.298843 1 S px 52 -1.207401 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.893736D-01
MO Center= -1.7D+00, -6.6D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.991332 1 S s 19 2.460017 1 S px
49 -1.983926 2 C s 20 1.679831 1 S py
136 -1.513585 5 H s 50 1.330692 2 C px
25 -1.201026 1 S pz 135 -1.006130 5 H s
23 -0.893894 1 S px 84 0.892754 3 Cl s
Vector 53 Occ=0.000000D+00 E= 4.959254D-01
MO Center= -1.6D+00, -6.5D-01, 1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.654098 2 C s 22 -3.488603 1 S s
84 -2.800845 3 Cl s 20 -2.294165 1 S py
51 -1.681867 2 C py 23 -1.560186 1 S px
119 -1.377347 4 Cl s 24 1.248736 1 S py
19 1.163747 1 S px 136 0.836269 5 H s
Vector 54 Occ=0.000000D+00 E= 5.288591D-01
MO Center= -5.1D-01, -2.9D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.338188 4 Cl s 49 -1.642415 2 C s
135 1.283534 5 H s 122 -0.855027 4 Cl pz
51 0.732154 2 C py 19 0.700496 1 S px
120 -0.637893 4 Cl px 52 -0.593720 2 C pz
84 -0.541080 3 Cl s 23 -0.511204 1 S px
Vector 55 Occ=0.000000D+00 E= 5.568288D-01
MO Center= -6.6D-01, -2.9D-01, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.431343 2 C s 119 -2.166594 4 Cl s
22 -1.297627 1 S s 52 1.019714 2 C pz
83 -0.851922 3 Cl pz 21 0.809868 1 S pz
84 0.789821 3 Cl s 87 0.647852 3 Cl pz
122 0.624755 4 Cl pz 51 -0.610688 2 C py
Vector 56 Occ=0.000000D+00 E= 5.779064D-01
MO Center= -3.8D-01, -3.0D-01, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.544136 5 H s 21 1.561312 1 S pz
83 -1.130135 3 Cl pz 20 1.122894 1 S py
136 -1.049835 5 H s 119 1.036395 4 Cl s
81 0.978227 3 Cl px 45 0.852552 2 C s
6 -0.731060 1 S s 24 -0.711290 1 S py
Vector 57 Occ=0.000000D+00 E= 5.942103D-01
MO Center= 1.7D-01, -1.6D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.898782 2 C s 119 -1.571536 4 Cl s
84 -1.048934 3 Cl s 118 -1.049371 4 Cl pz
45 -1.021684 2 C s 122 0.945061 4 Cl pz
116 -0.806188 4 Cl px 50 0.680111 2 C px
120 0.610497 4 Cl px 82 0.595500 3 Cl py
Vector 58 Occ=0.000000D+00 E= 5.964197D-01
MO Center= 3.3D-01, 2.1D-02, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.130763 4 Cl s 52 -1.514788 2 C pz
118 -1.503852 4 Cl pz 22 -1.289307 1 S s
83 -1.114138 3 Cl pz 49 -1.080772 2 C s
84 -0.739324 3 Cl s 50 -0.718640 2 C px
116 -0.707145 4 Cl px 136 0.690745 5 H s
Vector 59 Occ=0.000000D+00 E= 6.084400D-01
MO Center= -3.8D-01, -2.4D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.911119 2 C s 84 -4.047064 3 Cl s
119 -3.824813 4 Cl s 22 -2.959203 1 S s
51 -2.749559 2 C py 135 -2.648088 5 H s
136 2.370582 5 H s 21 -1.907653 1 S pz
20 -1.467149 1 S py 25 1.455935 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.358231D-01
MO Center= 6.3D-01, 2.0D-01, 5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.047957 2 C px 46 1.012040 2 C px
117 0.981046 4 Cl py 118 0.879572 4 Cl pz
82 0.780778 3 Cl py 119 0.586082 4 Cl s
122 -0.582607 4 Cl pz 114 -0.565484 4 Cl py
81 -0.508909 3 Cl px 83 -0.500201 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.451940D-01
MO Center= 9.0D-01, 3.6D-02, -7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.419898 2 C s 22 3.286421 1 S s
136 -2.009546 5 H s 84 1.523106 3 Cl s
51 1.465093 2 C py 81 1.399464 3 Cl px
85 -1.311041 3 Cl px 83 1.101591 3 Cl pz
82 1.077905 3 Cl py 117 1.012272 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.532073D-01
MO Center= 5.7D-01, 1.2D-01, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.481428 2 C s 119 -2.156227 4 Cl s
51 -1.397007 2 C py 82 -1.254872 3 Cl py
84 -1.173156 3 Cl s 45 -1.131845 2 C s
117 1.068895 4 Cl py 86 0.999850 3 Cl py
121 -0.855143 4 Cl py 87 -0.807573 3 Cl pz
Vector 63 Occ=0.000000D+00 E= 6.567563D-01
MO Center= 1.0D+00, -4.8D-02, 8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.832153 4 Cl px 120 -1.348061 4 Cl px
49 1.144521 2 C s 85 0.980568 3 Cl px
81 -0.942053 3 Cl px 118 -0.874740 4 Cl pz
84 -0.845069 3 Cl s 122 0.813555 4 Cl pz
113 -0.745684 4 Cl px 25 -0.490591 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.664067D-01
MO Center= 5.0D-01, 2.4D-02, 8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.875757 2 C s 22 -2.299502 1 S s
136 1.853377 5 H s 84 -1.618977 3 Cl s
45 1.475221 2 C s 119 -1.341727 4 Cl s
82 -1.220751 3 Cl py 83 -1.199953 3 Cl pz
86 0.862613 3 Cl py 25 0.803654 1 S pz
Vector 65 Occ=0.000000D+00 E= 6.728832D-01
MO Center= 3.2D-01, 7.0D-02, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.295123 2 C s 46 1.266781 2 C px
117 -1.050421 4 Cl py 50 -0.904535 2 C px
135 -0.741967 5 H s 121 0.717804 4 Cl py
81 0.710273 3 Cl px 24 -0.655496 1 S py
119 -0.647323 4 Cl s 51 -0.597432 2 C py
Vector 66 Occ=0.000000D+00 E= 6.960117D-01
MO Center= 2.7D-01, 9.4D-02, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.426179 2 C pz 119 -1.390741 4 Cl s
49 1.174674 2 C s 22 1.015127 1 S s
83 0.639205 3 Cl pz 52 -0.594932 2 C pz
118 0.583408 4 Cl pz 117 -0.580328 4 Cl py
135 -0.547683 5 H s 116 0.511380 4 Cl px
Vector 67 Occ=0.000000D+00 E= 7.228276D-01
MO Center= 2.1D-01, -4.1D-02, -5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.817272 2 C s 22 -2.675675 1 S s
119 -1.972027 4 Cl s 136 1.784263 5 H s
135 -1.710135 5 H s 84 -1.661933 3 Cl s
51 -1.262729 2 C py 20 -1.167964 1 S py
21 -1.172693 1 S pz 25 1.062363 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.384522D-01
MO Center= 6.4D-01, -4.5D-03, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.092324 2 C s 22 -1.680876 1 S s
84 -1.471282 3 Cl s 136 1.023407 5 H s
21 -0.823072 1 S pz 48 -0.680994 2 C pz
51 -0.575226 2 C py 25 0.569870 1 S pz
135 -0.546560 5 H s 83 -0.507914 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.483599D-01
MO Center= 1.5D-01, 7.4D-02, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.573411 4 Cl s 49 3.343999 2 C s
22 1.854141 1 S s 48 1.247540 2 C pz
84 -1.059364 3 Cl s 50 0.971095 2 C px
118 0.949254 4 Cl pz 6 -0.873264 1 S s
51 -0.862226 2 C py 116 0.753238 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.665392D-01
MO Center= 2.4D-01, 5.9D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.502294 3 Cl s 49 -2.542029 2 C s
22 -1.779990 1 S s 48 1.185440 2 C pz
6 0.973368 1 S s 83 0.932804 3 Cl pz
87 0.823179 3 Cl pz 135 -0.796616 5 H s
19 -0.779497 1 S px 136 0.768057 5 H s
Vector 71 Occ=0.000000D+00 E= 8.037083D-01
MO Center= -8.9D-01, -1.9D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.986333 2 C s 84 -2.942063 3 Cl s
6 -2.252891 1 S s 22 1.159201 1 S s
135 1.117798 5 H s 50 1.105350 2 C px
5 0.863466 1 S s 46 -0.845154 2 C px
51 -0.760309 2 C py 87 -0.750949 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.658289D-01
MO Center= -6.5D-02, -7.7D-02, 3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.336164 1 S s 49 -1.157719 2 C s
84 0.912123 3 Cl s 48 0.885515 2 C pz
21 -0.847974 1 S pz 83 0.790709 3 Cl pz
6 -0.706380 1 S s 85 -0.653679 3 Cl px
81 0.632028 3 Cl px 116 -0.575006 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.794320D-01
MO Center= 3.9D-01, 2.2D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.987067 2 C s 119 -3.349964 4 Cl s
22 -2.025371 1 S s 84 -1.088511 3 Cl s
51 -1.005774 2 C py 122 0.882627 4 Cl pz
47 -0.874107 2 C py 48 0.793665 2 C pz
116 0.784251 4 Cl px 46 0.722582 2 C px
Vector 74 Occ=0.000000D+00 E= 8.832128D-01
MO Center= -9.4D-02, 3.7D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.078380 2 C s 84 -4.161353 3 Cl s
22 -4.053774 1 S s 119 -2.631305 4 Cl s
51 -1.571813 2 C py 46 1.489991 2 C px
136 1.460428 5 H s 47 -0.996257 2 C py
6 0.930660 1 S s 25 0.901756 1 S pz
Vector 75 Occ=0.000000D+00 E= 9.092525D-01
MO Center= -2.5D-01, 4.1D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.627029 2 C s 22 -5.283983 1 S s
84 -4.944369 3 Cl s 119 -2.892516 4 Cl s
51 -2.308048 2 C py 47 -1.726208 2 C py
6 -1.526248 1 S s 87 -1.233448 3 Cl pz
23 -1.186585 1 S px 135 1.048766 5 H s
Vector 76 Occ=0.000000D+00 E= 9.492928D-01
MO Center= 2.4D-01, 3.0D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.717509 2 C s 119 -4.501851 4 Cl s
84 -3.670991 3 Cl s 6 -2.768189 1 S s
50 2.313336 2 C px 46 -1.823381 2 C px
51 -1.441356 2 C py 45 1.115188 2 C s
24 0.903808 1 S py 47 -0.894047 2 C py
Vector 77 Occ=0.000000D+00 E= 9.637609D-01
MO Center= -1.1D+00, -3.3D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.750455 2 C s 119 -1.895542 4 Cl s
6 -1.271987 1 S s 84 -1.261992 3 Cl s
134 1.171982 5 H s 51 -1.038153 2 C py
25 -0.888533 1 S pz 21 0.829289 1 S pz
45 -0.832048 2 C s 135 -0.742456 5 H s
Vector 78 Occ=0.000000D+00 E= 9.730460D-01
MO Center= 1.2D-01, 4.1D-01, -4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.861464 3 Cl s 49 -3.741619 2 C s
52 2.563673 2 C pz 22 1.734510 1 S s
48 -1.597933 2 C pz 68 -1.412247 3 Cl s
136 -1.242664 5 H s 119 -1.228041 4 Cl s
25 -0.985855 1 S pz 103 0.965514 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.039815D+00
MO Center= -1.2D+00, -3.6D-02, 2.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 19.250369 2 C s 84 -6.493495 3 Cl s
22 -6.282360 1 S s 119 -5.576801 4 Cl s
6 -4.981090 1 S s 51 -4.876462 2 C py
5 2.103425 1 S s 19 -1.719416 1 S px
122 1.332752 4 Cl pz 87 -1.311771 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.045983D+00
MO Center= -1.4D+00, -7.2D-01, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.751003 2 C s 119 -1.012996 4 Cl s
141 0.982725 5 H py 48 -0.805062 2 C pz
140 -0.631277 5 H px 6 -0.586674 1 S s
52 0.522008 2 C pz 32 0.487748 1 S d -1
68 -0.470493 3 Cl s 51 -0.436373 2 C py
Vector 81 Occ=0.000000D+00 E= 1.080211D+00
MO Center= -1.2D+00, -5.2D-01, -7.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.830692 2 C s 84 -3.500096 3 Cl s
6 -2.505189 1 S s 19 -1.244154 1 S px
22 -1.105517 1 S s 5 1.087855 1 S s
135 1.061417 5 H s 45 0.964258 2 C s
52 -0.953725 2 C pz 87 -0.958153 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.189019D+00
MO Center= -5.4D-02, 7.2D-02, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.407109 2 C s 22 -4.989620 1 S s
45 -3.505191 2 C s 6 2.119064 1 S s
23 -1.759044 1 S px 51 -1.713718 2 C py
41 1.677350 2 C s 102 1.260623 4 Cl s
84 -1.144796 3 Cl s 47 1.110633 2 C py
Vector 83 Occ=0.000000D+00 E= 1.257937D+00
MO Center= -1.3D-01, 3.4D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.871386 2 C s 84 -1.848752 3 Cl s
22 -1.461655 1 S s 62 -1.075672 2 C d 2
47 -0.856058 2 C py 45 -0.738879 2 C s
51 -0.713655 2 C py 103 -0.635859 4 Cl s
52 -0.482326 2 C pz 87 -0.461334 3 Cl pz
Vector 84 Occ=0.000000D+00 E= 1.271138D+00
MO Center= 7.7D-02, 4.1D-01, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.561944 2 C s 22 -1.933083 1 S s
60 -1.038629 2 C d 0 84 -0.756931 3 Cl s
46 0.612863 2 C px 47 -0.610779 2 C py
51 -0.560766 2 C py 103 -0.552300 4 Cl s
58 -0.505379 2 C d -2 130 -0.420226 4 Cl d 0
Vector 85 Occ=0.000000D+00 E= 1.298316D+00
MO Center= 1.5D-01, 1.5D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.555896 3 Cl s 49 -2.017855 2 C s
68 -1.539842 3 Cl s 67 1.361066 3 Cl s
103 1.337828 4 Cl s 102 -1.289317 4 Cl s
119 -1.235049 4 Cl s 87 1.017674 3 Cl pz
59 -0.765086 2 C d -1 52 0.706138 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.319427D+00
MO Center= -1.4D-01, 1.7D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.911682 2 C s 119 -1.833176 4 Cl s
68 -1.275472 3 Cl s 67 1.211584 3 Cl s
103 1.202939 4 Cl s 84 1.000901 3 Cl s
45 -0.965399 2 C s 102 -0.903584 4 Cl s
22 -0.709027 1 S s 61 -0.699073 2 C d 1
Vector 87 Occ=0.000000D+00 E= 1.438386D+00
MO Center= 6.7D-02, 2.3D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.065972 2 C s 6 -3.496982 1 S s
47 -2.696280 2 C py 68 -2.388643 3 Cl s
103 -2.290952 4 Cl s 49 2.027355 2 C s
41 -1.861844 2 C s 19 -1.350137 1 S px
67 1.336080 3 Cl s 22 -1.288271 1 S s
Vector 88 Occ=0.000000D+00 E= 1.508139D+00
MO Center= -8.1D-01, -3.1D-01, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.895906 1 S s 46 2.438494 2 C px
103 -2.106668 4 Cl s 142 -2.039637 5 H pz
18 -2.002582 1 S pz 135 -2.004622 5 H s
134 -1.967807 5 H s 22 -1.565904 1 S s
68 -1.312295 3 Cl s 45 1.155274 2 C s
Vector 89 Occ=0.000000D+00 E= 1.535479D+00
MO Center= -2.6D-04, 4.3D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.213968 3 Cl s 48 3.439808 2 C pz
84 -1.738826 3 Cl s 83 1.518780 3 Cl pz
46 -1.499556 2 C px 67 -1.464074 3 Cl s
61 -1.381911 2 C d 1 103 -1.354436 4 Cl s
52 -1.250930 2 C pz 59 -1.065234 2 C d -1
Vector 90 Occ=0.000000D+00 E= 1.550046D+00
MO Center= -4.5D-01, -9.2D-02, 3.2D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.395485 4 Cl s 46 -2.331818 2 C px
119 -1.888366 4 Cl s 134 -1.789355 5 H s
142 -1.781351 5 H pz 135 -1.737514 5 H s
18 -1.672825 1 S pz 48 -1.515224 2 C pz
102 -1.368983 4 Cl s 33 1.205652 1 S d 0
Vector 91 Occ=0.000000D+00 E= 1.901396D+00
MO Center= -1.6D+00, -5.0D-01, 6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.574711 2 C s 17 1.653155 1 S py
14 -1.433417 1 S py 22 -1.145746 1 S s
16 -1.040596 1 S px 20 -1.039382 1 S py
84 -0.946520 3 Cl s 13 0.905847 1 S px
18 -0.688109 1 S pz 19 0.638158 1 S px
Vector 92 Occ=0.000000D+00 E= 1.994383D+00
MO Center= -1.6D+00, -4.5D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.564298 2 C s 18 3.260742 1 S pz
84 -2.396528 3 Cl s 6 -2.066036 1 S s
22 -2.039884 1 S s 134 1.834874 5 H s
15 -1.786654 1 S pz 119 -1.680767 4 Cl s
51 -1.449219 2 C py 21 -1.200279 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.123693D+00
MO Center= -1.5D+00, -4.0D-01, 8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.688006 1 S px 6 2.618731 1 S s
45 -2.238837 2 C s 17 1.937033 1 S py
22 -1.618268 1 S s 13 -1.544474 1 S px
46 1.466681 2 C px 47 1.472454 2 C py
84 1.188799 3 Cl s 50 -1.108972 2 C px
Vector 94 Occ=0.000000D+00 E= 2.385742D+00
MO Center= -1.4D+00, -4.2D-01, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.024536 2 C s 119 -0.860366 4 Cl s
28 -0.817775 1 S d 0 33 0.726126 1 S d 0
26 -0.537829 1 S d -2 134 -0.474003 5 H s
76 0.401532 3 Cl py 79 -0.400127 3 Cl py
6 0.373004 1 S s 29 0.372745 1 S d 1
Vector 95 Occ=0.000000D+00 E= 2.399689D+00
MO Center= -1.5D+00, -4.5D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.910624 1 S d -1 49 0.887491 2 C s
32 -0.785019 1 S d -1 6 -0.730034 1 S s
134 0.590490 5 H s 119 -0.483696 4 Cl s
29 0.461580 1 S d 1 22 -0.425544 1 S s
21 0.394817 1 S pz 34 -0.351843 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.428522D+00
MO Center= -1.2D+00, -4.0D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.439336 2 C s 30 0.924913 1 S d 2
35 -0.713864 1 S d 2 22 -0.598714 1 S s
84 -0.576266 3 Cl s 114 -0.411040 4 Cl py
111 0.408353 4 Cl py 27 0.359648 1 S d -1
79 -0.360111 3 Cl py 76 0.352034 3 Cl py
Vector 97 Occ=0.000000D+00 E= 2.464109D+00
MO Center= 7.3D-01, 6.1D-02, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.032629 3 Cl py 76 0.974403 3 Cl py
115 0.952420 4 Cl pz 112 -0.887854 4 Cl pz
80 0.839827 3 Cl pz 78 0.824733 3 Cl px
75 -0.782373 3 Cl px 114 0.783165 4 Cl py
77 -0.771284 3 Cl pz 111 -0.746214 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.482117D+00
MO Center= 3.5D-01, 5.1D-02, -8.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.309379 3 Cl py 76 1.215344 3 Cl py
78 -1.051690 3 Cl px 49 -1.023792 2 C s
75 0.985569 3 Cl px 22 0.820074 1 S s
82 0.747553 3 Cl py 81 0.655023 3 Cl px
136 -0.636340 5 H s 84 0.615690 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.493275D+00
MO Center= 4.4D-01, -1.1D-01, 8.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.471090 4 Cl py 111 1.347841 4 Cl py
117 0.781649 4 Cl py 49 -0.740998 2 C s
113 -0.728405 4 Cl px 110 0.702720 4 Cl px
115 0.679794 4 Cl pz 6 0.658377 1 S s
112 -0.592480 4 Cl pz 105 -0.531940 4 Cl py
Vector 100 Occ=0.000000D+00 E= 2.510905D+00
MO Center= 6.4D-01, -5.8D-02, 5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.333398 2 C s 113 -1.081658 4 Cl px
78 -1.054969 3 Cl px 110 1.001027 4 Cl px
75 0.959899 3 Cl px 79 0.762261 3 Cl py
115 0.763662 4 Cl pz 112 -0.722887 4 Cl pz
76 -0.689985 3 Cl py 84 -0.638094 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.517615D+00
MO Center= -5.7D-01, -2.3D-01, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.991555 2 C s 22 -1.209809 1 S s
84 -1.041523 3 Cl s 80 0.741027 3 Cl pz
77 -0.675320 3 Cl pz 6 -0.664243 1 S s
114 -0.625983 4 Cl py 34 -0.610438 1 S d 1
29 0.597580 1 S d 1 111 0.560315 4 Cl py
Vector 102 Occ=0.000000D+00 E= 2.567446D+00
MO Center= -1.9D-01, -1.1D-01, 5.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.142144 2 C s 134 -1.145690 5 H s
17 -0.841116 1 S py 16 -0.772971 1 S px
31 -0.772478 1 S d -2 46 -0.765207 2 C px
6 -0.716476 1 S s 33 0.642494 1 S d 0
26 0.627656 1 S d -2 18 -0.600473 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.584790D+00
MO Center= 6.3D-01, 6.8D-02, -6.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.004052 3 Cl px 80 0.994587 3 Cl pz
48 0.964591 2 C pz 52 -0.889223 2 C pz
119 0.822872 4 Cl s 75 0.807454 3 Cl px
77 -0.760902 3 Cl pz 84 -0.758081 3 Cl s
113 0.727638 4 Cl px 68 0.702880 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.591512D+00
MO Center= 2.5D-01, -8.5D-02, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.205753 4 Cl px 110 -1.001592 4 Cl px
115 0.883844 4 Cl pz 46 0.853412 2 C px
112 -0.700389 4 Cl pz 103 -0.659684 4 Cl s
17 0.632783 1 S py 48 0.608102 2 C pz
45 -0.585293 2 C s 134 0.585457 5 H s
Vector 105 Occ=0.000000D+00 E= 2.614105D+00
MO Center= 6.2D-01, 1.1D-01, -5.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.059895 2 C s 84 -0.576614 3 Cl s
119 -0.564271 4 Cl s 92 -0.546036 3 Cl d 2
80 0.532224 3 Cl pz 46 -0.450705 2 C px
89 -0.443293 3 Cl d -1 77 -0.424902 3 Cl pz
124 -0.406921 4 Cl d -1 135 -0.374341 5 H s
Vector 106 Occ=0.000000D+00 E= 2.621115D+00
MO Center= 8.1D-01, 4.7D-02, 8.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.522806 2 C s 84 -1.203401 3 Cl s
119 -1.159516 4 Cl s 22 -0.809307 1 S s
80 0.744041 3 Cl pz 51 -0.713765 2 C py
115 -0.704291 4 Cl pz 127 -0.666335 4 Cl d 2
77 -0.610273 3 Cl pz 112 0.586128 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.632297D+00
MO Center= 4.6D-01, 9.8D-02, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.754053 2 C pz 49 0.705034 2 C s
80 0.687283 3 Cl pz 78 -0.554852 3 Cl px
77 -0.515219 3 Cl pz 119 -0.506490 4 Cl s
68 0.496421 3 Cl s 84 -0.427020 3 Cl s
18 -0.424499 1 S pz 75 0.420350 3 Cl px
Vector 108 Occ=0.000000D+00 E= 2.674136D+00
MO Center= 3.0D-01, -4.8D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.301308 1 S s 134 1.231848 5 H s
45 -1.067765 2 C s 47 0.807912 2 C py
6 0.798636 1 S s 49 -0.800735 2 C s
16 0.772139 1 S px 46 0.747686 2 C px
17 0.671776 1 S py 18 0.534122 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.712763D+00
MO Center= 3.5D-01, 1.7D-02, -7.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.169293 5 H s 6 -0.907057 1 S s
48 -0.581574 2 C pz 18 0.566171 1 S pz
84 0.549359 3 Cl s 89 0.549715 3 Cl d -1
88 -0.489634 3 Cl d -2 94 -0.443355 3 Cl d -1
52 0.414952 2 C pz 25 -0.403456 1 S pz
Vector 110 Occ=0.000000D+00 E= 2.747557D+00
MO Center= 6.3D-01, -5.8D-02, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.437357 2 C s 22 -1.082317 1 S s
80 -0.682066 3 Cl pz 134 -0.656369 5 H s
47 -0.629721 2 C py 119 -0.602927 4 Cl s
123 0.526637 4 Cl d -2 115 0.510242 4 Cl pz
77 0.500028 3 Cl pz 51 -0.490496 2 C py
Vector 111 Occ=0.000000D+00 E= 2.757246D+00
MO Center= 6.0D-01, 2.1D-02, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.707574 4 Cl s 115 0.588945 4 Cl pz
127 -0.553755 4 Cl d 2 49 -0.546640 2 C s
50 -0.481124 2 C px 91 -0.471868 3 Cl d 1
134 0.473145 5 H s 126 0.462072 4 Cl d 1
84 0.458621 3 Cl s 132 0.448084 4 Cl d 2
Vector 112 Occ=0.000000D+00 E= 2.769126D+00
MO Center= 7.1D-01, 1.0D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.035551 2 C pz 49 0.958224 2 C s
84 -0.939109 3 Cl s 125 -0.701302 4 Cl d 0
52 -0.644764 2 C pz 80 0.600498 3 Cl pz
130 0.554278 4 Cl d 0 90 0.521378 3 Cl d 0
68 0.496237 3 Cl s 115 0.484891 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.785061D+00
MO Center= 4.6D-01, 3.6D-02, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.906119 2 C s 84 -1.378740 3 Cl s
48 -1.176322 2 C pz 134 1.179200 5 H s
6 -1.015449 1 S s 103 0.731497 4 Cl s
46 -0.637307 2 C px 118 -0.590653 4 Cl pz
68 -0.540757 3 Cl s 133 -0.519441 5 H s
Vector 114 Occ=0.000000D+00 E= 2.841020D+00
MO Center= -3.8D-01, -2.2D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.964317 5 H s 6 -1.912137 1 S s
49 1.668220 2 C s 18 1.394538 1 S pz
119 -1.283380 4 Cl s 133 -1.130049 5 H s
142 0.968771 5 H pz 68 0.915561 3 Cl s
46 -0.866424 2 C px 135 -0.795700 5 H s
Vector 115 Occ=0.000000D+00 E= 2.887467D+00
MO Center= -1.4D-01, 2.5D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.481488 2 C s 84 -3.041391 3 Cl s
119 -2.470718 4 Cl s 45 2.453415 2 C s
22 -2.396049 1 S s 6 -2.270565 1 S s
47 -1.937110 2 C py 51 -1.557896 2 C py
134 1.562241 5 H s 103 -1.205814 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.189933D+00
MO Center= -2.9D-01, 3.9D-01, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.293846 2 C s 49 -2.140912 2 C s
6 -2.073503 1 S s 43 -1.565002 2 C py
22 1.454561 1 S s 16 -1.382882 1 S px
39 1.086886 2 C py 17 -0.967298 1 S py
103 -0.780701 4 Cl s 31 -0.738798 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.321367D+00
MO Center= 3.0D-02, 4.6D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.038987 2 C s 42 -1.673326 2 C px
103 1.387483 4 Cl s 45 -1.257483 2 C s
38 1.127524 2 C px 115 -1.062505 4 Cl pz
68 1.011552 3 Cl s 80 0.904757 3 Cl pz
84 -0.887906 3 Cl s 17 -0.782086 1 S py
Vector 118 Occ=0.000000D+00 E= 3.387394D+00
MO Center= -1.8D-03, 4.9D-01, -7.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.806912 3 Cl s 44 1.633175 2 C pz
80 1.290709 3 Cl pz 40 -1.113863 2 C pz
103 -1.037767 4 Cl s 61 -1.006552 2 C d 1
48 0.996935 2 C pz 78 -0.832530 3 Cl px
134 -0.803414 5 H s 77 -0.706650 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.585728D+00
MO Center= -1.8D-01, 6.5D-01, 4.3D-02, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.096594 2 C d 2 62 -0.793950 2 C d 2
6 -0.575085 1 S s 45 0.565898 2 C s
49 0.524554 2 C s 47 -0.521290 2 C py
16 -0.474725 1 S px 55 -0.378696 2 C d 0
84 -0.368093 3 Cl s 35 -0.270472 1 S d 2
Vector 120 Occ=0.000000D+00 E= 3.611356D+00
MO Center= -1.4D-01, 5.9D-01, 8.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.786031 2 C d 0 103 -0.720164 4 Cl s
45 0.652152 2 C s 56 -0.591694 2 C d 1
115 0.583534 4 Cl pz 60 -0.526060 2 C d 0
112 -0.404486 4 Cl pz 58 -0.400113 2 C d -2
53 0.389728 2 C d -2 47 -0.378783 2 C py
Vector 121 Occ=0.000000D+00 E= 3.631274D+00
MO Center= -1.1D-01, 6.0D-01, -5.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.205813 3 Cl s 45 -1.041071 2 C s
80 0.872338 3 Cl pz 59 -0.792967 2 C d -1
48 0.748131 2 C pz 54 0.705350 2 C d -1
6 0.603661 1 S s 18 -0.568885 1 S pz
56 -0.563782 2 C d 1 77 -0.541607 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.734124D+00
MO Center= -1.4D-01, 6.4D-01, 3.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.273869 1 S s 49 -1.197412 2 C s
46 1.179522 2 C px 84 0.992942 3 Cl s
58 -0.920872 2 C d -2 53 0.851266 2 C d -2
68 -0.661430 3 Cl s 16 0.602745 1 S px
48 -0.595266 2 C pz 60 0.597751 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.745057D+00
MO Center= -2.4D-01, 5.7D-01, -2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.227961 2 C pz 49 -1.203927 2 C s
103 -0.976521 4 Cl s 6 0.951675 1 S s
119 0.807087 4 Cl s 59 -0.800764 2 C d -1
54 0.773770 2 C d -1 46 0.731011 2 C px
61 -0.670816 2 C d 1 56 0.639881 2 C d 1
Vector 124 Occ=0.000000D+00 E= 3.922067D+00
MO Center= -1.6D+00, -9.7D-01, -1.2D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.011830 5 H py 141 -0.652209 5 H py
137 -0.578997 5 H px 119 0.513597 4 Cl s
139 -0.435380 5 H pz 140 0.397362 5 H px
142 0.322829 5 H pz 49 -0.294896 2 C s
48 -0.252286 2 C pz 20 0.235329 1 S py
Vector 125 Occ=0.000000D+00 E= 4.005207D+00
MO Center= -1.5D+00, -9.5D-01, -1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.974600 1 S s 137 -0.892882 5 H px
142 -0.895341 5 H pz 139 0.879511 5 H pz
22 -0.753948 1 S s 140 0.658056 5 H px
135 -0.617733 5 H s 136 0.578744 5 H s
18 -0.477907 1 S pz 49 0.458148 2 C s
Vector 126 Occ=0.000000D+00 E= 4.090261D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.263755 1 S s 135 -1.201723 5 H s
142 -1.011392 5 H pz 139 0.831268 5 H pz
138 0.711340 5 H py 141 -0.698675 5 H py
137 0.664645 5 H px 84 0.656874 3 Cl s
18 -0.611650 1 S pz 119 -0.603859 4 Cl s
Vector 127 Occ=0.000000D+00 E= 8.270947D+00
MO Center= -1.6D+00, -5.1D-01, 5.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.209308 2 C s 4 3.018218 1 S s
3 -2.563039 1 S s 5 -1.914479 1 S s
84 1.419814 3 Cl s 6 1.181079 1 S s
119 1.115117 4 Cl s 51 0.877855 2 C py
2 0.456688 1 S s 134 0.432560 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011974D+01
MO Center= 7.3D-01, 1.6D-01, -1.4D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.084414 3 Cl s 65 -2.597225 3 Cl s
67 -1.974890 3 Cl s 68 1.666800 3 Cl s
84 -1.115085 3 Cl s 101 -0.771943 4 Cl s
119 0.739461 4 Cl s 100 0.652490 4 Cl s
52 -0.494079 2 C pz 45 -0.479066 2 C s
Vector 129 Occ=0.000000D+00 E= 1.012745D+01
MO Center= 9.1D-01, -4.5D-02, 1.3D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.083356 4 Cl s 100 -2.596942 4 Cl s
102 -1.981112 4 Cl s 49 -1.856461 2 C s
103 1.710374 4 Cl s 22 1.506600 1 S s
66 0.779993 3 Cl s 84 0.732875 3 Cl s
45 -0.711094 2 C s 65 -0.654280 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768419D+01
MO Center= -1.6D+00, -5.1D-01, 7.1D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.091885 1 S py 8 -0.961760 1 S py
14 -0.754514 1 S py 49 0.745058 2 C s
10 -0.719714 1 S px 7 0.633977 1 S px
13 0.495726 1 S px 17 0.484320 1 S py
12 -0.430362 1 S pz 9 0.379078 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781601D+01
MO Center= -1.6D+00, -5.1D-01, 7.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.559578 2 C s 12 1.319895 1 S pz
9 -1.152167 1 S pz 15 -0.969454 1 S pz
18 0.895564 1 S pz 84 -0.661744 3 Cl s
22 -0.572958 1 S s 6 -0.519099 1 S s
119 -0.506938 4 Cl s 51 -0.404291 2 C py
Vector 132 Occ=0.000000D+00 E= 1.794291D+01
MO Center= -1.6D+00, -5.0D-01, 7.2D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.162410 1 S px 7 -1.004410 1 S px
13 -0.918514 1 S px 16 0.907684 1 S px
6 0.825958 1 S s 11 0.792207 1 S py
45 -0.776045 2 C s 8 -0.684483 1 S py
17 0.644902 1 S py 14 -0.628846 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364798D+01
MO Center= -1.8D-01, 6.6D-01, 4.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183702 2 C s 36 2.027241 2 C s
49 1.751181 2 C s 45 -0.932394 2 C s
22 -0.786132 1 S s 41 0.602954 2 C s
84 -0.495130 3 Cl s 119 -0.463426 4 Cl s
51 -0.400254 2 C py 6 0.244464 1 S s
Vector 134 Occ=0.000000D+00 E= 2.611592D+01
MO Center= 8.1D-01, 7.8D-02, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.867327 3 Cl py 70 1.848109 3 Cl py
109 -1.600787 4 Cl pz 106 -1.583972 4 Cl pz
74 -1.333743 3 Cl pz 71 -1.319892 3 Cl pz
76 -1.311108 3 Cl py 108 -1.309978 4 Cl py
105 -1.296343 4 Cl py 72 -1.187656 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.617167D+01
MO Center= 8.5D-01, 2.8D-02, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.677764 4 Cl py 105 2.651227 4 Cl py
73 2.060955 3 Cl py 70 2.040780 3 Cl py
111 -1.885805 4 Cl py 76 -1.452670 3 Cl py
114 0.990817 4 Cl py 79 0.764583 3 Cl py
49 0.681444 2 C s 117 -0.463417 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621316D+01
MO Center= 8.5D-01, 3.5D-02, 3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -2.006338 4 Cl px 104 -1.987218 4 Cl px
73 1.919578 3 Cl py 70 1.901570 3 Cl py
110 1.417871 4 Cl px 108 -1.379559 4 Cl py
105 -1.366438 4 Cl py 76 -1.357992 3 Cl py
109 1.192621 4 Cl pz 106 1.181214 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623571D+01
MO Center= 7.9D-01, 1.1D-01, -6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.636225 3 Cl px 69 2.611982 3 Cl px
75 -1.867341 3 Cl px 107 1.627875 4 Cl px
104 1.612652 4 Cl px 110 -1.150924 4 Cl px
74 1.022492 3 Cl pz 71 1.013172 3 Cl pz
78 0.999301 3 Cl px 109 -0.836446 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.697477D+01
MO Center= 8.4D-01, 3.8D-02, 4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.998866 4 Cl pz 109 2.003503 4 Cl pz
104 1.916940 4 Cl px 107 1.921476 4 Cl px
112 -1.509006 4 Cl pz 71 1.453855 3 Cl pz
74 1.456688 3 Cl pz 110 -1.445383 4 Cl px
69 -1.355723 3 Cl px 72 -1.358624 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.722356D+01
MO Center= 7.7D-01, 1.1D-01, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.669659 3 Cl pz 74 2.670168 3 Cl pz
77 -2.040406 3 Cl pz 106 -1.822571 4 Cl pz
109 -1.823472 4 Cl pz 112 1.386397 4 Cl pz
80 1.368746 3 Cl pz 45 -1.083825 2 C s
69 -1.083162 3 Cl px 72 -1.083249 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895762D+02
MO Center= -1.6D+00, -5.1D-01, 7.2D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880710 1 S s 1 -1.538806 1 S s
3 -1.365620 1 S s 4 0.912271 1 S s
49 -0.719380 2 C s 5 -0.421579 1 S s
84 0.323393 3 Cl s 6 0.266174 1 S s
119 0.257858 4 Cl s 51 0.197021 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162200D+02
MO Center= 7.8D-01, 1.1D-01, -6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.613946 3 Cl s 63 -1.297912 3 Cl s
65 -1.223682 3 Cl s 99 -1.036323 4 Cl s
66 0.835403 3 Cl s 98 0.833451 4 Cl s
100 0.785288 4 Cl s 101 -0.535334 4 Cl s
67 -0.389985 3 Cl s 68 0.317406 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162362D+02
MO Center= 8.6D-01, 1.2D-02, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.613964 4 Cl s 98 -1.297916 4 Cl s
100 -1.223849 4 Cl s 64 1.036520 3 Cl s
63 -0.833493 3 Cl s 101 0.836055 4 Cl s
65 -0.786435 3 Cl s 66 0.538065 3 Cl s
49 -0.434718 2 C s 102 -0.396752 4 Cl s
center of mass
--------------
x = 0.01345493 y = -0.08292477 z = -0.02042963
moments of inertia (a.u.)
------------------
614.868204631389 -105.956789758796 -21.238586129626
-105.956789758796 1049.256671798608 43.945837673817
-21.238586129626 43.945837673817 545.530126325417
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.127680 1.065496 1.065496 -2.258673
1 0 1 0 -0.417265 2.694729 2.694729 -5.806723
1 0 0 1 -0.391922 0.901160 0.901160 -2.194241
2 2 0 0 -42.243696 -144.744187 -144.744187 247.244678
2 1 1 0 0.040135 -27.767091 -27.767091 55.574316
2 1 0 1 0.313590 -6.593747 -6.593747 13.501083
2 0 2 0 -40.080669 -34.952118 -34.952118 29.823568
2 0 1 1 1.257376 10.242110 10.242110 -19.226844
2 0 0 2 -41.479220 -157.956077 -157.956077 274.432934
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.112018 -0.962991 0.136302 0.006278 -0.000852 -0.003198
2 C -0.343748 1.251293 0.083431 0.000142 0.001426 -0.000817
3 Cl 1.359507 0.341055 -2.891006 -0.002864 -0.001049 0.001127
4 Cl 1.734527 -0.109273 2.734414 -0.002283 -0.000789 0.000557
5 H -3.002475 -1.846924 -2.213601 -0.001273 0.001265 0.002331
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.42 |
----------------------------------------
| WALL | 0.00 | 5.42 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -1357.27777858 -3.4D-03 0.00425 0.00257 0.07325 0.18075 347.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.87609 -0.00417
2 Stretch 1 5 1.32984 -0.00267
3 Stretch 2 3 1.87667 -0.00206
4 Stretch 2 4 1.92246 -0.00061
5 Bend 1 2 3 103.13330 -0.00425
6 Bend 1 2 4 101.64790 -0.00376
7 Bend 2 1 5 99.88688 0.00094
8 Bend 3 2 4 103.95442 0.00161
9 Torsion 3 2 1 5 -13.07647 -0.00097
10 Torsion 4 2 1 5 -120.58997 -0.00029
Taking step in negative mode 1 eval=-3.1D-02 grad=-1.8D-03 step= 5.8D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 347.5
Time prior to 1st pass: 347.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2775726875 -1.60D+03 1.37D-03 1.84D-03 348.8
d= 0,ls=0.0,diis 2 -1357.2779782609 -4.06D-04 3.28D-04 2.89D-04 350.2
d= 0,ls=0.0,diis 3 -1357.2779965184 -1.83D-05 1.57D-04 2.76D-04 351.5
d= 0,ls=0.0,diis 4 -1357.2780359238 -3.94D-05 6.34D-05 1.22D-05 352.9
d= 0,ls=0.0,diis 5 -1357.2780384515 -2.53D-06 4.25D-05 1.29D-06 354.2
d= 0,ls=0.0,diis 6 -1357.2780388287 -3.77D-07 1.98D-05 4.03D-08 355.6
d= 0,ls=0.0,diis 7 -1357.2780388508 -2.21D-08 9.66D-06 1.00D-08 357.1
Total DFT energy = -1357.278038850813
One electron energy = -2372.056898264801
Coulomb energy = 858.115303903545
Exchange-Corr. energy = -88.038564009763
Nuclear repulsion energy = 244.702119520208
Numeric. integr. density = 58.000005365598
Total iterative time = 9.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024885D+02
MO Center= 7.5D-01, 1.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024730D+02
MO Center= 9.4D-01, -5.2D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972665D+01
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046468D+01
MO Center= -1.9D-01, 6.5D-01, 4.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564138 2 C s 37 0.464431 2 C s
49 0.028451 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630337D+00
MO Center= 7.5D-01, 1.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616107 3 Cl s 65 0.496343 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050248 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.614842D+00
MO Center= 9.4D-01, -5.2D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616130 4 Cl s 100 0.496343 4 Cl s
99 -0.327302 4 Cl s 98 -0.121985 4 Cl s
102 0.050174 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092403D+00
MO Center= -1.7D+00, -5.1D-01, 7.1D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598058 1 S s 3 0.515946 1 S s
2 -0.320411 1 S s 1 -0.119722 1 S s
5 0.046632 1 S s 49 0.042229 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354652D+00
MO Center= 7.5D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.041413 3 Cl pz 69 -0.609956 3 Cl px
74 0.282302 3 Cl pz 70 0.276893 3 Cl py
72 -0.165344 3 Cl px 73 0.075057 3 Cl py
77 0.038857 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349258D+00
MO Center= 7.5D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.073811 3 Cl px 71 0.616291 3 Cl pz
72 0.290967 3 Cl px 74 0.166995 3 Cl pz
70 0.047558 3 Cl py 75 0.038813 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.349026D+00
MO Center= 7.5D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.206715 3 Cl py 73 0.326973 3 Cl py
71 -0.263552 3 Cl pz 69 0.097823 3 Cl px
74 -0.071414 3 Cl pz 76 0.043590 3 Cl py
72 0.026508 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.338949D+00
MO Center= 9.4D-01, -5.3D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.909508 4 Cl pz 104 0.723881 4 Cl px
105 -0.426738 4 Cl py 109 0.246540 4 Cl pz
107 0.196222 4 Cl px 108 -0.115673 4 Cl py
112 0.033918 4 Cl pz 110 0.026993 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.333864D+00
MO Center= 9.4D-01, -5.2D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.957662 4 Cl px 106 -0.784653 4 Cl pz
107 0.259494 4 Cl px 109 -0.212615 4 Cl pz
105 -0.047848 4 Cl py 110 0.034652 4 Cl px
112 -0.028395 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333566D+00
MO Center= 9.4D-01, -5.2D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.162134 4 Cl py 108 0.314893 4 Cl py
104 0.305573 4 Cl px 106 0.302068 4 Cl pz
107 0.082801 4 Cl px 109 0.081851 4 Cl pz
111 0.041995 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013836D+00
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.480624 1 S pz 11 0.428649 1 S py
10 0.295664 1 S px 9 0.257062 1 S pz
8 0.229263 1 S py 7 0.158144 1 S px
15 0.037842 1 S pz 14 0.034003 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011313D+00
MO Center= -1.7D+00, -5.1D-01, 7.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.498677 1 S px 12 -0.469456 1 S pz
7 0.266939 1 S px 9 -0.251295 1 S pz
11 0.182260 1 S py 8 0.097567 1 S py
13 0.039064 1 S px 15 -0.036298 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007773D+00
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.534381 1 S py 10 -0.407757 1 S px
8 0.286286 1 S py 12 -0.225717 1 S pz
7 -0.218451 1 S px 9 -0.120929 1 S pz
14 0.039898 1 S py 13 -0.030584 1 S px
Vector 17 Occ=2.000000D+00 E=-7.766751D-01
MO Center= 3.9D-01, 1.6D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.411820 3 Cl s 68 0.378131 3 Cl s
49 -0.293441 2 C s 102 0.283275 4 Cl s
66 -0.279457 3 Cl s 103 0.263079 4 Cl s
41 0.226677 2 C s 101 -0.193172 4 Cl s
5 0.154836 1 S s 22 0.141669 1 S s
Vector 18 Occ=2.000000D+00 E=-7.100285D-01
MO Center= 7.8D-01, 7.5D-02, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.487977 4 Cl s 103 0.444303 4 Cl s
67 -0.385225 3 Cl s 68 -0.350907 3 Cl s
101 -0.327250 4 Cl s 66 0.257494 3 Cl s
100 -0.162763 4 Cl s 65 0.128094 3 Cl s
99 0.082685 4 Cl s 49 -0.071022 2 C s
Vector 19 Occ=2.000000D+00 E=-6.506052D-01
MO Center= -1.1D+00, -3.6D-01, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.553718 1 S s 6 0.359182 1 S s
4 -0.317776 1 S s 67 -0.189662 3 Cl s
102 -0.186860 4 Cl s 68 -0.179516 3 Cl s
103 -0.175182 4 Cl s 3 -0.172147 1 S s
49 -0.155075 2 C s 66 0.125777 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.674766D-01
MO Center= -2.0D-01, 1.0D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.387586 2 C s 45 0.347147 2 C s
49 -0.230823 2 C s 5 -0.207750 1 S s
103 -0.205100 4 Cl s 68 -0.202722 3 Cl s
102 -0.188817 4 Cl s 67 -0.177981 3 Cl s
6 -0.155449 1 S s 80 0.139303 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.232638D-01
MO Center= -6.6D-01, -1.8D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.268237 1 S pz 80 -0.206300 3 Cl pz
134 -0.180650 5 H s 6 0.172231 1 S s
15 0.148816 1 S pz 5 0.147361 1 S s
68 0.140512 3 Cl s 17 0.137133 1 S py
78 0.137238 3 Cl px 71 0.134975 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.801996D-01
MO Center= 2.5D-01, 6.5D-02, 2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.263684 4 Cl pz 78 0.248653 3 Cl px
106 0.171172 4 Cl pz 17 -0.163134 1 S py
69 -0.155502 3 Cl px 42 0.151292 2 C px
81 0.143888 3 Cl px 118 -0.138936 4 Cl pz
44 0.138017 2 C pz 114 0.135630 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.583546D-01
MO Center= -8.3D-02, 4.7D-02, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.335555 3 Cl py 49 -0.274547 2 C s
6 0.209750 1 S s 16 -0.209215 1 S px
70 -0.208256 3 Cl py 82 0.203996 3 Cl py
22 0.169035 1 S s 76 0.155207 3 Cl py
5 0.141936 1 S s 113 0.141284 4 Cl px
Vector 24 Occ=2.000000D+00 E=-2.438944D-01
MO Center= 1.3D-01, -4.7D-03, 3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.279525 3 Cl pz 114 -0.261109 4 Cl py
18 0.181238 1 S pz 6 0.179033 1 S s
71 -0.176590 3 Cl pz 83 0.166922 3 Cl pz
105 0.161967 4 Cl py 113 0.160718 4 Cl px
117 -0.158307 4 Cl py 77 0.132450 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.003357D-01
MO Center= 4.4D-01, -4.2D-02, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.329272 4 Cl px 79 -0.260441 3 Cl py
116 0.227396 4 Cl px 114 0.221321 4 Cl py
17 0.210185 1 S py 104 -0.204453 4 Cl px
82 -0.181830 3 Cl py 70 0.158569 3 Cl py
117 0.155820 4 Cl py 110 0.154453 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.863970D-01
MO Center= 1.6D-01, -2.5D-02, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.327709 3 Cl px 114 -0.252165 4 Cl py
79 0.240574 3 Cl py 81 0.235497 3 Cl px
69 -0.201903 3 Cl px 82 0.181897 3 Cl py
18 -0.180743 1 S pz 117 -0.175562 4 Cl py
16 0.153547 1 S px 75 0.153317 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.744812D-01
MO Center= 7.7D-01, 6.5D-02, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.378264 4 Cl pz 80 0.280895 3 Cl pz
118 0.271829 4 Cl pz 78 0.248726 3 Cl px
106 -0.231147 4 Cl pz 83 0.205765 3 Cl pz
81 0.195857 3 Cl px 113 -0.190631 4 Cl px
112 0.174305 4 Cl pz 71 -0.169734 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.399729D-01
MO Center= -8.6D-01, -2.5D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.381490 1 S px 17 -0.258490 1 S py
19 0.239748 1 S px 114 0.214032 4 Cl py
113 0.185273 4 Cl px 13 0.184192 1 S px
20 -0.181667 1 S py 117 0.170491 4 Cl py
116 0.149389 4 Cl px 79 0.145746 3 Cl py
Vector 29 Occ=2.000000D+00 E=-7.506411D-02
MO Center= -2.9D-01, 3.4D-01, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.620663 2 C s 45 0.397913 2 C s
17 -0.281483 1 S py 47 0.276363 2 C py
41 0.268831 2 C s 22 -0.267488 1 S s
43 0.242804 2 C py 20 -0.210295 1 S py
114 -0.188897 4 Cl py 119 -0.186236 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.256358D-01
MO Center= -2.4D+00, -1.7D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.672323 1 S s 49 -4.699142 2 C s
136 -4.660932 5 H s 84 2.092349 3 Cl s
25 -1.692949 1 S pz 23 1.217942 1 S px
51 1.118197 2 C py 52 0.657500 2 C pz
85 -0.604852 3 Cl px 119 0.585770 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.582669D-01
MO Center= -1.0D+00, 3.4D-01, -3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.416978 2 C s 22 -4.807171 1 S s
84 -3.298716 3 Cl s 51 -2.641689 2 C py
119 -2.076462 4 Cl s 23 -1.899008 1 S px
24 -1.447908 1 S py 87 -1.056350 3 Cl pz
136 -0.655244 5 H s 85 0.616267 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.592038D-01
MO Center= -6.8D-01, -5.8D-01, -1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.433627 2 C s 84 -5.176953 3 Cl s
87 -2.165539 3 Cl pz 119 -2.070261 4 Cl s
136 1.634786 5 H s 50 1.583873 2 C px
51 -1.588775 2 C py 23 1.476130 1 S px
85 1.404100 3 Cl px 52 -1.279355 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.669491D-01
MO Center= 7.9D-01, -2.5D-01, 2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.281080 1 S s 49 -2.282563 2 C s
119 -1.399287 4 Cl s 84 1.391878 3 Cl s
122 1.367676 4 Cl pz 50 1.224793 2 C px
120 1.073338 4 Cl px 136 -1.045620 5 H s
51 0.959234 2 C py 52 0.820077 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.752202D-01
MO Center= -7.1D-01, 1.8D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.062036 2 C s 22 -5.162821 1 S s
119 -4.376234 4 Cl s 51 -2.492600 2 C py
136 2.037959 5 H s 122 1.463160 4 Cl pz
84 -1.354074 3 Cl s 52 1.256179 2 C pz
120 1.225628 4 Cl px 19 -0.922601 1 S px
Vector 35 Occ=0.000000D+00 E= 1.850858D-01
MO Center= -1.5D+00, -1.1D+00, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.826148 1 S py 25 -1.295654 1 S pz
119 -1.186440 4 Cl s 52 1.128219 2 C pz
50 0.994969 2 C px 20 -0.898560 1 S py
22 0.814041 1 S s 21 0.554278 1 S pz
85 -0.524772 3 Cl px 122 0.490145 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.004292D-01
MO Center= -8.0D-01, 9.1D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.747878 2 C s 22 -6.972058 1 S s
84 -4.420243 3 Cl s 136 3.670403 5 H s
25 3.206847 1 S pz 51 -3.148686 2 C py
119 -3.111245 4 Cl s 52 -1.312144 2 C pz
24 1.253905 1 S py 87 -1.245879 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.199468D-01
MO Center= 5.1D-01, -4.0D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.470715 2 C s 22 -3.802116 1 S s
119 -2.522644 4 Cl s 84 -2.497172 3 Cl s
51 -2.285377 2 C py 23 -1.778557 1 S px
85 1.284183 3 Cl px 120 1.010990 4 Cl px
86 -0.672734 3 Cl py 87 -0.614514 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 2.238186D-01
MO Center= 4.6D-01, 5.1D-03, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.211625 2 C s 22 -1.780839 1 S s
86 1.143960 3 Cl py 51 -1.047374 2 C py
121 1.028782 4 Cl py 24 -0.986310 1 S py
135 0.831451 5 H s 87 -0.679021 3 Cl pz
117 -0.610235 4 Cl py 119 -0.531469 4 Cl s
Vector 39 Occ=0.000000D+00 E= 2.293635D-01
MO Center= 4.7D-01, 1.7D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.996018 5 H s 121 1.524449 4 Cl py
49 -1.078865 2 C s 22 -1.009046 1 S s
87 0.965140 3 Cl pz 23 0.800561 1 S px
25 0.651266 1 S pz 135 -0.644073 5 H s
24 0.629701 1 S py 117 -0.616144 4 Cl py
Vector 40 Occ=0.000000D+00 E= 2.384395D-01
MO Center= -8.5D-02, 3.3D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.450463 2 C s 22 -6.997030 1 S s
84 -5.872055 3 Cl s 51 -4.245524 2 C py
119 -3.811585 4 Cl s 136 3.041493 5 H s
122 2.001838 4 Cl pz 52 -1.812135 2 C pz
23 -1.605384 1 S px 25 1.429877 1 S pz
Vector 41 Occ=0.000000D+00 E= 2.485691D-01
MO Center= -6.2D-01, 2.5D-01, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.435698 1 S s 136 -4.286626 5 H s
50 2.887178 2 C px 25 -2.516080 1 S pz
86 -1.502104 3 Cl py 51 1.226112 2 C py
20 1.211082 1 S py 23 -1.212809 1 S px
19 1.169092 1 S px 120 -1.087458 4 Cl px
Vector 42 Occ=0.000000D+00 E= 2.525516D-01
MO Center= 8.8D-01, 1.9D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.658358 3 Cl px 25 1.634801 1 S pz
120 1.605168 4 Cl px 84 -1.081472 3 Cl s
122 -1.071804 4 Cl pz 50 0.904165 2 C px
116 -0.659815 4 Cl px 81 0.630758 3 Cl px
87 -0.622977 3 Cl pz 136 0.575315 5 H s
Vector 43 Occ=0.000000D+00 E= 2.538999D-01
MO Center= 4.1D-01, 3.3D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.119100 5 H s 50 1.813823 2 C px
25 1.758347 1 S pz 119 -1.736688 4 Cl s
24 1.670822 1 S py 49 -1.553720 2 C s
84 -1.450262 3 Cl s 87 1.141827 3 Cl pz
23 1.043592 1 S px 83 -0.900600 3 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.695070D-01
MO Center= -8.2D-01, 1.3D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.159253 2 C s 22 -6.658458 1 S s
119 -3.531021 4 Cl s 52 3.042841 2 C pz
136 2.019058 5 H s 23 -1.838471 1 S px
121 -1.454076 4 Cl py 6 1.174968 1 S s
51 -0.992905 2 C py 135 -0.894403 5 H s
Vector 45 Occ=0.000000D+00 E= 2.816517D-01
MO Center= -6.7D-01, 5.3D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.590397 1 S s 119 -5.002703 4 Cl s
52 4.341474 2 C pz 50 4.104132 2 C px
136 -2.312514 5 H s 49 -2.226721 2 C s
25 -1.862377 1 S pz 23 1.680170 1 S px
24 1.672728 1 S py 85 -1.372061 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.889341D-01
MO Center= -3.0D-01, 3.6D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.177216 3 Cl s 49 5.919160 2 C s
50 4.452841 2 C px 52 -3.012756 2 C pz
119 -2.265889 4 Cl s 24 1.898076 1 S py
136 1.696629 5 H s 25 1.533855 1 S pz
86 -1.400890 3 Cl py 87 -1.297453 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.976994D-01
MO Center= -5.3D-01, -1.1D-01, -7.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.849298 1 S s 84 -2.393083 3 Cl s
135 -2.352829 5 H s 21 -1.614667 1 S pz
52 -1.447511 2 C pz 121 1.392200 4 Cl py
49 -1.366472 2 C s 119 1.257969 4 Cl s
23 1.077733 1 S px 51 -0.975636 2 C py
Vector 48 Occ=0.000000D+00 E= 3.252196D-01
MO Center= 5.8D-01, 2.1D-03, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.652840 2 C s 84 -8.505325 3 Cl s
119 -7.787451 4 Cl s 22 5.075286 1 S s
50 4.098826 2 C px 87 -2.489059 3 Cl pz
122 2.095524 4 Cl pz 120 1.796776 4 Cl px
23 1.575043 1 S px 85 1.572836 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.491062D-01
MO Center= 3.7D-01, 7.3D-02, -6.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 10.283483 4 Cl s 49 -8.890838 2 C s
84 -3.931936 3 Cl s 52 -3.565243 2 C pz
51 2.828313 2 C py 122 -2.699954 4 Cl pz
120 -1.965381 4 Cl px 22 1.703440 1 S s
87 -1.440750 3 Cl pz 135 1.283457 5 H s
Vector 50 Occ=0.000000D+00 E= 3.830592D-01
MO Center= -7.7D-01, 8.9D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.429548 2 C s 22 -16.555814 1 S s
84 -15.843769 3 Cl s 51 -8.787523 2 C py
119 -8.604973 4 Cl s 136 3.578745 5 H s
87 -3.394729 3 Cl pz 52 -3.132311 2 C pz
23 -2.635761 1 S px 85 2.318834 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.754308D-01
MO Center= -1.9D+00, -5.6D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.518791 2 C s 22 -5.488011 1 S s
84 -3.936278 3 Cl s 25 2.953731 1 S pz
21 -2.556673 1 S pz 51 -1.968953 2 C py
136 1.939417 5 H s 23 -1.421302 1 S px
119 -1.355915 4 Cl s 52 -1.228137 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.873102D-01
MO Center= -1.7D+00, -6.8D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.582610 1 S s 49 -3.277383 2 C s
19 2.525073 1 S px 20 1.672922 1 S py
136 -1.668649 5 H s 84 1.463623 3 Cl s
25 -1.374647 1 S pz 50 1.250731 2 C px
135 -1.039799 5 H s 51 1.010915 2 C py
Vector 53 Occ=0.000000D+00 E= 4.958338D-01
MO Center= -1.6D+00, -6.4D-01, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.956006 2 C s 22 -3.210388 1 S s
84 -2.497846 3 Cl s 20 -2.321180 1 S py
51 -1.521599 2 C py 23 -1.473147 1 S px
24 1.297256 1 S py 119 -1.207057 4 Cl s
19 1.098614 1 S px 17 0.827915 1 S py
Vector 54 Occ=0.000000D+00 E= 5.271723D-01
MO Center= -5.0D-01, -2.8D-01, -4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.506213 4 Cl s 49 -2.197825 2 C s
135 1.215746 5 H s 122 -0.882526 4 Cl pz
51 0.858525 2 C py 120 -0.680220 4 Cl px
19 0.637741 1 S px 52 -0.525795 2 C pz
50 -0.514329 2 C px 87 -0.482208 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.548233D-01
MO Center= -6.9D-01, -3.0D-01, -3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.847664 2 C s 119 -1.840608 4 Cl s
22 -1.119261 1 S s 52 0.961796 2 C pz
84 0.950053 3 Cl s 21 0.855742 1 S pz
83 -0.800230 3 Cl pz 135 0.740532 5 H s
87 0.655652 3 Cl pz 120 0.593297 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.775893D-01
MO Center= -3.8D-01, -3.2D-01, -4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.650552 5 H s 21 1.597906 1 S pz
20 1.156379 1 S py 83 -1.087343 3 Cl pz
136 -1.049676 5 H s 119 1.030930 4 Cl s
81 1.008052 3 Cl px 45 0.833916 2 C s
52 -0.762906 2 C pz 24 -0.726478 1 S py
Vector 57 Occ=0.000000D+00 E= 5.949497D-01
MO Center= 2.4D-01, -1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.512012 2 C s 119 -1.239830 4 Cl s
118 -1.079323 4 Cl pz 45 -1.048544 2 C s
84 -0.959612 3 Cl s 122 0.882015 4 Cl pz
116 -0.820290 4 Cl px 50 0.601912 2 C px
117 0.579602 4 Cl py 82 0.561600 3 Cl py
Vector 58 Occ=0.000000D+00 E= 5.976367D-01
MO Center= 2.3D-01, -3.8D-03, 3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.402746 4 Cl s 49 -1.638043 2 C s
52 -1.484296 2 C pz 118 -1.489645 4 Cl pz
22 -1.132942 1 S s 83 -1.049069 3 Cl pz
50 -0.835782 2 C px 116 -0.726391 4 Cl px
135 0.648138 5 H s 87 0.592114 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.074525D-01
MO Center= -3.0D-01, -2.0D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.745819 2 C s 84 -4.036225 3 Cl s
119 -3.689719 4 Cl s 22 -2.913276 1 S s
51 -2.633730 2 C py 135 -2.449229 5 H s
136 2.279957 5 H s 21 -1.730982 1 S pz
20 -1.414943 1 S py 25 1.364558 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.364374D-01
MO Center= 6.4D-01, 2.0D-01, 3.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.102319 2 C px 46 1.015947 2 C px
117 0.937112 4 Cl py 118 0.887933 4 Cl pz
82 0.748625 3 Cl py 122 -0.567328 4 Cl pz
83 -0.555577 3 Cl pz 114 -0.549785 4 Cl py
81 -0.539548 3 Cl px 22 -0.516607 1 S s
Vector 61 Occ=0.000000D+00 E= 6.448995D-01
MO Center= 9.1D-01, 2.1D-02, -7.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.402072 2 C s 22 3.198598 1 S s
136 -2.016345 5 H s 84 1.576721 3 Cl s
51 1.458307 2 C py 81 1.266183 3 Cl px
85 -1.269543 3 Cl px 83 1.202198 3 Cl pz
82 1.143263 3 Cl py 117 1.080520 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.535645D-01
MO Center= 5.6D-01, 1.3D-01, -5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.008451 2 C s 119 -2.331004 4 Cl s
51 -1.530607 2 C py 84 -1.410357 3 Cl s
82 -1.211077 3 Cl py 45 -1.117815 2 C s
117 1.064753 4 Cl py 86 0.971323 3 Cl py
22 -0.955022 1 S s 121 -0.856581 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.569471D-01
MO Center= 1.0D+00, -2.5D-02, 8.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.787016 4 Cl px 120 -1.368604 4 Cl px
85 0.985705 3 Cl px 81 -0.959970 3 Cl px
118 -0.851478 4 Cl pz 49 0.807303 2 C s
84 -0.742318 3 Cl s 122 0.737390 4 Cl pz
113 -0.724608 4 Cl px 25 -0.459740 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.651025D-01
MO Center= 5.2D-01, 3.4D-02, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.463584 2 C s 22 -1.895873 1 S s
136 1.542526 5 H s 45 1.393461 2 C s
84 -1.396998 3 Cl s 119 -1.228694 4 Cl s
82 -1.178317 3 Cl py 83 -1.040478 3 Cl pz
86 0.836745 3 Cl py 118 0.790020 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.726776D-01
MO Center= 3.5D-01, 9.5D-02, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.625206 2 C s 46 1.214815 2 C px
117 -0.980947 4 Cl py 50 -0.843099 2 C px
81 0.772091 3 Cl px 119 -0.766733 4 Cl s
135 -0.681620 5 H s 121 0.656360 4 Cl py
24 -0.650734 1 S py 51 -0.639115 2 C py
Vector 66 Occ=0.000000D+00 E= 6.942540D-01
MO Center= 3.1D-01, 1.2D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.481047 2 C pz 22 1.176062 1 S s
119 -1.148765 4 Cl s 49 0.753030 2 C s
83 0.699526 3 Cl pz 52 -0.652644 2 C pz
116 0.587014 4 Cl px 117 -0.556249 4 Cl py
118 0.495000 4 Cl pz 135 -0.442504 5 H s
Vector 67 Occ=0.000000D+00 E= 7.221727D-01
MO Center= 2.5D-01, -2.4D-02, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.428935 2 C s 22 -2.658775 1 S s
119 -2.389038 4 Cl s 84 -1.946522 3 Cl s
136 1.818161 5 H s 135 -1.703693 5 H s
51 -1.401460 2 C py 20 -1.175235 1 S py
21 -1.172724 1 S pz 25 1.089194 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.393503D-01
MO Center= 6.2D-01, -4.5D-03, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.049770 2 C s 22 -1.705605 1 S s
84 -1.450807 3 Cl s 136 1.020254 5 H s
21 -0.809038 1 S pz 48 -0.683010 2 C pz
25 0.584539 1 S pz 51 -0.558776 2 C py
135 -0.544083 5 H s 132 0.505471 4 Cl d 2
Vector 69 Occ=0.000000D+00 E= 7.487703D-01
MO Center= 1.5D-01, 5.5D-02, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.362506 4 Cl s 49 3.165495 2 C s
22 2.016398 1 S s 84 -1.181830 3 Cl s
48 1.100743 2 C pz 50 1.029323 2 C px
6 -0.928837 1 S s 118 0.862737 4 Cl pz
136 -0.802667 5 H s 51 -0.793128 2 C py
Vector 70 Occ=0.000000D+00 E= 7.648119D-01
MO Center= 3.1D-01, 6.9D-02, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.962605 3 Cl s 49 -1.974938 2 C s
22 -1.628659 1 S s 48 1.058992 2 C pz
83 0.821595 3 Cl pz 46 -0.797667 2 C px
19 -0.780394 1 S px 87 0.707009 3 Cl pz
136 0.701817 5 H s 6 0.682835 1 S s
Vector 71 Occ=0.000000D+00 E= 7.981917D-01
MO Center= -9.1D-01, -2.0D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.241552 3 Cl s 49 3.062888 2 C s
6 -2.251571 1 S s 22 1.334194 1 S s
50 1.169661 2 C px 135 1.167222 5 H s
5 0.891786 1 S s 87 -0.829178 3 Cl pz
51 -0.747629 2 C py 136 -0.750735 5 H s
Vector 72 Occ=0.000000D+00 E= 8.592743D-01
MO Center= -4.0D-02, -7.4D-02, 4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.180848 1 S s 48 1.046382 2 C pz
119 -0.957451 4 Cl s 84 0.929563 3 Cl s
83 0.818180 3 Cl pz 21 -0.811266 1 S pz
6 -0.661533 1 S s 117 -0.628333 4 Cl py
85 -0.610042 3 Cl px 118 0.607497 4 Cl pz
Vector 73 Occ=0.000000D+00 E= 8.796431D-01
MO Center= 4.2D-01, 2.3D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.762212 2 C s 119 -3.159092 4 Cl s
22 -2.021946 1 S s 84 -1.054893 3 Cl s
51 -0.924951 2 C py 116 0.872202 4 Cl px
122 0.866727 4 Cl pz 47 -0.852563 2 C py
46 0.745902 2 C px 48 0.648274 2 C pz
Vector 74 Occ=0.000000D+00 E= 8.843703D-01
MO Center= -1.2D-01, 4.0D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.324174 2 C s 84 -4.214658 3 Cl s
22 -4.084527 1 S s 119 -2.738965 4 Cl s
51 -1.584697 2 C py 46 1.548013 2 C px
136 1.422538 5 H s 47 -1.029655 2 C py
6 0.902590 1 S s 87 -0.884134 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.092659D-01
MO Center= -2.2D-01, 3.9D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.502486 2 C s 22 -5.009382 1 S s
84 -4.507064 3 Cl s 119 -2.407992 4 Cl s
51 -2.041162 2 C py 47 -1.606637 2 C py
6 -1.329437 1 S s 23 -1.171287 1 S px
87 -1.136095 3 Cl pz 135 1.056562 5 H s
Vector 76 Occ=0.000000D+00 E= 9.508042D-01
MO Center= 3.1D-01, 2.7D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.188138 2 C s 119 -4.245226 4 Cl s
84 -3.436898 3 Cl s 6 -2.568778 1 S s
50 2.212191 2 C px 46 -1.711771 2 C px
51 -1.304696 2 C py 45 1.130495 2 C s
24 0.904880 1 S py 20 -0.878111 1 S py
Vector 77 Occ=0.000000D+00 E= 9.557252D-01
MO Center= -1.2D+00, -3.0D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.940834 2 C s 119 -2.362878 4 Cl s
6 -1.535429 1 S s 84 -1.505040 3 Cl s
134 1.230705 5 H s 50 1.051360 2 C px
51 -1.055304 2 C py 46 -0.953625 2 C px
25 -0.895614 1 S pz 21 0.849140 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.737204D-01
MO Center= 1.2D-01, 4.2D-01, -4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.967198 3 Cl s 49 -4.132695 2 C s
52 2.515116 2 C pz 22 1.761044 1 S s
48 -1.547561 2 C pz 68 -1.386189 3 Cl s
136 -1.262259 5 H s 25 -0.985717 1 S pz
119 -0.930761 4 Cl s 103 0.873694 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.034941D+00
MO Center= -1.2D+00, -5.5D-02, -2.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.867711 2 C s 84 -6.352007 3 Cl s
22 -6.129157 1 S s 119 -5.441345 4 Cl s
6 -4.898185 1 S s 51 -4.748751 2 C py
5 2.122219 1 S s 19 -1.712977 1 S px
122 1.301967 4 Cl pz 87 -1.263563 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.043100D+00
MO Center= -1.4D+00, -7.3D-01, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.513257 2 C s 119 -1.063208 4 Cl s
141 0.966763 5 H py 48 -0.802368 2 C pz
140 -0.633469 5 H px 52 0.581597 2 C pz
6 -0.510900 1 S s 32 0.479298 1 S d -1
68 -0.469429 3 Cl s 33 -0.437274 1 S d 0
Vector 81 Occ=0.000000D+00 E= 1.078570D+00
MO Center= -1.2D+00, -5.3D-01, -7.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.072221 2 C s 84 -3.646022 3 Cl s
6 -2.455895 1 S s 22 -1.280545 1 S s
19 -1.271779 1 S px 5 1.079576 1 S s
135 1.031550 5 H s 52 -0.993885 2 C pz
51 -0.976693 2 C py 87 -0.975349 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.183164D+00
MO Center= -7.0D-02, 5.8D-02, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.304297 2 C s 22 -5.027881 1 S s
45 -3.424888 2 C s 6 2.108716 1 S s
23 -1.757057 1 S px 51 -1.712835 2 C py
41 1.664654 2 C s 102 1.235627 4 Cl s
47 1.121807 2 C py 103 -1.087843 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.254261D+00
MO Center= -1.2D-01, 2.8D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.606064 2 C s 22 -2.294103 1 S s
84 -1.885545 3 Cl s 47 -1.033446 2 C py
51 -0.910609 2 C py 62 -0.865478 2 C d 2
103 -0.839568 4 Cl s 45 -0.700045 2 C s
52 -0.564719 2 C pz 23 -0.543027 1 S px
Vector 84 Occ=0.000000D+00 E= 1.266812D+00
MO Center= 7.1D-02, 4.5D-01, 4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.963592 2 C d 0 22 0.856488 1 S s
62 -0.573114 2 C d 2 46 -0.498954 2 C px
50 0.445059 2 C px 130 0.425035 4 Cl d 0
6 0.415109 1 S s 58 0.416447 2 C d -2
119 -0.362960 4 Cl s 95 0.360584 3 Cl d 0
Vector 85 Occ=0.000000D+00 E= 1.290776D+00
MO Center= 8.9D-02, 1.7D-01, -8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.581197 3 Cl s 49 2.487511 2 C s
68 1.290791 3 Cl s 103 -1.239028 4 Cl s
102 1.231819 4 Cl s 67 -1.173971 3 Cl s
119 0.997800 4 Cl s 87 -0.988619 3 Cl pz
59 0.789321 2 C d -1 22 -0.767610 1 S s
Vector 86 Occ=0.000000D+00 E= 1.316152D+00
MO Center= -4.5D-02, 1.6D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.900325 4 Cl s 68 1.520275 3 Cl s
49 -1.429656 2 C s 67 -1.396309 3 Cl s
84 -1.355213 3 Cl s 103 -1.242724 4 Cl s
102 0.978727 4 Cl s 52 -0.741831 2 C pz
61 0.677799 2 C d 1 122 -0.663321 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.434400D+00
MO Center= 4.9D-02, 2.4D-01, -1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.957010 2 C s 6 -3.551872 1 S s
47 -2.529972 2 C py 68 -2.327238 3 Cl s
103 -2.211798 4 Cl s 41 -1.856359 2 C s
49 1.546270 2 C s 19 -1.367519 1 S px
67 1.307015 3 Cl s 102 1.272045 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.503876D+00
MO Center= -8.8D-01, -3.9D-01, -5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.781343 1 S s 46 2.314625 2 C px
142 -2.095047 5 H pz 135 -2.063216 5 H s
103 -2.038628 4 Cl s 18 -2.023764 1 S pz
134 -1.987248 5 H s 22 -1.528375 1 S s
45 1.315431 2 C s 68 -1.303990 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.533232D+00
MO Center= -4.7D-02, 3.7D-01, -4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.226210 3 Cl s 48 3.140976 2 C pz
46 -1.881937 2 C px 84 -1.845150 3 Cl s
83 1.519689 3 Cl pz 67 -1.506747 3 Cl s
61 -1.296804 2 C d 1 52 -1.134658 2 C pz
45 -1.125433 2 C s 81 -0.973945 3 Cl px
Vector 90 Occ=0.000000D+00 E= 1.547139D+00
MO Center= -3.2D-01, 4.0D-03, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.593062 4 Cl s 46 -2.256757 2 C px
119 -1.976899 4 Cl s 48 -1.897682 2 C pz
142 -1.563031 5 H pz 134 -1.536900 5 H s
135 -1.543108 5 H s 18 -1.449106 1 S pz
102 -1.445794 4 Cl s 118 -1.120730 4 Cl pz
Vector 91 Occ=0.000000D+00 E= 1.899007D+00
MO Center= -1.7D+00, -5.0D-01, 6.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.271999 2 C s 17 1.663111 1 S py
14 -1.441169 1 S py 22 -1.047588 1 S s
20 -1.038645 1 S py 16 -1.013212 1 S px
13 0.887980 1 S px 84 -0.844769 3 Cl s
18 -0.678616 1 S pz 15 0.634182 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.993578D+00
MO Center= -1.7D+00, -4.5D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.178193 2 C s 18 3.226426 1 S pz
84 -2.224514 3 Cl s 6 -2.032784 1 S s
22 -1.881448 1 S s 134 1.807292 5 H s
15 -1.782598 1 S pz 119 -1.570878 4 Cl s
51 -1.345211 2 C py 21 -1.183135 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.119469D+00
MO Center= -1.5D+00, -4.0D-01, 8.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.654255 1 S px 6 2.521783 1 S s
45 -2.151161 2 C s 17 1.887846 1 S py
22 -1.763634 1 S s 13 -1.543868 1 S px
46 1.471535 2 C px 47 1.390354 2 C py
50 -1.103473 2 C px 14 -1.016621 1 S py
Vector 94 Occ=0.000000D+00 E= 2.384860D+00
MO Center= -1.4D+00, -4.2D-01, 8.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.030661 2 C s 119 -0.843022 4 Cl s
28 -0.805501 1 S d 0 33 0.704239 1 S d 0
26 -0.517629 1 S d -2 134 -0.431894 5 H s
29 0.404408 1 S d 1 76 0.383295 3 Cl py
79 -0.383009 3 Cl py 31 0.358283 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.399649D+00
MO Center= -1.5D+00, -4.6D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.907123 1 S d -1 32 -0.801339 1 S d -1
6 -0.779467 1 S s 49 0.715476 2 C s
134 0.681943 5 H s 29 0.410426 1 S d 1
22 -0.405344 1 S s 21 0.397328 1 S pz
119 -0.368185 4 Cl s 33 -0.332710 1 S d 0
Vector 96 Occ=0.000000D+00 E= 2.425807D+00
MO Center= -1.2D+00, -3.9D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.640087 2 C s 30 0.888454 1 S d 2
35 -0.675250 1 S d 2 22 -0.653228 1 S s
84 -0.638498 3 Cl s 114 -0.480002 4 Cl py
111 0.477140 4 Cl py 119 -0.418857 4 Cl s
110 0.408817 4 Cl px 27 0.395951 1 S d -1
Vector 97 Occ=0.000000D+00 E= 2.465313D+00
MO Center= 7.6D-01, 7.2D-02, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.100014 3 Cl py 76 1.036390 3 Cl py
115 0.935017 4 Cl pz 112 -0.875739 4 Cl pz
80 0.829478 3 Cl pz 78 0.790444 3 Cl px
77 -0.767112 3 Cl pz 114 0.756324 4 Cl py
75 -0.747739 3 Cl px 111 -0.718904 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.479568D+00
MO Center= 1.7D-01, 2.7D-02, -9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.259039 3 Cl py 76 1.174915 3 Cl py
78 -1.110058 3 Cl px 75 1.051759 3 Cl px
81 0.749453 3 Cl px 82 0.737840 3 Cl py
136 -0.511912 5 H s 85 -0.471049 3 Cl px
70 -0.465364 3 Cl py 22 0.461217 1 S s
Vector 99 Occ=0.000000D+00 E= 2.494142D+00
MO Center= 4.4D-01, -1.0D-01, 9.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.621656 4 Cl py 111 1.493046 4 Cl py
49 -1.027875 2 C s 117 0.877121 4 Cl py
84 0.647682 3 Cl s 113 -0.624210 4 Cl px
110 0.593702 4 Cl px 105 -0.589555 4 Cl py
6 0.580283 1 S s 45 -0.489995 2 C s
Vector 100 Occ=0.000000D+00 E= 2.510310D+00
MO Center= 6.5D-01, -5.0D-02, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.475751 2 C s 113 -1.143264 4 Cl px
110 1.062608 4 Cl px 78 -1.050811 3 Cl px
75 0.949372 3 Cl px 115 0.851976 4 Cl pz
112 -0.798531 4 Cl pz 79 0.779452 3 Cl py
76 -0.703301 3 Cl py 84 -0.704033 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.520661D+00
MO Center= -3.5D-01, -1.7D-01, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.020465 2 C s 22 -1.267673 1 S s
84 -1.127236 3 Cl s 80 0.924429 3 Cl pz
77 -0.817601 3 Cl pz 6 -0.646595 1 S s
114 -0.644485 4 Cl py 79 0.632364 3 Cl py
111 0.570577 4 Cl py 34 -0.549980 1 S d 1
Vector 102 Occ=0.000000D+00 E= 2.567811D+00
MO Center= -2.6D-01, -1.2D-01, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.157320 2 C s 134 -1.145630 5 H s
46 -0.911053 2 C px 17 -0.873861 1 S py
16 -0.829872 1 S px 31 -0.814335 1 S d -2
6 -0.809456 1 S s 33 0.673544 1 S d 0
26 0.656556 1 S d -2 18 -0.585982 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.584660D+00
MO Center= 4.5D-01, 1.7D-02, -6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.742135 3 Cl pz 134 -0.742659 5 H s
119 0.713561 4 Cl s 78 -0.668213 3 Cl px
92 0.609007 3 Cl d 2 77 -0.581848 3 Cl pz
52 -0.549118 2 C pz 68 0.547291 3 Cl s
75 0.541029 3 Cl px 48 0.521343 2 C pz
Vector 104 Occ=0.000000D+00 E= 2.590803D+00
MO Center= 4.8D-01, -4.1D-02, 4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.323970 4 Cl px 110 -1.077137 4 Cl px
115 1.065886 4 Cl pz 48 0.904143 2 C pz
112 -0.837805 4 Cl pz 119 0.787503 4 Cl s
103 -0.781647 4 Cl s 52 -0.738337 2 C pz
46 0.678008 2 C px 78 -0.663650 3 Cl px
Vector 105 Occ=0.000000D+00 E= 2.614097D+00
MO Center= 6.7D-01, 1.4D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.569025 2 C s 84 -0.801339 3 Cl s
119 -0.714336 4 Cl s 80 0.636118 3 Cl pz
22 -0.542906 1 S s 92 -0.529010 3 Cl d 2
77 -0.512134 3 Cl pz 46 -0.475043 2 C px
89 -0.474768 3 Cl d -1 88 -0.470149 3 Cl d -2
Vector 106 Occ=0.000000D+00 E= 2.620708D+00
MO Center= 8.5D-01, 3.9D-02, 1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.382068 2 C s 84 -1.114130 3 Cl s
119 -1.043965 4 Cl s 22 -0.831862 1 S s
127 -0.681540 4 Cl d 2 51 -0.663583 2 C py
80 0.653299 3 Cl pz 115 -0.640713 4 Cl pz
136 0.543740 5 H s 77 -0.536244 3 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.635922D+00
MO Center= 4.1D-01, 1.1D-01, -2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.873719 2 C pz 80 0.701488 3 Cl pz
78 -0.667419 3 Cl px 49 0.632597 2 C s
68 0.542578 3 Cl s 18 -0.529947 1 S pz
77 -0.522902 3 Cl pz 75 0.511174 3 Cl px
34 0.473636 1 S d 1 84 -0.469335 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.671354D+00
MO Center= 2.9D-01, -5.1D-02, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.225906 1 S s 134 1.195613 5 H s
45 -1.065349 2 C s 6 0.791671 1 S s
47 0.769095 2 C py 16 0.750621 1 S px
46 0.666108 2 C px 17 0.646596 1 S py
123 0.518995 4 Cl d -2 18 0.486188 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.704407D+00
MO Center= 4.6D-01, 3.0D-02, -6.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.083414 5 H s 6 -0.718785 1 S s
84 0.590221 3 Cl s 89 0.546634 3 Cl d -1
48 -0.482265 2 C pz 88 -0.460507 3 Cl d -2
18 0.454029 1 S pz 94 -0.434847 3 Cl d -1
49 -0.423887 2 C s 22 0.416325 1 S s
Vector 110 Occ=0.000000D+00 E= 2.741402D+00
MO Center= 6.7D-01, -3.5D-04, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.910771 2 C s 22 -1.098099 1 S s
80 -0.728154 3 Cl pz 115 0.691942 4 Cl pz
46 0.631836 2 C px 47 -0.573501 2 C py
134 -0.569397 5 H s 77 0.543093 3 Cl pz
112 -0.534166 4 Cl pz 123 0.438057 4 Cl d -2
Vector 111 Occ=0.000000D+00 E= 2.750533D+00
MO Center= 5.8D-01, -2.6D-02, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.755463 2 C s 119 -0.898955 4 Cl s
84 -0.809268 3 Cl s 134 -0.805474 5 H s
127 0.578524 4 Cl d 2 126 -0.479662 4 Cl d 1
132 -0.471972 4 Cl d 2 50 0.463488 2 C px
133 0.429999 5 H s 135 0.416133 5 H s
Vector 112 Occ=0.000000D+00 E= 2.773220D+00
MO Center= 6.8D-01, 1.6D-01, 7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.371052 2 C pz 52 -0.642378 2 C pz
68 0.645091 3 Cl s 103 -0.630148 4 Cl s
125 -0.590403 4 Cl d 0 80 0.585265 3 Cl pz
115 0.510028 4 Cl pz 90 0.463390 3 Cl d 0
130 0.462107 4 Cl d 0 44 -0.451551 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.784018D+00
MO Center= 5.2D-01, 9.0D-04, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.171773 2 C s 84 -1.586578 3 Cl s
134 1.218135 5 H s 6 -1.065454 1 S s
48 -0.847682 2 C pz 118 -0.658911 4 Cl pz
46 -0.649886 2 C px 22 -0.595671 1 S s
103 0.583249 4 Cl s 83 -0.551197 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.834726D+00
MO Center= -3.9D-01, -2.3D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.936586 5 H s 6 -1.909532 1 S s
49 1.776840 2 C s 18 1.352260 1 S pz
119 -1.307436 4 Cl s 133 -1.140397 5 H s
142 0.949718 5 H pz 68 0.917953 3 Cl s
46 -0.855001 2 C px 135 -0.836166 5 H s
Vector 115 Occ=0.000000D+00 E= 2.883736D+00
MO Center= -1.0D-01, 2.7D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.117869 2 C s 84 -2.947170 3 Cl s
45 2.403460 2 C s 22 -2.304027 1 S s
119 -2.309042 4 Cl s 6 -2.151386 1 S s
47 -1.882306 2 C py 51 -1.442817 2 C py
134 1.434464 5 H s 103 -1.162264 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.182339D+00
MO Center= -3.0D-01, 3.7D-01, 2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.216362 2 C s 6 -2.059361 1 S s
49 -1.914701 2 C s 43 -1.536424 2 C py
16 -1.378854 1 S px 22 1.361249 1 S s
39 1.075903 2 C py 17 -0.921581 1 S py
103 -0.765188 4 Cl s 31 -0.727856 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.324891D+00
MO Center= 3.8D-02, 4.4D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.055459 2 C s 42 -1.649453 2 C px
103 1.418212 4 Cl s 45 -1.251091 2 C s
38 1.116872 2 C px 115 -1.081553 4 Cl pz
68 0.920509 3 Cl s 84 -0.884938 3 Cl s
80 0.840477 3 Cl pz 46 -0.760121 2 C px
Vector 118 Occ=0.000000D+00 E= 3.380274D+00
MO Center= 3.9D-03, 4.9D-01, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.836780 3 Cl s 44 1.616578 2 C pz
80 1.312661 3 Cl pz 40 -1.107205 2 C pz
61 -1.007045 2 C d 1 48 0.965455 2 C pz
103 -0.967350 4 Cl s 78 -0.876434 3 Cl px
134 -0.783531 5 H s 77 -0.728632 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.589777D+00
MO Center= -1.8D-01, 6.3D-01, 4.5D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.121709 2 C d 2 62 -0.801515 2 C d 2
45 0.632832 2 C s 47 -0.541473 2 C py
6 -0.531320 1 S s 16 -0.469158 1 S px
35 -0.285136 1 S d 2 22 0.265873 1 S s
103 -0.263774 4 Cl s 84 -0.251130 3 Cl s
Vector 120 Occ=0.000000D+00 E= 3.604621D+00
MO Center= -1.5D-01, 5.9D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.916355 2 C d 0 45 0.675547 2 C s
103 -0.625010 4 Cl s 60 -0.591056 2 C d 0
49 -0.562445 2 C s 115 0.542542 4 Cl pz
56 -0.465739 2 C d 1 58 -0.417405 2 C d -2
53 0.401845 2 C d -2 46 0.388336 2 C px
Vector 121 Occ=0.000000D+00 E= 3.627860D+00
MO Center= -1.3D-01, 6.0D-01, -5.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.138016 3 Cl s 45 -0.870294 2 C s
59 -0.861326 2 C d -1 48 0.802454 2 C pz
54 0.801681 2 C d -1 80 0.797419 3 Cl pz
18 -0.626791 1 S pz 6 0.606920 1 S s
56 -0.598379 2 C d 1 78 -0.500450 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.731763D+00
MO Center= -1.6D-01, 6.3D-01, 3.7D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -0.952369 2 C pz 6 0.880632 1 S s
46 0.870698 2 C px 68 -0.839984 3 Cl s
84 0.823605 3 Cl s 49 -0.710260 2 C s
56 -0.687620 2 C d 1 58 -0.649111 2 C d -2
61 0.643329 2 C d 1 54 -0.610011 2 C d -1
Vector 123 Occ=0.000000D+00 E= 3.738271D+00
MO Center= -2.4D-01, 5.6D-01, -3.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.484595 2 C s 6 -1.259760 1 S s
46 -1.160643 2 C px 58 0.923311 2 C d -2
103 0.912154 4 Cl s 53 -0.893816 2 C d -2
119 -0.857879 4 Cl s 48 -0.818938 2 C pz
84 -0.669519 3 Cl s 59 0.532323 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.920196D+00
MO Center= -1.6D+00, -9.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.007512 5 H py 141 -0.649077 5 H py
137 -0.578186 5 H px 119 0.547179 4 Cl s
139 -0.448726 5 H pz 140 0.392971 5 H px
49 -0.376757 2 C s 142 0.325539 5 H pz
20 0.236673 1 S py 48 -0.220439 2 C pz
Vector 125 Occ=0.000000D+00 E= 3.997097D+00
MO Center= -1.6D+00, -9.6D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.050953 1 S s 142 -0.905397 5 H pz
137 -0.890581 5 H px 139 0.881405 5 H pz
22 -0.734442 1 S s 140 0.650825 5 H px
135 -0.645409 5 H s 136 0.576046 5 H s
18 -0.494084 1 S pz 134 -0.393558 5 H s
Vector 126 Occ=0.000000D+00 E= 4.083356D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.179968 1 S s 135 -1.171308 5 H s
142 -0.992315 5 H pz 139 0.823461 5 H pz
138 0.719809 5 H py 141 -0.701136 5 H py
119 -0.666443 4 Cl s 137 0.658544 5 H px
84 0.613103 3 Cl s 18 -0.576828 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.259077D+00
MO Center= -1.7D+00, -5.1D-01, 5.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.169047 2 C s 4 3.013613 1 S s
3 -2.561766 1 S s 5 -1.906125 1 S s
84 1.406647 3 Cl s 6 1.217030 1 S s
119 1.087066 4 Cl s 51 0.858758 2 C py
2 0.456691 1 S s 22 0.415625 1 S s
Vector 128 Occ=0.000000D+00 E= 1.011582D+01
MO Center= 7.6D-01, 1.8D-01, -1.4D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.112278 3 Cl s 65 -2.620582 3 Cl s
67 -2.003565 3 Cl s 68 1.742901 3 Cl s
49 -1.025784 2 C s 22 0.972811 1 S s
84 -0.740460 3 Cl s 45 -0.729157 2 C s
101 0.656862 4 Cl s 100 -0.552199 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012508D+01
MO Center= 9.3D-01, -4.3D-02, 1.3D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.108999 4 Cl s 100 -2.619895 4 Cl s
102 -1.983072 4 Cl s 103 1.659188 4 Cl s
49 -1.441608 2 C s 22 1.165715 1 S s
84 1.144162 3 Cl s 119 -0.912787 4 Cl s
66 -0.653314 3 Cl s 52 0.573475 2 C pz
Vector 130 Occ=0.000000D+00 E= 1.768136D+01
MO Center= -1.7D+00, -5.1D-01, 7.1D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.095683 1 S py 8 -0.965165 1 S py
14 -0.756708 1 S py 10 -0.704081 1 S px
49 0.663971 2 C s 7 0.620252 1 S px
13 0.484637 1 S px 17 0.484525 1 S py
12 -0.445907 1 S pz 9 0.392792 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781075D+01
MO Center= -1.7D+00, -5.0D-01, 7.7D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.479499 2 C s 12 1.314545 1 S pz
9 -1.147729 1 S pz 15 -0.965092 1 S pz
18 0.885093 1 S pz 84 -0.626431 3 Cl s
22 -0.550587 1 S s 6 -0.499780 1 S s
119 -0.478568 4 Cl s 134 0.391224 5 H s
Vector 132 Occ=0.000000D+00 E= 1.793885D+01
MO Center= -1.7D+00, -5.0D-01, 7.2D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.171935 1 S px 7 -1.012834 1 S px
13 -0.924126 1 S px 16 0.902868 1 S px
6 0.804135 1 S s 11 0.777814 1 S py
45 -0.750626 2 C s 8 -0.672164 1 S py
17 0.624815 1 S py 14 -0.616290 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364381D+01
MO Center= -1.9D-01, 6.5D-01, 4.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183496 2 C s 36 2.027261 2 C s
49 1.774992 2 C s 45 -0.925574 2 C s
22 -0.792276 1 S s 41 0.600774 2 C s
84 -0.511812 3 Cl s 119 -0.469418 4 Cl s
51 -0.402991 2 C py 23 -0.239640 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611731D+01
MO Center= 8.3D-01, 9.0D-02, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.907091 3 Cl py 70 1.887489 3 Cl py
109 -1.591897 4 Cl pz 106 -1.575157 4 Cl pz
74 -1.341406 3 Cl pz 76 -1.339163 3 Cl py
71 -1.327467 3 Cl pz 108 -1.272725 4 Cl py
105 -1.259495 4 Cl py 72 -1.182219 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616453D+01
MO Center= 8.7D-01, 3.8D-02, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.658542 4 Cl py 105 2.632005 4 Cl py
73 2.091751 3 Cl py 70 2.071143 3 Cl py
111 -1.871097 4 Cl py 76 -1.473580 3 Cl py
114 0.980887 4 Cl py 79 0.774038 3 Cl py
49 0.577348 2 C s 109 0.523713 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621233D+01
MO Center= 8.7D-01, 4.2D-02, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.934244 4 Cl px 104 -1.915775 4 Cl px
73 1.853819 3 Cl py 70 1.836417 3 Cl py
108 -1.505019 4 Cl py 105 -1.490682 4 Cl py
110 1.366611 4 Cl px 76 -1.311426 3 Cl py
109 1.184038 4 Cl pz 106 1.172694 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623715D+01
MO Center= 8.2D-01, 1.2D-01, -5.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.586694 3 Cl px 69 2.562937 3 Cl px
75 -1.832268 3 Cl px 107 1.714993 4 Cl px
104 1.698968 4 Cl px 110 -1.212554 4 Cl px
74 1.037921 3 Cl pz 71 1.028506 3 Cl pz
78 0.979507 3 Cl px 109 -0.874368 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.696801D+01
MO Center= 8.7D-01, 4.3D-02, 4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.992732 4 Cl pz 109 1.997557 4 Cl pz
104 1.952114 4 Cl px 107 1.956901 4 Cl px
112 -1.502588 4 Cl pz 110 -1.470562 4 Cl px
71 1.403762 3 Cl pz 74 1.406658 3 Cl pz
69 -1.386600 3 Cl px 72 -1.389675 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.720711D+01
MO Center= 7.9D-01, 1.2D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.667723 3 Cl pz 74 2.668562 3 Cl pz
77 -2.037465 3 Cl pz 106 -1.798332 4 Cl pz
109 -1.799402 4 Cl pz 80 1.364595 3 Cl pz
112 1.367612 4 Cl pz 69 -1.130996 3 Cl px
72 -1.131253 3 Cl px 45 -1.044173 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895625D+02
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880565 1 S s 1 -1.538774 1 S s
3 -1.364861 1 S s 4 0.910819 1 S s
49 -0.710712 2 C s 5 -0.419615 1 S s
84 0.319916 3 Cl s 6 0.273123 1 S s
119 0.251364 4 Cl s 51 0.192907 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162195D+02
MO Center= 7.6D-01, 1.8D-01, -1.3D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.847252 3 Cl s 63 -1.485533 3 Cl s
65 -1.400600 3 Cl s 66 0.956341 3 Cl s
99 -0.516322 4 Cl s 67 -0.448820 3 Cl s
98 0.415249 4 Cl s 100 0.391196 4 Cl s
68 0.374813 3 Cl s 84 -0.281122 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162296D+02
MO Center= 9.3D-01, -3.5D-02, 1.2D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.847196 4 Cl s 98 -1.485521 4 Cl s
100 -1.400344 4 Cl s 101 0.956001 4 Cl s
64 0.516409 3 Cl s 102 -0.450375 4 Cl s
63 -0.415267 3 Cl s 49 -0.401879 2 C s
65 -0.391776 3 Cl s 103 0.384059 4 Cl s
center of mass
--------------
x = 0.02511405 y = -0.07288530 z = -0.01967136
moments of inertia (a.u.)
------------------
609.040653579263 -109.559437190315 -19.443409630281
-109.559437190315 1065.947685152354 45.037277600560
-19.443409630281 45.037277600560 567.870584729869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.144602 0.752525 0.752525 -1.649651
1 0 1 0 -0.418869 2.419424 2.419424 -5.257716
1 0 0 1 -0.393835 0.879612 0.879612 -2.153059
2 2 0 0 -42.364152 -150.395173 -150.395173 258.426195
2 1 1 0 0.029373 -28.666711 -28.666711 57.362795
2 1 0 1 0.273450 -6.186240 -6.186240 12.645931
2 0 2 0 -40.073282 -34.899045 -34.899045 29.724808
2 0 1 1 1.284579 10.514116 10.514116 -19.743652
2 0 0 2 -41.489865 -156.568130 -156.568130 271.646396
Line search:
step= 1.00 grad=-6.8D-04 hess= 4.2D-04 energy= -1357.278039 mode=downhill
new step= 0.81 predicted energy= -1357.278054
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 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.67203867 -0.50701887 0.07217369
2 C 6.0000 -0.18663403 0.65502236 0.04391159
3 Cl 17.0000 0.74304700 0.19064904 -1.52304439
4 Cl 17.0000 0.93574144 -0.05346090 1.44132918
5 H 1.0000 -1.60037749 -0.98732514 -1.17234427
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 245.0080625909
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.7638645689 -5.3617091597 -2.1604375356
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 357.4
Time prior to 1st pass: 357.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2780253698 -1.60D+03 2.73D-04 6.37D-05 358.8
d= 0,ls=0.0,diis 2 -1357.2780395109 -1.41D-05 6.36D-05 1.01D-05 360.1
d= 0,ls=0.0,diis 3 -1357.2780401298 -6.19D-07 2.95D-05 9.72D-06 361.5
d= 0,ls=0.0,diis 4 -1357.2780415294 -1.40D-06 1.22D-05 4.06D-07 362.8
d= 0,ls=0.0,diis 5 -1357.2780416145 -8.52D-08 8.01D-06 4.51D-08 364.2
Total DFT energy = -1357.278041614511
One electron energy = -2372.670419561804
Coulomb energy = 858.425063469314
Exchange-Corr. energy = -88.040748112969
Nuclear repulsion energy = 245.008062590948
Numeric. integr. density = 58.000004094722
Total iterative time = 6.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024884D+02
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024731D+02
MO Center= 9.4D-01, -5.3D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972620D+01
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046435D+01
MO Center= -1.9D-01, 6.5D-01, 4.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564137 2 C s 37 0.464430 2 C s
49 0.028470 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630257D+00
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616104 3 Cl s 65 0.496343 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050256 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.614940D+00
MO Center= 9.4D-01, -5.3D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616128 4 Cl s 100 0.496343 4 Cl s
99 -0.327302 4 Cl s 98 -0.121985 4 Cl s
102 0.050178 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092026D+00
MO Center= -1.7D+00, -5.1D-01, 7.1D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598048 1 S s 3 0.515947 1 S s
2 -0.320410 1 S s 1 -0.119722 1 S s
5 0.046653 1 S s 49 0.042356 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354569D+00
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.043668 3 Cl pz 69 -0.604344 3 Cl px
74 0.282913 3 Cl pz 70 0.280674 3 Cl py
72 -0.163822 3 Cl px 73 0.076081 3 Cl py
77 0.038943 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349179D+00
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.075765 3 Cl px 71 0.613766 3 Cl pz
72 0.291496 3 Cl px 74 0.166311 3 Cl pz
75 0.038885 3 Cl px 70 0.034087 3 Cl py
Vector 10 Occ=2.000000D+00 E=-7.348943D+00
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.206295 3 Cl py 73 0.326859 3 Cl py
71 -0.260485 3 Cl pz 69 0.110401 3 Cl px
74 -0.070583 3 Cl pz 76 0.043576 3 Cl py
72 0.029917 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.339047D+00
MO Center= 9.4D-01, -5.4D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.911394 4 Cl pz 104 0.719671 4 Cl px
105 -0.429823 4 Cl py 109 0.247051 4 Cl pz
107 0.195080 4 Cl px 108 -0.116509 4 Cl py
112 0.033989 4 Cl pz 110 0.026835 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.333964D+00
MO Center= 9.4D-01, -5.3D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.958488 4 Cl px 106 -0.783123 4 Cl pz
107 0.259718 4 Cl px 109 -0.212201 4 Cl pz
105 -0.055701 4 Cl py 110 0.034683 4 Cl px
112 -0.028343 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333659D+00
MO Center= 9.4D-01, -5.3D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.160645 4 Cl py 108 0.314490 4 Cl py
104 0.312851 4 Cl px 106 0.300339 4 Cl pz
107 0.084773 4 Cl px 109 0.081382 4 Cl pz
111 0.041941 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013458D+00
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.480387 1 S pz 11 0.428460 1 S py
10 0.296319 1 S px 9 0.256935 1 S pz
8 0.229161 1 S py 7 0.158494 1 S px
15 0.037824 1 S pz 14 0.033992 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010933D+00
MO Center= -1.7D+00, -5.1D-01, 7.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.495870 1 S px 12 -0.471249 1 S pz
7 0.265435 1 S px 9 -0.252254 1 S pz
11 0.185269 1 S py 8 0.099177 1 S py
13 0.038850 1 S px 15 -0.036437 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007399D+00
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.533495 1 S py 10 -0.410694 1 S px
8 0.285810 1 S py 12 -0.222458 1 S pz
7 -0.220024 1 S px 9 -0.119183 1 S pz
14 0.039836 1 S py 13 -0.030810 1 S px
Vector 17 Occ=2.000000D+00 E=-7.770925D-01
MO Center= 3.8D-01, 1.5D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.410662 3 Cl s 68 0.377175 3 Cl s
49 -0.296193 2 C s 102 0.283076 4 Cl s
66 -0.278709 3 Cl s 103 0.263064 4 Cl s
41 0.227117 2 C s 101 -0.193069 4 Cl s
5 0.156416 1 S s 22 0.142558 1 S s
Vector 18 Occ=2.000000D+00 E=-7.102954D-01
MO Center= 7.8D-01, 7.4D-02, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.487582 4 Cl s 103 0.443749 4 Cl s
67 -0.385569 3 Cl s 68 -0.351038 3 Cl s
101 -0.326978 4 Cl s 66 0.257724 3 Cl s
100 -0.162627 4 Cl s 65 0.128200 3 Cl s
99 0.082617 4 Cl s 49 -0.070284 2 C s
Vector 19 Occ=2.000000D+00 E=-6.506490D-01
MO Center= -1.1D+00, -3.6D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552905 1 S s 6 0.358341 1 S s
4 -0.317351 1 S s 67 -0.191426 3 Cl s
102 -0.187814 4 Cl s 68 -0.181409 3 Cl s
103 -0.176263 4 Cl s 3 -0.171914 1 S s
49 -0.153910 2 C s 66 0.126977 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.676175D-01
MO Center= -2.0D-01, 7.5D-03, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.387008 2 C s 45 0.346527 2 C s
49 -0.231735 2 C s 5 -0.207723 1 S s
103 -0.205311 4 Cl s 68 -0.202300 3 Cl s
102 -0.188989 4 Cl s 67 -0.177644 3 Cl s
6 -0.155321 1 S s 80 0.139336 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.234792D-01
MO Center= -6.5D-01, -1.8D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.268067 1 S pz 80 -0.206783 3 Cl pz
134 -0.179860 5 H s 6 0.172446 1 S s
15 0.148787 1 S pz 5 0.147758 1 S s
68 0.141371 3 Cl s 78 0.137669 3 Cl px
17 0.135736 1 S py 71 0.135360 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.803781D-01
MO Center= 2.4D-01, 6.4D-02, 2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.264271 4 Cl pz 78 0.247764 3 Cl px
106 0.171555 4 Cl pz 17 -0.164019 1 S py
69 -0.154955 3 Cl px 42 0.151743 2 C px
81 0.143297 3 Cl px 118 -0.139103 4 Cl pz
44 0.137998 2 C pz 114 0.136323 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.584881D-01
MO Center= -8.0D-02, 5.0D-02, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.336308 3 Cl py 49 -0.279167 2 C s
6 0.209046 1 S s 16 -0.209226 1 S px
70 -0.208735 3 Cl py 82 0.204464 3 Cl py
22 0.170757 1 S s 76 0.155560 3 Cl py
5 0.141227 1 S s 113 0.139155 4 Cl px
Vector 24 Occ=2.000000D+00 E=-2.440499D-01
MO Center= 1.3D-01, -8.9D-03, 3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.280184 3 Cl pz 114 -0.261025 4 Cl py
18 0.181937 1 S pz 6 0.180836 1 S s
71 -0.177045 3 Cl pz 83 0.167294 3 Cl pz
105 0.161937 4 Cl py 113 0.160172 4 Cl px
117 -0.158226 4 Cl py 77 0.132800 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.003796D-01
MO Center= 4.4D-01, -4.2D-02, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.330563 4 Cl px 79 -0.262770 3 Cl py
116 0.228447 4 Cl px 114 0.220782 4 Cl py
17 0.209723 1 S py 104 -0.205284 4 Cl px
82 -0.183466 3 Cl py 70 0.159994 3 Cl py
110 0.155096 4 Cl px 117 0.155472 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.860465D-01
MO Center= 1.5D-01, -3.0D-02, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.325774 3 Cl px 114 -0.251555 4 Cl py
79 0.238164 3 Cl py 81 0.234186 3 Cl px
69 -0.200711 3 Cl px 18 -0.182327 1 S pz
82 0.180398 3 Cl py 117 -0.175361 4 Cl py
105 0.153307 4 Cl py 16 0.151853 1 S px
Vector 27 Occ=2.000000D+00 E=-1.747153D-01
MO Center= 7.6D-01, 6.3D-02, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.376222 4 Cl pz 80 0.279096 3 Cl pz
118 0.270232 4 Cl pz 78 0.253520 3 Cl px
106 -0.229917 4 Cl pz 83 0.204500 3 Cl pz
81 0.199339 3 Cl px 113 -0.190584 4 Cl px
112 0.173355 4 Cl pz 71 -0.168659 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.395792D-01
MO Center= -8.5D-01, -2.5D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.382721 1 S px 17 -0.256420 1 S py
19 0.240876 1 S px 114 0.214510 4 Cl py
13 0.184799 1 S px 113 0.185222 4 Cl px
20 -0.180692 1 S py 117 0.171033 4 Cl py
116 0.149631 4 Cl px 79 0.147309 3 Cl py
Vector 29 Occ=2.000000D+00 E=-7.512252D-02
MO Center= -2.9D-01, 3.4D-01, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626026 2 C s 45 0.397644 2 C s
17 -0.281862 1 S py 47 0.275926 2 C py
22 -0.267381 1 S s 41 0.268712 2 C s
43 0.242623 2 C py 20 -0.210587 1 S py
119 -0.189760 4 Cl s 114 -0.188601 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.256890D-01
MO Center= -2.4D+00, -1.7D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.695655 1 S s 49 -4.723483 2 C s
136 -4.675562 5 H s 84 2.101698 3 Cl s
25 -1.697872 1 S pz 23 1.210509 1 S px
51 1.126461 2 C py 52 0.657711 2 C pz
85 -0.604670 3 Cl px 119 0.595485 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.585946D-01
MO Center= -1.0D+00, 3.8D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.693012 2 C s 22 -4.965336 1 S s
84 -3.418815 3 Cl s 51 -2.721347 2 C py
119 -2.144026 4 Cl s 23 -1.902523 1 S px
24 -1.461132 1 S py 87 -1.089392 3 Cl pz
85 0.627833 3 Cl px 136 -0.612326 5 H s
Vector 32 Occ=0.000000D+00 E= 1.592566D-01
MO Center= -7.1D-01, -6.0D-01, -1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.361931 2 C s 84 -5.165042 3 Cl s
87 -2.160301 3 Cl pz 119 -2.059836 4 Cl s
136 1.646888 5 H s 50 1.575348 2 C px
51 -1.579591 2 C py 23 1.498521 1 S px
85 1.391981 3 Cl px 52 -1.278276 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.669663D-01
MO Center= 8.1D-01, -2.6D-01, 2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.216625 1 S s 49 -2.139478 2 C s
119 -1.427429 4 Cl s 122 1.376435 4 Cl pz
84 1.343865 3 Cl s 50 1.217297 2 C px
120 1.078021 4 Cl px 136 -1.054739 5 H s
51 0.923112 2 C py 52 0.811235 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.752691D-01
MO Center= -7.1D-01, 1.7D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.092212 2 C s 22 -5.185228 1 S s
119 -4.405214 4 Cl s 51 -2.506682 2 C py
136 2.077461 5 H s 122 1.470112 4 Cl pz
84 -1.376587 3 Cl s 52 1.254930 2 C pz
120 1.224161 4 Cl px 19 -0.923054 1 S px
Vector 35 Occ=0.000000D+00 E= 1.852242D-01
MO Center= -1.5D+00, -1.1D+00, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.824764 1 S py 25 -1.286581 1 S pz
119 -1.203947 4 Cl s 52 1.124580 2 C pz
50 0.999823 2 C px 20 -0.899851 1 S py
22 0.777197 1 S s 21 0.551233 1 S pz
85 -0.524844 3 Cl px 122 0.500064 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.004270D-01
MO Center= -8.1D-01, 8.2D-02, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.723241 2 C s 22 -6.950806 1 S s
84 -4.413925 3 Cl s 136 3.675617 5 H s
25 3.219561 1 S pz 51 -3.141481 2 C py
119 -3.109203 4 Cl s 52 -1.318134 2 C pz
24 1.254097 1 S py 87 -1.245433 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.199987D-01
MO Center= 5.1D-01, -3.7D-02, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.479185 2 C s 22 -3.809501 1 S s
119 -2.537058 4 Cl s 84 -2.511524 3 Cl s
51 -2.293833 2 C py 23 -1.768405 1 S px
85 1.279467 3 Cl px 120 1.011879 4 Cl px
86 -0.689868 3 Cl py 87 -0.608098 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 2.239472D-01
MO Center= 4.5D-01, 5.8D-03, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.369022 2 C s 22 -1.843168 1 S s
86 1.132083 3 Cl py 51 -1.092784 2 C py
121 1.028415 4 Cl py 24 -0.977351 1 S py
135 0.837066 5 H s 87 -0.686917 3 Cl pz
117 -0.612554 4 Cl py 119 -0.603431 4 Cl s
Vector 39 Occ=0.000000D+00 E= 2.294236D-01
MO Center= 4.8D-01, 1.8D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.936855 5 H s 121 1.524599 4 Cl py
49 -1.212448 2 C s 87 0.967214 3 Cl pz
22 -0.898293 1 S s 23 0.810312 1 S px
135 -0.645935 5 H s 24 0.616226 1 S py
25 0.619245 1 S pz 117 -0.616311 4 Cl py
Vector 40 Occ=0.000000D+00 E= 2.385505D-01
MO Center= -7.6D-02, 3.4D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.402861 2 C s 22 -6.989303 1 S s
84 -5.884401 3 Cl s 51 -4.248545 2 C py
119 -3.800994 4 Cl s 136 3.082173 5 H s
122 1.998646 4 Cl pz 52 -1.827987 2 C pz
23 -1.563289 1 S px 25 1.450136 1 S pz
Vector 41 Occ=0.000000D+00 E= 2.487411D-01
MO Center= -6.4D-01, 2.8D-01, -6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.391953 1 S s 136 -4.166320 5 H s
50 2.970466 2 C px 25 -2.449428 1 S pz
86 -1.483062 3 Cl py 20 1.213616 1 S py
23 -1.205316 1 S px 51 1.190881 2 C py
19 1.166369 1 S px 120 -1.080084 4 Cl px
Vector 42 Occ=0.000000D+00 E= 2.525681D-01
MO Center= 8.8D-01, 1.9D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.711341 1 S pz 85 -1.641582 3 Cl px
120 1.610411 4 Cl px 84 -1.100561 3 Cl s
122 -1.089015 4 Cl pz 50 0.910940 2 C px
136 0.714916 5 H s 116 -0.659726 4 Cl px
81 0.626274 3 Cl px 87 -0.586200 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.539189D-01
MO Center= 4.1D-01, 2.9D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.250442 5 H s 25 1.800694 1 S pz
24 1.700756 1 S py 119 -1.691680 4 Cl s
50 1.682268 2 C px 49 -1.658866 2 C s
84 -1.358883 3 Cl s 87 1.189906 3 Cl pz
23 1.093573 1 S px 83 -0.902034 3 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.697697D-01
MO Center= -8.1D-01, 1.4D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.264195 2 C s 22 -6.614906 1 S s
119 -3.631581 4 Cl s 52 3.097422 2 C pz
136 1.979124 5 H s 23 -1.845750 1 S px
121 -1.482898 4 Cl py 6 1.167959 1 S s
51 -1.021391 2 C py 135 -0.891548 5 H s
Vector 45 Occ=0.000000D+00 E= 2.816489D-01
MO Center= -6.8D-01, 5.2D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.718346 1 S s 119 -4.928591 4 Cl s
52 4.340725 2 C pz 50 4.045462 2 C px
49 -2.439859 2 C s 136 -2.356793 5 H s
25 -1.887090 1 S pz 23 1.706719 1 S px
24 1.673164 1 S py 85 -1.365992 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.891346D-01
MO Center= -3.0D-01, 3.6D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.128406 3 Cl s 49 5.910406 2 C s
50 4.488039 2 C px 52 -2.927651 2 C pz
119 -2.349719 4 Cl s 24 1.913190 1 S py
136 1.662699 5 H s 25 1.503959 1 S pz
86 -1.402077 3 Cl py 87 -1.303503 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.980403D-01
MO Center= -5.3D-01, -1.2D-01, -8.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.784682 1 S s 84 -2.526334 3 Cl s
135 -2.360966 5 H s 21 -1.627524 1 S pz
52 -1.501861 2 C pz 121 1.382774 4 Cl py
119 1.178005 4 Cl s 49 -1.148715 2 C s
23 1.066595 1 S px 51 -0.998921 2 C py
Vector 48 Occ=0.000000D+00 E= 3.252186D-01
MO Center= 5.8D-01, 6.8D-04, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.611296 2 C s 84 -8.476583 3 Cl s
119 -7.797415 4 Cl s 22 5.100167 1 S s
50 4.056337 2 C px 87 -2.480005 3 Cl pz
122 2.098305 4 Cl pz 120 1.797293 4 Cl px
23 1.579069 1 S px 85 1.563654 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.491179D-01
MO Center= 3.7D-01, 7.3D-02, -6.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 10.255365 4 Cl s 49 -8.712415 2 C s
84 -4.019936 3 Cl s 52 -3.586380 2 C pz
51 2.783236 2 C py 122 -2.696642 4 Cl pz
120 -1.955725 4 Cl px 22 1.637305 1 S s
87 -1.461157 3 Cl pz 135 1.275887 5 H s
Vector 50 Occ=0.000000D+00 E= 3.834070D-01
MO Center= -7.8D-01, 9.0D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.585963 2 C s 22 -16.571560 1 S s
84 -15.853263 3 Cl s 51 -8.838902 2 C py
119 -8.731345 4 Cl s 136 3.573272 5 H s
87 -3.399761 3 Cl pz 52 -3.101869 2 C pz
23 -2.617153 1 S px 85 2.293999 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.753235D-01
MO Center= -1.9D+00, -5.5D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.573532 2 C s 22 -5.537213 1 S s
84 -3.947876 3 Cl s 25 2.970549 1 S pz
21 -2.562566 1 S pz 51 -1.987262 2 C py
136 1.958779 5 H s 23 -1.399090 1 S px
119 -1.376453 4 Cl s 52 -1.227440 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.876832D-01
MO Center= -1.7D+00, -6.8D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.456469 1 S s 49 -3.012640 2 C s
19 2.516054 1 S px 20 1.671666 1 S py
136 -1.634615 5 H s 84 1.346117 3 Cl s
25 -1.335514 1 S pz 50 1.266444 2 C px
135 -1.032042 5 H s 51 0.945158 2 C py
Vector 53 Occ=0.000000D+00 E= 4.958378D-01
MO Center= -1.6D+00, -6.4D-01, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.086744 2 C s 22 -3.266101 1 S s
84 -2.555245 3 Cl s 20 -2.317942 1 S py
51 -1.551728 2 C py 23 -1.488513 1 S px
24 1.289312 1 S py 119 -1.237295 4 Cl s
19 1.107967 1 S px 17 0.826422 1 S py
Vector 54 Occ=0.000000D+00 E= 5.274661D-01
MO Center= -5.0D-01, -2.8D-01, -4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.478342 4 Cl s 49 -2.096792 2 C s
135 1.226966 5 H s 122 -0.878169 4 Cl pz
51 0.835665 2 C py 120 -0.672779 4 Cl px
19 0.648676 1 S px 52 -0.539976 2 C pz
50 -0.502255 2 C px 87 -0.480798 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.551862D-01
MO Center= -6.8D-01, -3.0D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.947375 2 C s 119 -1.895539 4 Cl s
22 -1.152341 1 S s 52 0.971890 2 C pz
84 0.923628 3 Cl s 21 0.848601 1 S pz
83 -0.810524 3 Cl pz 135 0.716062 5 H s
87 0.655482 3 Cl pz 120 0.593115 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.776199D-01
MO Center= -3.8D-01, -3.1D-01, -4.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.630981 5 H s 21 1.590599 1 S pz
20 1.150402 1 S py 83 -1.095414 3 Cl pz
136 -1.049498 5 H s 119 1.030105 4 Cl s
81 1.003236 3 Cl px 45 0.838057 2 C s
52 -0.751547 2 C pz 6 -0.721639 1 S s
Vector 57 Occ=0.000000D+00 E= 5.948289D-01
MO Center= 2.2D-01, -1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.591664 2 C s 119 -1.306346 4 Cl s
118 -1.071818 4 Cl pz 45 -1.042893 2 C s
84 -0.978193 3 Cl s 122 0.893707 4 Cl pz
116 -0.815139 4 Cl px 50 0.619127 2 C px
117 0.577539 4 Cl py 82 0.569669 3 Cl py
Vector 58 Occ=0.000000D+00 E= 5.974195D-01
MO Center= 2.6D-01, 1.7D-03, 2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.347872 4 Cl s 49 -1.518801 2 C s
52 -1.492479 2 C pz 118 -1.494357 4 Cl pz
22 -1.166708 1 S s 83 -1.063473 3 Cl pz
50 -0.810895 2 C px 116 -0.722837 4 Cl px
135 0.631247 5 H s 136 0.607686 5 H s
Vector 59 Occ=0.000000D+00 E= 6.076213D-01
MO Center= -3.2D-01, -2.1D-01, -4.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.784110 2 C s 84 -4.038177 3 Cl s
119 -3.722700 4 Cl s 22 -2.921214 1 S s
51 -2.658019 2 C py 135 -2.490000 5 H s
136 2.297730 5 H s 21 -1.765457 1 S pz
20 -1.426613 1 S py 25 1.381746 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.363093D-01
MO Center= 6.4D-01, 2.0D-01, 3.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.093054 2 C px 46 1.015152 2 C px
117 0.944601 4 Cl py 118 0.885534 4 Cl pz
82 0.755478 3 Cl py 122 -0.569659 4 Cl pz
114 -0.552476 4 Cl py 83 -0.545647 3 Cl pz
81 -0.536719 3 Cl px 119 0.527076 4 Cl s
Vector 61 Occ=0.000000D+00 E= 6.449623D-01
MO Center= 9.1D-01, 2.5D-02, -7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.423008 2 C s 22 3.219149 1 S s
136 -2.017507 5 H s 84 1.573827 3 Cl s
51 1.464835 2 C py 81 1.294020 3 Cl px
85 -1.280524 3 Cl px 83 1.182999 3 Cl pz
82 1.132655 3 Cl py 117 1.067509 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.534917D-01
MO Center= 5.6D-01, 1.3D-01, -5.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.906522 2 C s 119 -2.300673 4 Cl s
51 -1.504391 2 C py 84 -1.362321 3 Cl s
82 -1.217200 3 Cl py 45 -1.121104 2 C s
117 1.068217 4 Cl py 86 0.975138 3 Cl py
22 -0.899192 1 S s 121 -0.858350 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.569132D-01
MO Center= 1.0D+00, -3.0D-02, 8.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.795638 4 Cl px 120 -1.365461 4 Cl px
85 0.983242 3 Cl px 81 -0.956296 3 Cl px
49 0.874115 2 C s 118 -0.857536 4 Cl pz
84 -0.762942 3 Cl s 122 0.753091 4 Cl pz
113 -0.728654 4 Cl px 25 -0.465579 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.653462D-01
MO Center= 5.2D-01, 3.2D-02, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.547783 2 C s 22 -1.974142 1 S s
136 1.601722 5 H s 84 -1.441857 3 Cl s
45 1.409201 2 C s 119 -1.252320 4 Cl s
82 -1.187951 3 Cl py 83 -1.073846 3 Cl pz
86 0.843207 3 Cl py 118 0.787749 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.727344D-01
MO Center= 3.4D-01, 9.1D-02, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.558592 2 C s 46 1.222731 2 C px
117 -0.994291 4 Cl py 50 -0.853269 2 C px
81 0.757924 3 Cl px 119 -0.742609 4 Cl s
135 -0.691108 5 H s 121 0.668105 4 Cl py
24 -0.652113 1 S py 51 -0.629362 2 C py
Vector 66 Occ=0.000000D+00 E= 6.945509D-01
MO Center= 3.0D-01, 1.1D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.471546 2 C pz 119 -1.193666 4 Cl s
22 1.148970 1 S s 49 0.828505 2 C s
83 0.688056 3 Cl pz 52 -0.641734 2 C pz
116 0.574027 4 Cl px 117 -0.559510 4 Cl py
118 0.512739 4 Cl pz 135 -0.459719 5 H s
Vector 67 Occ=0.000000D+00 E= 7.222990D-01
MO Center= 2.4D-01, -2.8D-02, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.328050 2 C s 22 -2.664202 1 S s
119 -2.320068 4 Cl s 84 -1.898600 3 Cl s
136 1.814804 5 H s 135 -1.708233 5 H s
51 -1.379623 2 C py 20 -1.175192 1 S py
21 -1.175828 1 S pz 25 1.086662 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.392077D-01
MO Center= 6.3D-01, -4.1D-03, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.054666 2 C s 22 -1.699539 1 S s
84 -1.453194 3 Cl s 136 1.019863 5 H s
21 -0.810388 1 S pz 48 -0.682427 2 C pz
25 0.580944 1 S pz 51 -0.561065 2 C py
135 -0.542855 5 H s 132 0.505673 4 Cl d 2
Vector 69 Occ=0.000000D+00 E= 7.487121D-01
MO Center= 1.5D-01, 5.8D-02, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.403017 4 Cl s 49 3.197870 2 C s
22 1.987505 1 S s 84 -1.156975 3 Cl s
48 1.129286 2 C pz 50 1.018956 2 C px
6 -0.920425 1 S s 118 0.878709 4 Cl pz
51 -0.805499 2 C py 136 -0.784347 5 H s
Vector 70 Occ=0.000000D+00 E= 7.651907D-01
MO Center= 3.0D-01, 6.7D-02, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.073573 3 Cl s 49 -2.090225 2 C s
22 -1.660844 1 S s 48 1.085932 2 C pz
83 0.844636 3 Cl pz 46 -0.790201 2 C px
19 -0.781077 1 S px 6 0.740634 1 S s
87 0.731181 3 Cl pz 136 0.715846 5 H s
Vector 71 Occ=0.000000D+00 E= 7.991619D-01
MO Center= -9.1D-01, -2.0D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.188009 3 Cl s 49 3.051819 2 C s
6 -2.251926 1 S s 22 1.298346 1 S s
50 1.157299 2 C px 135 1.158267 5 H s
5 0.886387 1 S s 87 -0.814482 3 Cl pz
46 -0.752375 2 C px 51 -0.750806 2 C py
Vector 72 Occ=0.000000D+00 E= 8.604728D-01
MO Center= -4.6D-02, -7.6D-02, 4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.193372 1 S s 48 1.020458 2 C pz
84 0.911909 3 Cl s 119 -0.878228 4 Cl s
21 -0.819486 1 S pz 83 0.811256 3 Cl pz
6 -0.669351 1 S s 117 -0.621297 4 Cl py
85 -0.615043 3 Cl px 118 0.597731 4 Cl pz
Vector 73 Occ=0.000000D+00 E= 8.795774D-01
MO Center= 4.1D-01, 2.3D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.857489 2 C s 119 -3.209271 4 Cl s
22 -2.048695 1 S s 84 -1.085393 3 Cl s
51 -0.948199 2 C py 122 0.873252 4 Cl pz
47 -0.862741 2 C py 116 0.858552 4 Cl px
46 0.753402 2 C px 48 0.668783 2 C pz
Vector 74 Occ=0.000000D+00 E= 8.841500D-01
MO Center= -1.1D-01, 3.9D-01, -6.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.248334 2 C s 84 -4.198707 3 Cl s
22 -4.068064 1 S s 119 -2.703513 4 Cl s
51 -1.577737 2 C py 46 1.534556 2 C px
136 1.427708 5 H s 47 -1.018654 2 C py
6 0.907147 1 S s 87 -0.884608 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.092755D-01
MO Center= -2.2D-01, 3.9D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.716978 2 C s 22 -5.064835 1 S s
84 -4.590361 3 Cl s 119 -2.499493 4 Cl s
51 -2.091449 2 C py 47 -1.628689 2 C py
6 -1.363841 1 S s 23 -1.174984 1 S px
87 -1.154366 3 Cl pz 135 1.056128 5 H s
Vector 76 Occ=0.000000D+00 E= 9.505858D-01
MO Center= 2.9D-01, 2.9D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.455895 2 C s 119 -4.377155 4 Cl s
84 -3.530693 3 Cl s 6 -2.658064 1 S s
50 2.268248 2 C px 46 -1.766076 2 C px
51 -1.366039 2 C py 45 1.106448 2 C s
24 0.900789 1 S py 20 -0.874961 1 S py
Vector 77 Occ=0.000000D+00 E= 9.572052D-01
MO Center= -1.2D+00, -3.2D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.687799 2 C s 119 -2.131119 4 Cl s
6 -1.396954 1 S s 84 -1.337907 3 Cl s
134 1.206321 5 H s 51 -1.006091 2 C py
50 0.915922 2 C px 25 -0.898548 1 S pz
21 0.843829 1 S pz 46 -0.842964 2 C px
Vector 78 Occ=0.000000D+00 E= 9.735970D-01
MO Center= 1.2D-01, 4.1D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.951979 3 Cl s 49 -4.072100 2 C s
52 2.523874 2 C pz 22 1.757767 1 S s
48 -1.556290 2 C pz 68 -1.390729 3 Cl s
136 -1.258922 5 H s 25 -0.985223 1 S pz
119 -0.980571 4 Cl s 103 0.890595 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.035895D+00
MO Center= -1.2D+00, -5.2D-02, -1.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.958279 2 C s 84 -6.381959 3 Cl s
22 -6.161853 1 S s 119 -5.477102 4 Cl s
6 -4.916647 1 S s 51 -4.777237 2 C py
5 2.119562 1 S s 19 -1.713188 1 S px
122 1.309303 4 Cl pz 87 -1.273526 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.043642D+00
MO Center= -1.4D+00, -7.3D-01, -6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.457980 2 C s 119 -1.025193 4 Cl s
141 0.969646 5 H py 48 -0.803460 2 C pz
140 -0.632263 5 H px 52 0.575182 2 C pz
6 -0.498209 1 S s 32 0.483149 1 S d -1
68 -0.467020 3 Cl s 33 -0.433723 1 S d 0
Vector 81 Occ=0.000000D+00 E= 1.078847D+00
MO Center= -1.2D+00, -5.3D-01, -7.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.053170 2 C s 84 -3.628358 3 Cl s
6 -2.469946 1 S s 19 -1.268141 1 S px
22 -1.257127 1 S s 5 1.083057 1 S s
135 1.037370 5 H s 52 -0.987679 2 C pz
51 -0.974613 2 C py 87 -0.974304 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.184267D+00
MO Center= -6.7D-02, 6.1D-02, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.331590 2 C s 22 -5.024596 1 S s
45 -3.439700 2 C s 6 2.108961 1 S s
23 -1.757782 1 S px 51 -1.715300 2 C py
41 1.667255 2 C s 102 1.241421 4 Cl s
47 1.119601 2 C py 84 -1.086205 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.255396D+00
MO Center= -1.3D-01, 2.9D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.579805 2 C s 22 -2.196534 1 S s
84 -1.919510 3 Cl s 47 -1.014381 2 C py
62 -0.917118 2 C d 2 51 -0.898966 2 C py
103 -0.821280 4 Cl s 45 -0.726523 2 C s
52 -0.560974 2 C pz 23 -0.532291 1 S px
Vector 84 Occ=0.000000D+00 E= 1.267284D+00
MO Center= 7.9D-02, 4.5D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.078423 1 S s 60 0.994772 2 C d 0
49 -0.734358 2 C s 46 -0.528988 2 C px
62 -0.510070 2 C d 2 50 0.446990 2 C px
58 0.439299 2 C d -2 130 0.430085 4 Cl d 0
6 0.399160 1 S s 95 0.373096 3 Cl d 0
Vector 85 Occ=0.000000D+00 E= 1.292172D+00
MO Center= 9.9D-02, 1.7D-01, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.576616 3 Cl s 49 2.396239 2 C s
68 1.339727 3 Cl s 103 -1.254782 4 Cl s
102 1.240412 4 Cl s 67 -1.211936 3 Cl s
119 1.042714 4 Cl s 87 -0.994572 3 Cl pz
59 0.788573 2 C d -1 22 -0.732688 1 S s
Vector 86 Occ=0.000000D+00 E= 1.316780D+00
MO Center= -6.4D-02, 1.7D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.891007 4 Cl s 49 -1.525746 2 C s
68 1.476924 3 Cl s 67 -1.363558 3 Cl s
84 -1.288109 3 Cl s 103 -1.236972 4 Cl s
102 0.965907 4 Cl s 52 -0.726319 2 C pz
45 0.684531 2 C s 61 0.681815 2 C d 1
Vector 87 Occ=0.000000D+00 E= 1.435097D+00
MO Center= 5.3D-02, 2.4D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.979108 2 C s 6 -3.542362 1 S s
47 -2.561610 2 C py 68 -2.341183 3 Cl s
103 -2.226718 4 Cl s 41 -1.857903 2 C s
49 1.640175 2 C s 19 -1.365514 1 S px
67 1.313922 3 Cl s 102 1.275268 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.504686D+00
MO Center= -8.7D-01, -3.8D-01, -5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.805260 1 S s 46 2.337254 2 C px
142 -2.086653 5 H pz 103 -2.049448 4 Cl s
135 -2.053963 5 H s 18 -2.021748 1 S pz
134 -1.985749 5 H s 22 -1.536044 1 S s
68 -1.303447 3 Cl s 45 1.282729 2 C s
Vector 89 Occ=0.000000D+00 E= 1.533683D+00
MO Center= -3.7D-02, 3.9D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.228609 3 Cl s 48 3.202858 2 C pz
84 -1.827503 3 Cl s 46 -1.807773 2 C px
83 1.521282 3 Cl pz 67 -1.500811 3 Cl s
61 -1.316317 2 C d 1 52 -1.159066 2 C pz
45 -1.100069 2 C s 103 -0.996458 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.547648D+00
MO Center= -3.4D-01, -1.4D-02, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.560695 4 Cl s 46 -2.279559 2 C px
119 -1.963314 4 Cl s 48 -1.825304 2 C pz
142 -1.605550 5 H pz 134 -1.585161 5 H s
135 -1.581236 5 H s 18 -1.491716 1 S pz
102 -1.432740 4 Cl s 118 -1.112495 4 Cl pz
Vector 91 Occ=0.000000D+00 E= 1.899458D+00
MO Center= -1.7D+00, -5.0D-01, 6.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.328895 2 C s 17 1.661623 1 S py
14 -1.440041 1 S py 22 -1.066774 1 S s
20 -1.038852 1 S py 16 -1.017302 1 S px
13 0.890664 1 S px 84 -0.863991 3 Cl s
18 -0.681038 1 S pz 15 0.634051 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.993816D+00
MO Center= -1.6D+00, -4.5D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.256137 2 C s 18 3.232974 1 S pz
84 -2.258888 3 Cl s 6 -2.039626 1 S s
22 -1.913647 1 S s 134 1.812677 5 H s
15 -1.783280 1 S pz 119 -1.593127 4 Cl s
51 -1.366046 2 C py 21 -1.186292 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.120369D+00
MO Center= -1.5D+00, -4.0D-01, 8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.660782 1 S px 6 2.540403 1 S s
45 -2.167175 2 C s 17 1.896232 1 S py
22 -1.735520 1 S s 13 -1.544212 1 S px
46 1.470723 2 C px 47 1.405686 2 C py
50 -1.104981 2 C px 84 1.053088 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.385039D+00
MO Center= -1.4D+00, -4.2D-01, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.034509 2 C s 119 -0.848655 4 Cl s
28 -0.807832 1 S d 0 33 0.708517 1 S d 0
26 -0.521422 1 S d -2 134 -0.440226 5 H s
29 0.399612 1 S d 1 76 0.386691 3 Cl py
79 -0.386178 3 Cl py 31 0.361150 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.399744D+00
MO Center= -1.5D+00, -4.5D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.909585 1 S d -1 32 -0.800076 1 S d -1
6 -0.772309 1 S s 49 0.754154 2 C s
134 0.666934 5 H s 29 0.418758 1 S d 1
22 -0.413379 1 S s 21 0.396999 1 S pz
119 -0.390189 4 Cl s 33 -0.322585 1 S d 0
Vector 96 Occ=0.000000D+00 E= 2.426382D+00
MO Center= -1.2D+00, -3.9D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.600239 2 C s 30 0.895777 1 S d 2
35 -0.682669 1 S d 2 22 -0.638658 1 S s
84 -0.626675 3 Cl s 114 -0.469909 4 Cl py
111 0.467018 4 Cl py 119 -0.403826 4 Cl s
110 0.390771 4 Cl px 27 0.386753 1 S d -1
Vector 97 Occ=0.000000D+00 E= 2.465130D+00
MO Center= 7.5D-01, 7.0D-02, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.087367 3 Cl py 76 1.024752 3 Cl py
115 0.940328 4 Cl pz 112 -0.879792 4 Cl pz
80 0.830854 3 Cl pz 78 0.795440 3 Cl px
77 -0.767487 3 Cl pz 114 0.760236 4 Cl py
75 -0.752955 3 Cl px 111 -0.722953 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.480360D+00
MO Center= 2.0D-01, 3.4D-02, -9.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.282681 3 Cl py 76 1.195552 3 Cl py
78 -1.103027 3 Cl px 75 1.044194 3 Cl px
82 0.747915 3 Cl py 81 0.738931 3 Cl px
136 -0.536049 5 H s 22 0.523145 1 S s
49 -0.477920 2 C s 70 -0.473358 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.493876D+00
MO Center= 4.4D-01, -1.1D-01, 9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.606414 4 Cl py 111 1.478079 4 Cl py
49 -1.004944 2 C s 117 0.867089 4 Cl py
113 -0.662177 4 Cl px 110 0.630572 4 Cl px
84 0.626211 3 Cl s 6 0.602956 1 S s
105 -0.583616 4 Cl py 115 0.526365 4 Cl pz
Vector 100 Occ=0.000000D+00 E= 2.510449D+00
MO Center= 6.5D-01, -5.1D-02, 6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.456612 2 C s 113 -1.131570 4 Cl px
78 -1.055421 3 Cl px 110 1.050817 4 Cl px
75 0.955015 3 Cl px 115 0.833658 4 Cl pz
79 0.778954 3 Cl py 112 -0.782775 4 Cl pz
76 -0.703256 3 Cl py 84 -0.695618 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.520227D+00
MO Center= -3.9D-01, -1.8D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.028622 2 C s 22 -1.265915 1 S s
84 -1.118787 3 Cl s 80 0.896044 3 Cl pz
77 -0.795756 3 Cl pz 6 -0.652718 1 S s
114 -0.642905 4 Cl py 79 0.617495 3 Cl py
111 0.570132 4 Cl py 34 -0.560500 1 S d 1
Vector 102 Occ=0.000000D+00 E= 2.567731D+00
MO Center= -2.5D-01, -1.1D-01, 3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.155583 2 C s 134 -1.147143 5 H s
46 -0.883249 2 C px 17 -0.868467 1 S py
16 -0.819806 1 S px 31 -0.806985 1 S d -2
6 -0.792380 1 S s 33 0.668283 1 S d 0
26 0.651539 1 S d -2 18 -0.589206 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.584854D+00
MO Center= 4.9D-01, 2.7D-02, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.792954 3 Cl pz 119 -0.749778 4 Cl s
78 0.742207 3 Cl px 134 0.730594 5 H s
52 0.621760 2 C pz 77 0.617639 3 Cl pz
48 -0.609121 2 C pz 92 -0.607581 3 Cl d 2
75 -0.600210 3 Cl px 68 -0.583253 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.590739D+00
MO Center= 4.3D-01, -5.1D-02, 4.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.328416 4 Cl px 110 -1.084328 4 Cl px
115 1.054275 4 Cl pz 48 0.871632 2 C pz
112 -0.829459 4 Cl pz 103 -0.776524 4 Cl s
46 0.724280 2 C px 119 0.715192 4 Cl s
52 -0.693275 2 C pz 78 -0.608801 3 Cl px
Vector 105 Occ=0.000000D+00 E= 2.614155D+00
MO Center= 6.6D-01, 1.4D-01, -7.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.469373 2 C s 84 -0.757885 3 Cl s
119 -0.685801 4 Cl s 80 0.616812 3 Cl pz
92 -0.535633 3 Cl d 2 77 -0.495845 3 Cl pz
22 -0.493091 1 S s 89 -0.471185 3 Cl d -1
46 -0.468233 2 C px 88 -0.450283 3 Cl d -2
Vector 106 Occ=0.000000D+00 E= 2.620731D+00
MO Center= 8.5D-01, 4.0D-02, 9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.425577 2 C s 84 -1.138338 3 Cl s
119 -1.071671 4 Cl s 22 -0.835342 1 S s
127 -0.681980 4 Cl d 2 51 -0.677626 2 C py
80 0.674109 3 Cl pz 115 -0.656330 4 Cl pz
77 -0.553374 3 Cl pz 136 0.556132 5 H s
Vector 107 Occ=0.000000D+00 E= 2.635301D+00
MO Center= 4.2D-01, 1.1D-01, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.854579 2 C pz 80 0.701274 3 Cl pz
49 0.647293 2 C s 78 -0.649255 3 Cl px
68 0.535609 3 Cl s 77 -0.523168 3 Cl pz
18 -0.509651 1 S pz 75 0.496436 3 Cl px
34 0.461109 1 S d 1 84 -0.462577 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.671964D+00
MO Center= 2.9D-01, -5.1D-02, 9.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.244673 1 S s 134 1.207811 5 H s
45 -1.065649 2 C s 6 0.792943 1 S s
47 0.776853 2 C py 16 0.756062 1 S px
46 0.684168 2 C px 17 0.652790 1 S py
123 0.521549 4 Cl d -2 49 -0.501541 2 C s
Vector 109 Occ=0.000000D+00 E= 2.705894D+00
MO Center= 4.4D-01, 2.8D-02, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.099289 5 H s 6 -0.755315 1 S s
84 0.585994 3 Cl s 89 0.545789 3 Cl d -1
48 -0.501813 2 C pz 18 0.476178 1 S pz
88 -0.466276 3 Cl d -2 94 -0.435191 3 Cl d -1
49 -0.413684 2 C s 22 0.410462 1 S s
Vector 110 Occ=0.000000D+00 E= 2.742770D+00
MO Center= 6.6D-01, -1.4D-02, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.051799 2 C s 22 -1.116731 1 S s
80 -0.721426 3 Cl pz 115 0.662075 4 Cl pz
134 -0.607166 5 H s 47 -0.596004 2 C py
46 0.592390 2 C px 77 0.536914 3 Cl pz
112 -0.512978 4 Cl pz 123 0.456332 4 Cl d -2
Vector 111 Occ=0.000000D+00 E= 2.751475D+00
MO Center= 5.9D-01, -1.6D-02, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.560786 2 C s 119 -0.874273 4 Cl s
84 -0.765496 3 Cl s 134 -0.736379 5 H s
127 0.584239 4 Cl d 2 126 -0.482564 4 Cl d 1
50 0.475539 2 C px 132 -0.475829 4 Cl d 2
46 -0.418035 2 C px 133 0.397308 5 H s
Vector 112 Occ=0.000000D+00 E= 2.772498D+00
MO Center= 6.9D-01, 1.5D-01, 6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.305693 2 C pz 52 -0.651991 2 C pz
125 -0.620907 4 Cl d 0 68 0.616528 3 Cl s
103 -0.594019 4 Cl s 80 0.590711 3 Cl pz
84 -0.568538 3 Cl s 115 0.516607 4 Cl pz
90 0.486229 3 Cl d 0 130 0.487014 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.784024D+00
MO Center= 5.1D-01, 8.5D-03, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.139382 2 C s 84 -1.548204 3 Cl s
134 1.215422 5 H s 6 -1.066572 1 S s
48 -0.938827 2 C pz 46 -0.652924 2 C px
118 -0.645791 4 Cl pz 103 0.623539 4 Cl s
22 -0.577103 1 S s 83 -0.540971 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.835833D+00
MO Center= -3.9D-01, -2.3D-01, -1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.942055 5 H s 6 -1.912406 1 S s
49 1.762175 2 C s 18 1.360559 1 S pz
119 -1.304800 4 Cl s 133 -1.138530 5 H s
142 0.953479 5 H pz 68 0.917080 3 Cl s
46 -0.857958 2 C px 135 -0.828576 5 H s
Vector 115 Occ=0.000000D+00 E= 2.884480D+00
MO Center= -1.1D-01, 2.6D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.192106 2 C s 84 -2.967700 3 Cl s
45 2.412970 2 C s 119 -2.340551 4 Cl s
22 -2.323985 1 S s 6 -2.174555 1 S s
47 -1.893452 2 C py 51 -1.465648 2 C py
134 1.458053 5 H s 103 -1.170682 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.183811D+00
MO Center= -3.0D-01, 3.8D-01, 2.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.231517 2 C s 6 -2.063506 1 S s
49 -1.953889 2 C s 43 -1.541447 2 C py
16 -1.380587 1 S px 22 1.377834 1 S s
39 1.077716 2 C py 17 -0.930690 1 S py
103 -0.768159 4 Cl s 31 -0.730346 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.324282D+00
MO Center= 3.7D-02, 4.5D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.053978 2 C s 42 -1.654424 2 C px
103 1.411827 4 Cl s 45 -1.254287 2 C s
38 1.119172 2 C px 115 -1.077812 4 Cl pz
68 0.940132 3 Cl s 84 -0.886191 3 Cl s
80 0.854490 3 Cl pz 46 -0.759195 2 C px
Vector 118 Occ=0.000000D+00 E= 3.381644D+00
MO Center= 2.9D-03, 4.9D-01, -9.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.830721 3 Cl s 44 1.620212 2 C pz
80 1.308046 3 Cl pz 40 -1.108850 2 C pz
61 -1.007439 2 C d 1 103 -0.982233 4 Cl s
48 0.971993 2 C pz 78 -0.868006 3 Cl px
134 -0.787690 5 H s 77 -0.724151 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.589105D+00
MO Center= -1.8D-01, 6.4D-01, 4.4D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.117167 2 C d 2 62 -0.801665 2 C d 2
45 0.610017 2 C s 6 -0.541224 1 S s
47 -0.533119 2 C py 16 -0.470638 1 S px
35 -0.282355 1 S d 2 49 0.279079 2 C s
84 -0.278427 3 Cl s 55 -0.274776 2 C d 0
Vector 120 Occ=0.000000D+00 E= 3.605917D+00
MO Center= -1.5D-01, 5.8D-01, 7.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.892819 2 C d 0 45 0.689033 2 C s
103 -0.648346 4 Cl s 60 -0.578440 2 C d 0
115 0.553366 4 Cl pz 49 -0.527513 2 C s
56 -0.489013 2 C d 1 58 -0.416827 2 C d -2
53 0.404209 2 C d -2 46 0.384836 2 C px
Vector 121 Occ=0.000000D+00 E= 3.628587D+00
MO Center= -1.3D-01, 6.0D-01, -5.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.152177 3 Cl s 45 -0.901400 2 C s
59 -0.851323 2 C d -1 80 0.812490 3 Cl pz
48 0.795001 2 C pz 54 0.785208 2 C d -1
18 -0.619265 1 S pz 6 0.609538 1 S s
56 -0.596842 2 C d 1 77 -0.502788 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.732405D+00
MO Center= -1.5D-01, 6.3D-01, 3.7D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.990255 1 S s 46 0.969779 2 C px
48 -0.878054 2 C pz 84 0.882095 3 Cl s
49 -0.843654 2 C s 68 -0.818469 3 Cl s
58 -0.732026 2 C d -2 53 0.655568 2 C d -2
56 -0.631037 2 C d 1 61 0.589114 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.739275D+00
MO Center= -2.4D-01, 5.6D-01, -3.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.424161 2 C s 6 -1.188267 1 S s
46 -1.064259 2 C px 103 0.937922 4 Cl s
48 -0.927406 2 C pz 58 0.853201 2 C d -2
119 -0.849573 4 Cl s 53 -0.831530 2 C d -2
59 0.601237 2 C d -1 54 -0.586638 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.920533D+00
MO Center= -1.6D+00, -9.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.008296 5 H py 141 -0.649625 5 H py
137 -0.578514 5 H px 119 0.540875 4 Cl s
139 -0.446149 5 H pz 140 0.393890 5 H px
49 -0.360694 2 C s 142 0.325014 5 H pz
20 0.236416 1 S py 48 -0.226390 2 C pz
Vector 125 Occ=0.000000D+00 E= 3.998537D+00
MO Center= -1.6D+00, -9.5D-01, -1.2D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.036396 1 S s 142 -0.903218 5 H pz
137 -0.891239 5 H px 139 0.880742 5 H pz
22 -0.738572 1 S s 140 0.652248 5 H px
135 -0.639861 5 H s 136 0.576776 5 H s
18 -0.491040 1 S pz 134 -0.391846 5 H s
Vector 126 Occ=0.000000D+00 E= 4.084588D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.196348 1 S s 135 -1.177295 5 H s
142 -0.996277 5 H pz 139 0.825315 5 H pz
138 0.718208 5 H py 141 -0.700686 5 H py
137 0.659272 5 H px 119 -0.654546 4 Cl s
84 0.621633 3 Cl s 18 -0.583473 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.261321D+00
MO Center= -1.7D+00, -5.1D-01, 5.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.180633 2 C s 4 3.014460 1 S s
3 -2.562004 1 S s 5 -1.907669 1 S s
84 1.410845 3 Cl s 6 1.210866 1 S s
119 1.093477 4 Cl s 51 0.863308 2 C py
2 0.456692 1 S s 22 0.419610 1 S s
Vector 128 Occ=0.000000D+00 E= 1.011681D+01
MO Center= 7.5D-01, 1.8D-01, -1.5D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.151263 3 Cl s 65 -2.653344 3 Cl s
67 -2.027430 3 Cl s 68 1.756551 3 Cl s
49 -0.951557 2 C s 22 0.900239 1 S s
84 -0.808250 3 Cl s 45 -0.699781 2 C s
64 0.479093 3 Cl s 83 0.431562 3 Cl pz
Vector 129 Occ=0.000000D+00 E= 1.012521D+01
MO Center= 9.3D-01, -5.0D-02, 1.4D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.148064 4 Cl s 100 -2.652650 4 Cl s
102 -2.009995 4 Cl s 103 1.689694 4 Cl s
49 -1.523558 2 C s 22 1.234427 1 S s
84 1.090708 3 Cl s 119 -0.880838 4 Cl s
52 0.550786 2 C pz 99 0.479127 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768193D+01
MO Center= -1.7D+00, -5.1D-01, 7.1D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.095035 1 S py 8 -0.964583 1 S py
14 -0.756341 1 S py 10 -0.706974 1 S px
49 0.679494 2 C s 7 0.622792 1 S px
13 0.486690 1 S px 17 0.484516 1 S py
12 -0.442983 1 S pz 9 0.390213 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781179D+01
MO Center= -1.7D+00, -5.0D-01, 7.7D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.495933 2 C s 12 1.315588 1 S pz
9 -1.148595 1 S pz 15 -0.965960 1 S pz
18 0.887186 1 S pz 84 -0.633530 3 Cl s
22 -0.555538 1 S s 6 -0.503401 1 S s
119 -0.484332 4 Cl s 134 0.392863 5 H s
Vector 132 Occ=0.000000D+00 E= 1.793970D+01
MO Center= -1.7D+00, -5.0D-01, 7.2D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.170282 1 S px 7 -1.011366 1 S px
13 -0.923205 1 S px 16 0.903955 1 S px
6 0.808655 1 S s 11 0.780386 1 S py
45 -0.755704 2 C s 8 -0.674362 1 S py
17 0.628503 1 S py 14 -0.618560 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364458D+01
MO Center= -1.9D-01, 6.5D-01, 4.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183534 2 C s 36 2.027257 2 C s
49 1.771063 2 C s 45 -0.926849 2 C s
22 -0.791339 1 S s 41 0.601174 2 C s
84 -0.508916 3 Cl s 119 -0.468509 4 Cl s
51 -0.402627 2 C py 23 -0.238785 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611705D+01
MO Center= 8.3D-01, 8.7D-02, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.895057 3 Cl py 70 1.875573 3 Cl py
109 -1.596245 4 Cl pz 106 -1.579464 4 Cl pz
74 -1.339503 3 Cl pz 71 -1.325584 3 Cl pz
76 -1.330680 3 Cl py 108 -1.282960 4 Cl py
105 -1.269621 4 Cl py 72 -1.182400 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616590D+01
MO Center= 8.7D-01, 3.7D-02, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.658949 4 Cl py 105 2.632445 4 Cl py
73 2.091735 3 Cl py 70 2.071151 3 Cl py
111 -1.871608 4 Cl py 76 -1.473715 3 Cl py
114 0.981566 4 Cl py 79 0.774399 3 Cl py
49 0.597372 2 C s 109 0.506443 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621253D+01
MO Center= 8.7D-01, 4.0D-02, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.949279 4 Cl px 104 -1.930675 4 Cl px
73 1.864394 3 Cl py 70 1.846896 3 Cl py
108 -1.486594 4 Cl py 105 -1.472437 4 Cl py
110 1.377301 4 Cl px 76 -1.318916 3 Cl py
109 1.185121 4 Cl pz 106 1.173773 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623695D+01
MO Center= 8.1D-01, 1.2D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.597890 3 Cl px 69 2.574024 3 Cl px
75 -1.840203 3 Cl px 107 1.697233 4 Cl px
104 1.681373 4 Cl px 110 -1.200003 4 Cl px
74 1.036494 3 Cl pz 71 1.027083 3 Cl pz
78 0.983972 3 Cl px 109 -0.864683 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.696950D+01
MO Center= 8.6D-01, 4.2D-02, 4.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.994386 4 Cl pz 109 1.999171 4 Cl pz
104 1.946250 4 Cl px 107 1.950986 4 Cl px
112 -1.504196 4 Cl pz 110 -1.466415 4 Cl px
71 1.412037 3 Cl pz 74 1.414917 3 Cl pz
69 -1.380826 3 Cl px 72 -1.383867 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.721040D+01
MO Center= 7.9D-01, 1.2D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.668879 3 Cl pz 74 2.669655 3 Cl pz
77 -2.038626 3 Cl pz 106 -1.802123 4 Cl pz
109 -1.803158 4 Cl pz 80 1.365775 3 Cl pz
112 1.370568 4 Cl pz 69 -1.122233 3 Cl px
72 -1.122456 3 Cl px 45 -1.051690 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895651D+02
MO Center= -1.7D+00, -5.1D-01, 7.2D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880592 1 S s 1 -1.538780 1 S s
3 -1.365001 1 S s 4 0.911087 1 S s
49 -0.713266 2 C s 5 -0.419982 1 S s
84 0.320964 3 Cl s 6 0.271947 1 S s
119 0.252845 4 Cl s 51 0.193902 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162198D+02
MO Center= 7.7D-01, 1.6D-01, -1.2D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.797432 3 Cl s 63 -1.445468 3 Cl s
65 -1.362825 3 Cl s 66 0.930519 3 Cl s
99 -0.669431 4 Cl s 98 0.538384 4 Cl s
100 0.507232 4 Cl s 67 -0.436180 3 Cl s
68 0.362105 3 Cl s 101 -0.345629 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162307D+02
MO Center= 9.1D-01, -2.4D-02, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.797388 4 Cl s 98 -1.445459 4 Cl s
100 -1.362646 4 Cl s 101 0.930375 4 Cl s
64 0.669543 3 Cl s 63 -0.538408 3 Cl s
65 -0.507940 3 Cl s 102 -0.438986 4 Cl s
49 -0.411090 2 C s 103 0.376660 4 Cl s
center of mass
--------------
x = 0.02292738 y = -0.07478673 z = -0.01980741
moments of inertia (a.u.)
------------------
610.168427977890 -108.880040389495 -19.775517768593
-108.880040389495 1062.808352875540 44.832043211299
-19.775517768593 44.832043211299 563.636196416613
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.141431 0.811217 0.811217 -1.763865
1 0 1 0 -0.418568 2.471571 2.471571 -5.361709
1 0 0 1 -0.393112 0.883663 0.883663 -2.160438
2 2 0 0 -42.341299 -149.323720 -149.323720 256.306141
2 1 1 0 0.031356 -28.496564 -28.496564 57.024484
2 1 0 1 0.281299 -6.261358 -6.261358 12.804015
2 0 2 0 -40.074780 -34.908577 -34.908577 29.742373
2 0 1 1 1.279892 10.463230 10.463230 -19.646569
2 0 0 2 -41.488652 -156.837414 -156.837414 272.186176
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.159695 -0.958127 0.136388 0.001133 -0.000844 0.000939
2 C -0.352687 1.237813 0.082981 -0.000750 0.000193 -0.001608
3 Cl 1.404155 0.360274 -2.878137 0.000537 -0.000013 0.000420
4 Cl 1.768295 -0.101026 2.723717 0.000244 -0.000058 0.000919
5 H -3.024275 -1.865774 -2.215409 -0.001164 0.000722 -0.000670
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.79 |
----------------------------------------
| WALL | 0.00 | 5.79 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -1357.27804161 -2.6D-04 0.00100 0.00059 0.02191 0.04739 372.5
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 1.88615 0.00011
2 Stretch 1 5 1.33591 0.00029
3 Stretch 2 3 1.88024 -0.00007
4 Stretch 2 4 1.92729 0.00082
5 Bend 1 2 3 104.46105 0.00077
6 Bend 1 2 4 102.78442 -0.00007
7 Bend 2 1 5 99.51481 0.00057
8 Bend 3 2 4 103.03358 -0.00009
9 Torsion 3 2 1 5 -12.33024 -0.00087
10 Torsion 4 2 1 5 -119.62811 -0.00100
Taking step in negative mode 1 eval=-4.7D-02 grad=-1.2D-03 step= 2.7D-02
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 372.6
Time prior to 1st pass: 372.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2780629494 -1.60D+03 2.52D-04 1.10D-04 373.9
d= 0,ls=0.0,diis 2 -1357.2780871628 -2.42D-05 3.82D-05 6.08D-06 375.3
d= 0,ls=0.0,diis 3 -1357.2780883834 -1.22D-06 2.34D-05 5.14D-06 376.6
d= 0,ls=0.0,diis 4 -1357.2780891074 -7.24D-07 1.15D-05 4.90D-07 378.0
d= 0,ls=0.0,diis 5 -1357.2780891989 -9.15D-08 7.50D-06 6.56D-08 379.3
Total DFT energy = -1357.278089198934
One electron energy = -2373.007529154219
Coulomb energy = 858.595129330136
Exchange-Corr. energy = -88.042021229187
Nuclear repulsion energy = 245.176331854335
Numeric. integr. density = 58.000003949241
Total iterative time = 6.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024884D+02
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024731D+02
MO Center= 9.4D-01, -5.6D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972601D+01
MO Center= -1.7D+00, -5.0D-01, 7.1D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046404D+01
MO Center= -1.9D-01, 6.5D-01, 4.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564137 2 C s 37 0.464428 2 C s
49 0.028468 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630276D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616101 3 Cl s 65 0.496343 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050266 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.614966D+00
MO Center= 9.3D-01, -5.5D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616126 4 Cl s 100 0.496343 4 Cl s
99 -0.327302 4 Cl s 98 -0.121985 4 Cl s
102 0.050184 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091865D+00
MO Center= -1.7D+00, -5.0D-01, 7.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598045 1 S s 3 0.515946 1 S s
2 -0.320410 1 S s 1 -0.119722 1 S s
5 0.046659 1 S s 49 0.042350 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354588D+00
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.046008 3 Cl pz 69 -0.598553 3 Cl px
70 0.284344 3 Cl py 74 0.283547 3 Cl pz
72 -0.162252 3 Cl px 73 0.077076 3 Cl py
77 0.039031 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349196D+00
MO Center= 7.4D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.078704 3 Cl px 71 0.608731 3 Cl pz
72 0.292293 3 Cl px 74 0.164946 3 Cl pz
75 0.038991 3 Cl px 70 0.031394 3 Cl py
Vector 10 Occ=2.000000D+00 E=-7.348962D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.205507 3 Cl py 73 0.326646 3 Cl py
71 -0.262887 3 Cl pz 69 0.113276 3 Cl px
74 -0.071234 3 Cl pz 76 0.043548 3 Cl py
72 0.030696 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.339074D+00
MO Center= 9.4D-01, -5.6D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.910326 4 Cl pz 104 0.719730 4 Cl px
105 -0.431981 4 Cl py 109 0.246762 4 Cl pz
107 0.195096 4 Cl px 108 -0.117094 4 Cl py
112 0.033949 4 Cl pz 110 0.026837 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.333990D+00
MO Center= 9.4D-01, -5.6D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.956321 4 Cl px 106 -0.785326 4 Cl pz
107 0.259131 4 Cl px 109 -0.212798 4 Cl pz
105 -0.061609 4 Cl py 110 0.034604 4 Cl px
112 -0.028423 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333684D+00
MO Center= 9.4D-01, -5.6D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.159543 4 Cl py 104 0.319280 4 Cl px
108 0.314191 4 Cl py 106 0.297817 4 Cl pz
107 0.086515 4 Cl px 109 0.080699 4 Cl pz
111 0.041901 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013291D+00
MO Center= -1.7D+00, -5.0D-01, 7.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.480270 1 S pz 11 0.430700 1 S py
10 0.293249 1 S px 9 0.256872 1 S pz
8 0.230358 1 S py 7 0.156851 1 S px
15 0.037813 1 S pz 14 0.034164 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010775D+00
MO Center= -1.7D+00, -5.0D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.499451 1 S px 12 -0.468604 1 S pz
7 0.267353 1 S px 9 -0.250839 1 S pz
11 0.182324 1 S py 8 0.097600 1 S py
13 0.039136 1 S px 15 -0.036240 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007241D+00
MO Center= -1.7D+00, -5.0D-01, 7.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.532705 1 S py 10 -0.408549 1 S px
8 0.285385 1 S py 12 -0.228227 1 S pz
7 -0.218874 1 S px 9 -0.122274 1 S pz
14 0.039779 1 S py 13 -0.030652 1 S px
Vector 17 Occ=2.000000D+00 E=-7.774060D-01
MO Center= 3.8D-01, 1.5D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.410475 3 Cl s 68 0.377085 3 Cl s
49 -0.297576 2 C s 102 0.282465 4 Cl s
66 -0.278611 3 Cl s 103 0.262611 4 Cl s
41 0.227222 2 C s 101 -0.192675 4 Cl s
5 0.156979 1 S s 22 0.143052 1 S s
Vector 18 Occ=2.000000D+00 E=-7.104099D-01
MO Center= 7.7D-01, 7.2D-02, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.488165 4 Cl s 103 0.444277 4 Cl s
67 -0.384790 3 Cl s 68 -0.350361 3 Cl s
101 -0.327375 4 Cl s 66 0.257217 3 Cl s
100 -0.162822 4 Cl s 65 0.127950 3 Cl s
99 0.082717 4 Cl s 49 -0.070846 2 C s
Vector 19 Occ=2.000000D+00 E=-6.506395D-01
MO Center= -1.1D+00, -3.6D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552509 1 S s 6 0.358191 1 S s
4 -0.317166 1 S s 67 -0.193418 3 Cl s
102 -0.186880 4 Cl s 68 -0.183473 3 Cl s
103 -0.175404 4 Cl s 3 -0.171819 1 S s
49 -0.153727 2 C s 66 0.128320 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.674811D-01
MO Center= -2.0D-01, 7.2D-03, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.386902 2 C s 45 0.346434 2 C s
49 -0.232729 2 C s 5 -0.208029 1 S s
103 -0.205525 4 Cl s 68 -0.202004 3 Cl s
102 -0.189180 4 Cl s 67 -0.177267 3 Cl s
6 -0.155429 1 S s 80 0.139846 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.234373D-01
MO Center= -6.5D-01, -1.8D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.268494 1 S pz 80 -0.206621 3 Cl pz
134 -0.179766 5 H s 6 0.173710 1 S s
5 0.148764 1 S s 15 0.148989 1 S pz
68 0.141643 3 Cl s 78 0.138547 3 Cl px
17 0.135840 1 S py 71 0.135267 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.805531D-01
MO Center= 2.4D-01, 6.2D-02, 2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.264285 4 Cl pz 78 0.246837 3 Cl px
106 0.171579 4 Cl pz 17 -0.165335 1 S py
69 -0.154355 3 Cl px 42 0.152497 2 C px
81 0.142725 3 Cl px 118 -0.139016 4 Cl pz
44 0.137331 2 C pz 114 0.136310 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.589460D-01
MO Center= -9.2D-02, 4.5D-02, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.334563 3 Cl py 49 -0.280179 2 C s
6 0.211806 1 S s 16 -0.210551 1 S px
70 -0.207653 3 Cl py 82 0.203196 3 Cl py
22 0.172256 1 S s 76 0.154716 3 Cl py
5 0.143213 1 S s 113 0.142650 4 Cl px
Vector 24 Occ=2.000000D+00 E=-2.441136D-01
MO Center= 1.4D-01, -3.5D-03, 3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.278871 3 Cl pz 114 -0.264073 4 Cl py
18 0.179602 1 S pz 6 0.176510 1 S s
71 -0.176231 3 Cl pz 83 0.166461 3 Cl pz
105 0.163836 4 Cl py 117 -0.160022 4 Cl py
113 0.157569 4 Cl px 77 0.132201 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.003008D-01
MO Center= 4.4D-01, -4.2D-02, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.330144 4 Cl px 79 -0.265973 3 Cl py
116 0.228192 4 Cl px 114 0.223284 4 Cl py
17 0.208186 1 S py 104 -0.205041 4 Cl px
82 -0.185819 3 Cl py 70 0.161954 3 Cl py
117 0.157132 4 Cl py 110 0.154933 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.857870D-01
MO Center= 1.4D-01, -3.2D-02, -3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.327074 3 Cl px 114 -0.247575 4 Cl py
79 0.235510 3 Cl py 81 0.235192 3 Cl px
69 -0.201465 3 Cl px 18 -0.183540 1 S pz
82 0.178730 3 Cl py 117 -0.172636 4 Cl py
16 0.153705 1 S px 75 0.152992 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.747894D-01
MO Center= 7.5D-01, 6.0D-02, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.376221 4 Cl pz 80 0.277643 3 Cl pz
118 0.270201 4 Cl pz 78 0.256128 3 Cl px
106 -0.229916 4 Cl pz 83 0.203575 3 Cl pz
81 0.201292 3 Cl px 113 -0.188406 4 Cl px
112 0.173346 4 Cl pz 71 -0.167788 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.394440D-01
MO Center= -8.5D-01, -2.5D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.381214 1 S px 17 -0.256805 1 S py
19 0.240011 1 S px 114 0.213765 4 Cl py
113 0.186792 4 Cl px 13 0.184076 1 S px
20 -0.180981 1 S py 117 0.170513 4 Cl py
116 0.150872 4 Cl px 79 0.146753 3 Cl py
Vector 29 Occ=2.000000D+00 E=-7.511896D-02
MO Center= -2.9D-01, 3.4D-01, 7.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.628410 2 C s 45 0.397432 2 C s
17 -0.280814 1 S py 47 0.276242 2 C py
22 -0.269208 1 S s 41 0.268430 2 C s
43 0.243015 2 C py 20 -0.209919 1 S py
119 -0.190592 4 Cl s 114 -0.189400 4 Cl py
Vector 30 Occ=0.000000D+00 E= 1.258822D-01
MO Center= -2.4D+00, -1.7D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.724666 1 S s 49 -4.736908 2 C s
136 -4.689332 5 H s 84 2.116189 3 Cl s
25 -1.692107 1 S pz 23 1.239371 1 S px
51 1.130161 2 C py 52 0.666187 2 C pz
85 -0.607692 3 Cl px 119 0.579919 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.586144D-01
MO Center= -8.7D-01, 5.0D-01, -3.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.398427 2 C s 22 -5.123621 1 S s
84 -4.003527 3 Cl s 51 -2.900430 2 C py
119 -2.360994 4 Cl s 23 -1.724530 1 S px
24 -1.329792 1 S py 87 -1.327931 3 Cl pz
85 0.773311 3 Cl px 52 -0.760697 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.592545D-01
MO Center= -8.9D-01, -7.1D-01, -1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.139384 2 C s 84 -4.756578 3 Cl s
87 -2.021882 3 Cl pz 119 -1.810811 4 Cl s
136 1.717075 5 H s 23 1.700398 1 S px
50 1.564959 2 C px 85 1.306169 3 Cl px
24 1.292624 1 S py 51 -1.276479 2 C py
Vector 33 Occ=0.000000D+00 E= 1.669889D-01
MO Center= 8.2D-01, -2.7D-01, 2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.182197 1 S s 49 -2.003174 2 C s
119 -1.472669 4 Cl s 122 1.385908 4 Cl pz
84 1.301306 3 Cl s 50 1.230210 2 C px
120 1.087181 4 Cl px 136 -1.073881 5 H s
51 0.884360 2 C py 52 0.810722 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.753873D-01
MO Center= -7.1D-01, 1.7D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.067194 2 C s 22 -5.184771 1 S s
119 -4.396706 4 Cl s 51 -2.497289 2 C py
136 2.091452 5 H s 122 1.467162 4 Cl pz
84 -1.364743 3 Cl s 52 1.249267 2 C pz
120 1.225224 4 Cl px 19 -0.920236 1 S px
Vector 35 Occ=0.000000D+00 E= 1.852934D-01
MO Center= -1.5D+00, -1.1D+00, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.811383 1 S py 25 -1.307590 1 S pz
119 -1.233479 4 Cl s 52 1.150882 2 C pz
50 0.996557 2 C px 20 -0.893286 1 S py
22 0.768145 1 S s 21 0.560947 1 S pz
85 -0.529483 3 Cl px 122 0.510480 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.002789D-01
MO Center= -8.1D-01, 8.6D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.830342 2 C s 22 -7.007275 1 S s
84 -4.442503 3 Cl s 136 3.686717 5 H s
25 3.203668 1 S pz 51 -3.176436 2 C py
119 -3.147700 4 Cl s 52 -1.314055 2 C pz
24 1.266718 1 S py 87 -1.249071 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.199342D-01
MO Center= 5.0D-01, -3.9D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.493878 2 C s 22 -3.811113 1 S s
119 -2.538402 4 Cl s 84 -2.504914 3 Cl s
51 -2.299606 2 C py 23 -1.775309 1 S px
85 1.275076 3 Cl px 120 1.019109 4 Cl px
86 -0.676059 3 Cl py 87 -0.614129 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 2.240237D-01
MO Center= 4.5D-01, 3.8D-03, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.414044 2 C s 22 -1.860921 1 S s
86 1.138511 3 Cl py 51 -1.107123 2 C py
121 1.030515 4 Cl py 24 -0.980455 1 S py
135 0.830779 5 H s 87 -0.688050 3 Cl pz
119 -0.631348 4 Cl s 117 -0.615755 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.294166D-01
MO Center= 4.8D-01, 1.8D-01, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.892994 5 H s 121 1.525813 4 Cl py
49 -1.390033 2 C s 87 0.977475 3 Cl pz
23 0.813881 1 S px 22 -0.808945 1 S s
135 -0.643925 5 H s 117 -0.616662 4 Cl py
24 0.613320 1 S py 86 -0.608016 3 Cl py
Vector 40 Occ=0.000000D+00 E= 2.389161D-01
MO Center= -8.4D-02, 3.4D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.360573 2 C s 22 -6.879987 1 S s
84 -5.891905 3 Cl s 51 -4.228417 2 C py
119 -3.793028 4 Cl s 136 3.022406 5 H s
122 2.021297 4 Cl pz 52 -1.847329 2 C pz
23 -1.583327 1 S px 25 1.394578 1 S pz
Vector 41 Occ=0.000000D+00 E= 2.488098D-01
MO Center= -6.2D-01, 2.8D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.545121 1 S s 136 -4.240483 5 H s
50 2.940693 2 C px 25 -2.482217 1 S pz
86 -1.500356 3 Cl py 51 1.275141 2 C py
20 1.220995 1 S py 19 1.157194 1 S px
23 -1.147683 1 S px 120 -1.116734 4 Cl px
Vector 42 Occ=0.000000D+00 E= 2.525671D-01
MO Center= 8.5D-01, 2.1D-01, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.766109 1 S pz 85 -1.608888 3 Cl px
120 1.577187 4 Cl px 84 -1.189108 3 Cl s
122 -1.096395 4 Cl pz 50 1.032693 2 C px
136 0.862161 5 H s 116 -0.646051 4 Cl px
81 0.615953 3 Cl px 52 -0.589302 2 C pz
Vector 43 Occ=0.000000D+00 E= 2.540422D-01
MO Center= 4.3D-01, 2.8D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.278109 5 H s 25 1.728986 1 S pz
24 1.708211 1 S py 119 -1.701126 4 Cl s
50 1.630884 2 C px 49 -1.580267 2 C s
84 -1.345136 3 Cl s 87 1.227158 3 Cl pz
23 1.066218 1 S px 86 0.930410 3 Cl py
Vector 44 Occ=0.000000D+00 E= 2.700655D-01
MO Center= -8.1D-01, 1.4D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.342676 2 C s 22 -6.647211 1 S s
119 -3.656332 4 Cl s 52 3.084303 2 C pz
136 1.979839 5 H s 23 -1.880007 1 S px
121 -1.501627 4 Cl py 6 1.170056 1 S s
51 -1.018906 2 C py 120 0.879368 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.817172D-01
MO Center= -6.9D-01, 5.2D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.773835 1 S s 119 -4.895808 4 Cl s
52 4.338252 2 C pz 50 4.046886 2 C px
49 -2.529498 2 C s 136 -2.375018 5 H s
25 -1.877183 1 S pz 23 1.731615 1 S px
24 1.669849 1 S py 85 -1.365796 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.891673D-01
MO Center= -3.0D-01, 3.6D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.170954 3 Cl s 49 5.955433 2 C s
50 4.479549 2 C px 52 -2.950464 2 C pz
119 -2.355253 4 Cl s 24 1.916153 1 S py
136 1.666043 5 H s 25 1.511069 1 S pz
86 -1.404369 3 Cl py 87 -1.320869 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.983974D-01
MO Center= -5.3D-01, -1.3D-01, -8.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.708353 1 S s 84 -2.486820 3 Cl s
135 -2.357115 5 H s 21 -1.626141 1 S pz
52 -1.478825 2 C pz 121 1.381014 4 Cl py
119 1.242380 4 Cl s 49 -1.163858 2 C s
23 1.026107 1 S px 51 -0.978236 2 C py
Vector 48 Occ=0.000000D+00 E= 3.252080D-01
MO Center= 5.7D-01, -3.1D-03, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.650474 2 C s 84 -8.494112 3 Cl s
119 -7.825849 4 Cl s 22 5.136372 1 S s
50 4.053100 2 C px 87 -2.493395 3 Cl pz
122 2.097611 4 Cl pz 120 1.800104 4 Cl px
23 1.586122 1 S px 85 1.557032 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.498255D-01
MO Center= 3.6D-01, 7.6D-02, -6.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 10.417234 4 Cl s 49 -9.023237 2 C s
84 -3.906311 3 Cl s 52 -3.602115 2 C pz
51 2.866791 2 C py 122 -2.716682 4 Cl pz
120 -1.985648 4 Cl px 22 1.650917 1 S s
87 -1.425207 3 Cl pz 135 1.324222 5 H s
Vector 50 Occ=0.000000D+00 E= 3.834332D-01
MO Center= -7.7D-01, 9.0D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.500869 2 C s 22 -16.597921 1 S s
84 -15.864721 3 Cl s 51 -8.824753 2 C py
119 -8.623174 4 Cl s 136 3.581923 5 H s
87 -3.406138 3 Cl pz 52 -3.144849 2 C pz
23 -2.640891 1 S px 85 2.277483 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.749818D-01
MO Center= -1.9D+00, -5.5D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.715904 2 C s 22 -5.628899 1 S s
84 -4.016028 3 Cl s 25 2.956104 1 S pz
21 -2.534838 1 S pz 51 -2.017809 2 C py
136 1.964173 5 H s 23 -1.444407 1 S px
119 -1.374992 4 Cl s 52 -1.253811 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.880156D-01
MO Center= -1.7D+00, -6.7D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.463981 1 S s 49 -3.003160 2 C s
19 2.524813 1 S px 20 1.664398 1 S py
136 -1.639957 5 H s 84 1.354298 3 Cl s
25 -1.328613 1 S pz 50 1.277629 2 C px
135 -1.024924 5 H s 51 0.942025 2 C py
Vector 53 Occ=0.000000D+00 E= 4.957836D-01
MO Center= -1.6D+00, -6.4D-01, 1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.997265 2 C s 22 -3.237034 1 S s
84 -2.513620 3 Cl s 20 -2.319348 1 S py
51 -1.534987 2 C py 23 -1.476577 1 S px
24 1.293080 1 S py 119 -1.211933 4 Cl s
19 1.093020 1 S px 17 0.827147 1 S py
Vector 54 Occ=0.000000D+00 E= 5.281434D-01
MO Center= -5.0D-01, -2.8D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.396742 4 Cl s 49 -1.865382 2 C s
135 1.189713 5 H s 122 -0.859165 4 Cl pz
51 0.767690 2 C py 120 -0.653735 4 Cl px
19 0.628458 1 S px 52 -0.548177 2 C pz
50 -0.498267 2 C px 87 -0.495911 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.548917D-01
MO Center= -6.9D-01, -3.0D-01, -4.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.069563 2 C s 119 -1.919765 4 Cl s
22 -1.199231 1 S s 52 0.950031 2 C pz
21 0.868013 1 S pz 84 0.866634 3 Cl s
83 -0.814731 3 Cl pz 135 0.737574 5 H s
87 0.647015 3 Cl pz 122 0.598244 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.776602D-01
MO Center= -3.9D-01, -3.2D-01, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.640621 5 H s 21 1.592628 1 S pz
20 1.164801 1 S py 119 1.098800 4 Cl s
83 -1.074590 3 Cl pz 136 -1.067409 5 H s
81 0.993224 3 Cl px 45 0.844375 2 C s
52 -0.745727 2 C pz 24 -0.733711 1 S py
Vector 57 Occ=0.000000D+00 E= 5.948647D-01
MO Center= 1.0D-01, -1.5D-01, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.768855 2 C s 119 -1.516391 4 Cl s
45 -1.060068 2 C s 84 -0.959001 3 Cl s
118 -0.927955 4 Cl pz 122 0.853447 4 Cl pz
116 -0.741344 4 Cl px 50 0.693016 2 C px
82 0.615558 3 Cl py 120 0.573604 4 Cl px
Vector 58 Occ=0.000000D+00 E= 5.969437D-01
MO Center= 3.8D-01, 8.1D-03, 3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.264080 4 Cl s 118 -1.581350 4 Cl pz
52 -1.481735 2 C pz 49 -1.334563 2 C s
22 -1.160303 1 S s 83 -1.094783 3 Cl pz
116 -0.798367 4 Cl px 50 -0.777200 2 C px
135 0.674614 5 H s 84 -0.621041 3 Cl s
Vector 59 Occ=0.000000D+00 E= 6.075023D-01
MO Center= -3.1D-01, -2.1D-01, -4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.882427 2 C s 84 -4.072110 3 Cl s
119 -3.765757 4 Cl s 22 -2.958646 1 S s
51 -2.685562 2 C py 135 -2.491647 5 H s
136 2.311130 5 H s 21 -1.766289 1 S pz
20 -1.436972 1 S py 25 1.387346 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.363637D-01
MO Center= 6.4D-01, 2.0D-01, 3.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.090726 2 C px 46 1.020373 2 C px
117 0.942098 4 Cl py 118 0.899555 4 Cl pz
82 0.758240 3 Cl py 122 -0.580667 4 Cl pz
114 -0.551359 4 Cl py 83 -0.545675 3 Cl pz
119 0.538016 4 Cl s 81 -0.531132 3 Cl px
Vector 61 Occ=0.000000D+00 E= 6.450102D-01
MO Center= 9.1D-01, 2.1D-02, -7.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.369348 2 C s 22 3.236020 1 S s
136 -2.025952 5 H s 84 1.560766 3 Cl s
51 1.448671 2 C py 81 1.312741 3 Cl px
85 -1.289173 3 Cl px 83 1.188636 3 Cl pz
82 1.100718 3 Cl py 117 1.080607 4 Cl py
Vector 62 Occ=0.000000D+00 E= 6.535034D-01
MO Center= 5.6D-01, 1.3D-01, -5.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.992758 2 C s 119 -2.309532 4 Cl s
51 -1.534529 2 C py 84 -1.406366 3 Cl s
82 -1.232882 3 Cl py 45 -1.117383 2 C s
117 1.061340 4 Cl py 86 0.984964 3 Cl py
22 -0.974394 1 S s 121 -0.850915 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.569034D-01
MO Center= 1.0D+00, -3.3D-02, 8.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.794612 4 Cl px 120 -1.374216 4 Cl px
85 0.981862 3 Cl px 81 -0.960995 3 Cl px
118 -0.862369 4 Cl pz 49 0.773577 2 C s
122 0.748034 4 Cl pz 84 -0.730163 3 Cl s
113 -0.726565 4 Cl px 25 -0.470528 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.656248D-01
MO Center= 5.1D-01, 3.2D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.668486 2 C s 22 -2.060771 1 S s
136 1.656933 5 H s 84 -1.508456 3 Cl s
45 1.420109 2 C s 119 -1.284061 4 Cl s
82 -1.201226 3 Cl py 83 -1.095393 3 Cl pz
86 0.851351 3 Cl py 118 0.779211 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.727998D-01
MO Center= 3.4D-01, 8.7D-02, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.618112 2 C s 46 1.222926 2 C px
117 -1.003480 4 Cl py 50 -0.841258 2 C px
119 -0.780927 4 Cl s 81 0.755080 3 Cl px
135 -0.716494 5 H s 121 0.669727 4 Cl py
51 -0.645973 2 C py 24 -0.640820 1 S py
Vector 66 Occ=0.000000D+00 E= 6.947880D-01
MO Center= 2.9D-01, 1.1D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.475803 2 C pz 119 -1.242581 4 Cl s
22 1.204341 1 S s 49 0.853229 2 C s
83 0.689472 3 Cl pz 52 -0.632143 2 C pz
116 0.576793 4 Cl px 117 -0.569772 4 Cl py
118 0.521043 4 Cl pz 135 -0.480246 5 H s
Vector 67 Occ=0.000000D+00 E= 7.223631D-01
MO Center= 2.3D-01, -3.3D-02, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.269732 2 C s 22 -2.683641 1 S s
119 -2.279682 4 Cl s 84 -1.867259 3 Cl s
136 1.827376 5 H s 135 -1.726543 5 H s
51 -1.370105 2 C py 20 -1.180315 1 S py
21 -1.182719 1 S pz 25 1.086598 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.390433D-01
MO Center= 6.2D-01, -2.6D-03, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.961754 2 C s 22 -1.717328 1 S s
84 -1.422359 3 Cl s 136 1.017522 5 H s
21 -0.793544 1 S pz 48 -0.710068 2 C pz
25 0.569205 1 S pz 51 -0.537998 2 C py
135 -0.523648 5 H s 83 -0.501459 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.481919D-01
MO Center= 1.6D-01, 5.8D-02, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.407267 4 Cl s 49 3.242673 2 C s
22 1.926825 1 S s 84 -1.160855 3 Cl s
48 1.127255 2 C pz 50 1.012273 2 C px
6 -0.895796 1 S s 118 0.880423 4 Cl pz
51 -0.817655 2 C py 116 0.754403 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.654741D-01
MO Center= 2.9D-01, 6.7D-02, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.101283 3 Cl s 49 -2.115057 2 C s
22 -1.662377 1 S s 48 1.093909 2 C pz
83 0.853087 3 Cl pz 46 -0.793448 2 C px
19 -0.778901 1 S px 6 0.754519 1 S s
87 0.737255 3 Cl pz 136 0.718403 5 H s
Vector 71 Occ=0.000000D+00 E= 7.997609D-01
MO Center= -9.1D-01, -2.0D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.191991 3 Cl s 49 3.050831 2 C s
6 -2.258964 1 S s 22 1.275467 1 S s
135 1.162377 5 H s 50 1.150455 2 C px
5 0.887919 1 S s 87 -0.812886 3 Cl pz
46 -0.768218 2 C px 51 -0.755887 2 C py
Vector 72 Occ=0.000000D+00 E= 8.610515D-01
MO Center= -5.3D-02, -7.9D-02, 5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.226488 1 S s 48 1.004216 2 C pz
84 0.913902 3 Cl s 119 -0.838777 4 Cl s
21 -0.816587 1 S pz 83 0.807460 3 Cl pz
6 -0.676893 1 S s 85 -0.621364 3 Cl px
117 -0.614765 4 Cl py 118 0.597507 4 Cl pz
Vector 73 Occ=0.000000D+00 E= 8.798030D-01
MO Center= 3.9D-01, 2.5D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.120013 2 C s 119 -3.296641 4 Cl s
22 -2.147692 1 S s 84 -1.200677 3 Cl s
51 -0.991462 2 C py 47 -0.898213 2 C py
122 0.881066 4 Cl pz 116 0.840659 4 Cl px
46 0.794551 2 C px 48 0.666764 2 C pz
Vector 74 Occ=0.000000D+00 E= 8.840473D-01
MO Center= -8.7D-02, 3.8D-01, -7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.073595 2 C s 84 -4.178102 3 Cl s
22 -3.994507 1 S s 119 -2.608213 4 Cl s
51 -1.554444 2 C py 46 1.503390 2 C px
136 1.414338 5 H s 47 -0.994856 2 C py
6 0.881092 1 S s 87 -0.884536 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.094110D-01
MO Center= -2.3D-01, 3.9D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.844759 2 C s 22 -5.117464 1 S s
84 -4.642856 3 Cl s 119 -2.531672 4 Cl s
51 -2.123078 2 C py 47 -1.637155 2 C py
6 -1.388752 1 S s 23 -1.190148 1 S px
87 -1.167172 3 Cl pz 135 1.063845 5 H s
Vector 76 Occ=0.000000D+00 E= 9.506384D-01
MO Center= 2.7D-01, 2.9D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.537511 2 C s 119 -4.426973 4 Cl s
84 -3.571705 3 Cl s 6 -2.705475 1 S s
50 2.296817 2 C px 46 -1.799135 2 C px
51 -1.391303 2 C py 45 1.098114 2 C s
24 0.901261 1 S py 20 -0.870501 1 S py
Vector 77 Occ=0.000000D+00 E= 9.574103D-01
MO Center= -1.2D+00, -3.3D-01, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.513203 2 C s 119 -1.980436 4 Cl s
6 -1.327442 1 S s 84 -1.291051 3 Cl s
134 1.190177 5 H s 51 -0.968147 2 C py
25 -0.876623 1 S pz 50 0.852998 2 C px
21 0.821040 1 S pz 46 -0.793911 2 C px
Vector 78 Occ=0.000000D+00 E= 9.735724D-01
MO Center= 1.2D-01, 4.1D-01, -4.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.901236 3 Cl s 49 -3.840105 2 C s
52 2.546649 2 C pz 22 1.756132 1 S s
48 -1.565961 2 C pz 68 -1.406830 3 Cl s
136 -1.282807 5 H s 119 -1.106904 4 Cl s
25 -1.007204 1 S pz 103 0.894435 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.036252D+00
MO Center= -1.2D+00, -4.5D-02, -5.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.954677 2 C s 84 -6.440861 3 Cl s
22 -6.169392 1 S s 119 -5.437961 4 Cl s
6 -4.914919 1 S s 51 -4.778052 2 C py
5 2.117100 1 S s 19 -1.730042 1 S px
122 1.309371 4 Cl pz 87 -1.281692 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.044444D+00
MO Center= -1.4D+00, -7.3D-01, -6.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.294306 2 C s 119 -1.283583 4 Cl s
141 0.966020 5 H py 48 -0.797365 2 C pz
6 -0.683027 1 S s 140 -0.644796 5 H px
51 -0.557928 2 C py 52 0.533122 2 C pz
68 -0.486577 3 Cl s 22 -0.464819 1 S s
Vector 81 Occ=0.000000D+00 E= 1.080495D+00
MO Center= -1.2D+00, -5.2D-01, -7.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.812515 2 C s 84 -3.562471 3 Cl s
6 -2.474107 1 S s 19 -1.265463 1 S px
22 -1.162772 1 S s 5 1.083770 1 S s
135 1.065635 5 H s 45 0.983833 2 C s
52 -0.987392 2 C pz 87 -0.968262 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.185022D+00
MO Center= -6.7D-02, 6.1D-02, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.397553 2 C s 22 -5.057988 1 S s
45 -3.433289 2 C s 6 2.087815 1 S s
23 -1.759596 1 S px 51 -1.727693 2 C py
41 1.666160 2 C s 102 1.252056 4 Cl s
84 -1.160979 3 Cl s 47 1.117770 2 C py
Vector 83 Occ=0.000000D+00 E= 1.256430D+00
MO Center= -1.3D-01, 2.9D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.587824 2 C s 22 -2.169323 1 S s
84 -1.938190 3 Cl s 47 -1.011284 2 C py
62 -0.938003 2 C d 2 51 -0.900944 2 C py
103 -0.817488 4 Cl s 45 -0.726705 2 C s
52 -0.562692 2 C pz 23 -0.528949 1 S px
Vector 84 Occ=0.000000D+00 E= 1.267761D+00
MO Center= 8.0D-02, 4.4D-01, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.158538 1 S s 60 1.003555 2 C d 0
49 -0.896674 2 C s 46 -0.536462 2 C px
62 -0.476159 2 C d 2 50 0.447877 2 C px
58 0.449200 2 C d -2 130 0.433249 4 Cl d 0
6 0.399430 1 S s 95 0.373092 3 Cl d 0
Vector 85 Occ=0.000000D+00 E= 1.292453D+00
MO Center= 7.8D-02, 1.8D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.532881 3 Cl s 49 2.380853 2 C s
68 1.327409 3 Cl s 103 -1.212299 4 Cl s
102 1.204271 4 Cl s 67 -1.195524 3 Cl s
119 0.999623 4 Cl s 87 -0.983176 3 Cl pz
59 0.794792 2 C d -1 22 -0.714760 1 S s
Vector 86 Occ=0.000000D+00 E= 1.318766D+00
MO Center= -5.5D-02, 1.5D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.899837 4 Cl s 68 1.482840 3 Cl s
49 -1.461414 2 C s 67 -1.379375 3 Cl s
84 -1.332111 3 Cl s 103 -1.282216 4 Cl s
102 1.000253 4 Cl s 45 0.731238 2 C s
52 -0.732562 2 C pz 61 0.674445 2 C d 1
Vector 87 Occ=0.000000D+00 E= 1.435641D+00
MO Center= 5.1D-02, 2.4D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.980650 2 C s 6 -3.575541 1 S s
47 -2.569091 2 C py 68 -2.342611 3 Cl s
103 -2.229967 4 Cl s 41 -1.855124 2 C s
49 1.693674 2 C s 19 -1.371533 1 S px
67 1.314293 3 Cl s 102 1.278469 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.505334D+00
MO Center= -8.5D-01, -3.7D-01, -5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.784881 1 S s 46 2.338182 2 C px
103 -2.072075 4 Cl s 142 -2.081752 5 H pz
135 -2.057724 5 H s 18 -2.016661 1 S pz
134 -1.984602 5 H s 22 -1.544700 1 S s
45 1.328077 2 C s 68 -1.325443 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.533821D+00
MO Center= -3.9D-02, 3.9D-01, -4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.225577 3 Cl s 48 3.218523 2 C pz
84 -1.815538 3 Cl s 46 -1.783357 2 C px
83 1.524298 3 Cl pz 67 -1.496786 3 Cl s
61 -1.314292 2 C d 1 52 -1.159371 2 C pz
45 -1.091288 2 C s 103 -1.018194 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.547772D+00
MO Center= -3.5D-01, -1.7D-02, 9.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.546069 4 Cl s 46 -2.294027 2 C px
119 -1.965987 4 Cl s 48 -1.817596 2 C pz
142 -1.613650 5 H pz 134 -1.596954 5 H s
135 -1.593352 5 H s 18 -1.503760 1 S pz
102 -1.422236 4 Cl s 17 -1.105170 1 S py
Vector 91 Occ=0.000000D+00 E= 1.899702D+00
MO Center= -1.7D+00, -5.0D-01, 6.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.319826 2 C s 17 1.660466 1 S py
14 -1.438651 1 S py 22 -1.063716 1 S s
20 -1.038809 1 S py 16 -1.012853 1 S px
13 0.885919 1 S px 84 -0.861409 3 Cl s
18 -0.691939 1 S pz 15 0.643556 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.994384D+00
MO Center= -1.7D+00, -4.4D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.317148 2 C s 18 3.234800 1 S pz
84 -2.279156 3 Cl s 6 -2.033222 1 S s
22 -1.951755 1 S s 134 1.823943 5 H s
15 -1.780408 1 S pz 119 -1.603356 4 Cl s
51 -1.384069 2 C py 21 -1.184466 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.120687D+00
MO Center= -1.5D+00, -3.9D-01, 8.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.667934 1 S px 6 2.577131 1 S s
45 -2.179955 2 C s 17 1.883302 1 S py
22 -1.712910 1 S s 13 -1.547870 1 S px
46 1.475040 2 C px 47 1.411756 2 C py
50 -1.109393 2 C px 84 1.088673 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.384965D+00
MO Center= -1.4D+00, -4.2D-01, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.012479 2 C s 119 -0.842871 4 Cl s
28 -0.813619 1 S d 0 33 0.710627 1 S d 0
26 -0.520952 1 S d -2 134 -0.432274 5 H s
29 0.392343 1 S d 1 76 0.382382 3 Cl py
79 -0.381742 3 Cl py 31 0.359756 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.399471D+00
MO Center= -1.5D+00, -4.5D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.912153 1 S d -1 32 -0.802935 1 S d -1
6 -0.773317 1 S s 49 0.757345 2 C s
134 0.671203 5 H s 22 -0.417539 1 S s
29 0.418567 1 S d 1 21 0.395000 1 S pz
119 -0.388845 4 Cl s 34 -0.322069 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.426430D+00
MO Center= -1.2D+00, -3.8D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.606421 2 C s 30 0.889062 1 S d 2
35 -0.677269 1 S d 2 22 -0.639818 1 S s
84 -0.628711 3 Cl s 114 -0.480019 4 Cl py
111 0.476878 4 Cl py 119 -0.408204 4 Cl s
110 0.395495 4 Cl px 27 0.392421 1 S d -1
Vector 97 Occ=0.000000D+00 E= 2.465101D+00
MO Center= 7.5D-01, 6.8D-02, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.081429 3 Cl py 76 1.019201 3 Cl py
115 0.943995 4 Cl pz 112 -0.882904 4 Cl pz
80 0.831542 3 Cl pz 78 0.802837 3 Cl px
77 -0.767756 3 Cl pz 75 -0.760002 3 Cl px
114 0.762016 4 Cl py 111 -0.724788 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.480363D+00
MO Center= 2.2D-01, 3.9D-02, -9.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.301610 3 Cl py 76 1.212075 3 Cl py
78 -1.097674 3 Cl px 75 1.037513 3 Cl px
82 0.756839 3 Cl py 81 0.729920 3 Cl px
22 0.584656 1 S s 49 -0.557600 2 C s
136 -0.557273 5 H s 70 -0.479791 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.494273D+00
MO Center= 4.3D-01, -1.1D-01, 9.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.594340 4 Cl py 111 1.465487 4 Cl py
49 -0.977355 2 C s 117 0.857800 4 Cl py
113 -0.667082 4 Cl px 110 0.636518 4 Cl px
6 0.618744 1 S s 84 0.608714 3 Cl s
105 -0.578514 4 Cl py 115 0.557872 4 Cl pz
Vector 100 Occ=0.000000D+00 E= 2.510511D+00
MO Center= 6.6D-01, -5.2D-02, 7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.443577 2 C s 113 -1.135237 4 Cl px
78 -1.065697 3 Cl px 110 1.053177 4 Cl px
75 0.965645 3 Cl px 115 0.820089 4 Cl pz
112 -0.771638 4 Cl pz 79 0.758897 3 Cl py
76 -0.685676 3 Cl py 84 -0.683566 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.520545D+00
MO Center= -4.3D-01, -1.9D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.091632 2 C s 22 -1.298780 1 S s
84 -1.149665 3 Cl s 80 0.885976 3 Cl pz
77 -0.788147 3 Cl pz 6 -0.665257 1 S s
114 -0.626482 4 Cl py 79 0.614750 3 Cl py
34 -0.575227 1 S d 1 29 0.567663 1 S d 1
Vector 102 Occ=0.000000D+00 E= 2.567753D+00
MO Center= -2.5D-01, -1.1D-01, -4.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.165219 2 C s 134 -1.149777 5 H s
46 -0.891046 2 C px 17 -0.872300 1 S py
16 -0.823289 1 S px 6 -0.809671 1 S s
31 -0.811452 1 S d -2 33 0.660492 1 S d 0
26 0.653648 1 S d -2 18 -0.580746 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.585320D+00
MO Center= 4.5D-01, 1.7D-02, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.782401 3 Cl pz 134 0.735302 5 H s
78 0.728773 3 Cl px 119 -0.723088 4 Cl s
77 0.609240 3 Cl pz 92 -0.611015 3 Cl d 2
52 0.604847 2 C pz 75 -0.590672 3 Cl px
48 -0.583208 2 C pz 68 -0.576863 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.590505D+00
MO Center= 4.6D-01, -4.6D-02, 4.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.339485 4 Cl px 110 -1.092244 4 Cl px
115 1.055587 4 Cl pz 48 0.899671 2 C pz
112 -0.829629 4 Cl pz 103 -0.779073 4 Cl s
119 0.722862 4 Cl s 52 -0.718482 2 C pz
46 0.691624 2 C px 78 -0.634320 3 Cl px
Vector 105 Occ=0.000000D+00 E= 2.614526D+00
MO Center= 6.5D-01, 1.3D-01, -7.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.380387 2 C s 84 -0.719109 3 Cl s
119 -0.658227 4 Cl s 80 0.600640 3 Cl pz
92 -0.535940 3 Cl d 2 77 -0.481724 3 Cl pz
89 -0.466289 3 Cl d -1 46 -0.455733 2 C px
22 -0.447910 1 S s 88 -0.435705 3 Cl d -2
Vector 106 Occ=0.000000D+00 E= 2.620794D+00
MO Center= 8.4D-01, 4.0D-02, 9.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.493019 2 C s 84 -1.171624 3 Cl s
119 -1.110579 4 Cl s 22 -0.855453 1 S s
80 0.710209 3 Cl pz 51 -0.700163 2 C py
115 -0.673281 4 Cl pz 127 -0.675361 4 Cl d 2
77 -0.581727 3 Cl pz 136 0.580442 5 H s
Vector 107 Occ=0.000000D+00 E= 2.634903D+00
MO Center= 4.2D-01, 1.1D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.859113 2 C pz 80 0.700212 3 Cl pz
78 -0.653674 3 Cl px 49 0.614046 2 C s
68 0.538898 3 Cl s 77 -0.521478 3 Cl pz
18 -0.510127 1 S pz 75 0.499900 3 Cl px
34 0.461230 1 S d 1 84 -0.447012 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.671759D+00
MO Center= 2.8D-01, -5.6D-02, 8.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.266500 1 S s 134 1.246795 5 H s
45 -1.054624 2 C s 47 0.775544 2 C py
6 0.767365 1 S s 16 0.747004 1 S px
46 0.685733 2 C px 17 0.653930 1 S py
49 -0.541101 2 C s 123 0.523560 4 Cl d -2
Vector 109 Occ=0.000000D+00 E= 2.705751D+00
MO Center= 4.1D-01, 2.3D-02, -6.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.124071 5 H s 6 -0.839457 1 S s
84 0.563950 3 Cl s 89 0.535667 3 Cl d -1
48 -0.502322 2 C pz 18 0.491249 1 S pz
88 -0.477012 3 Cl d -2 94 -0.426977 3 Cl d -1
133 -0.403072 5 H s 52 0.399607 2 C pz
Vector 110 Occ=0.000000D+00 E= 2.743464D+00
MO Center= 6.6D-01, -2.1D-02, -4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.132211 2 C s 22 -1.125019 1 S s
80 -0.723258 3 Cl pz 115 0.647914 4 Cl pz
47 -0.611233 2 C py 134 -0.584328 5 H s
46 0.568350 2 C px 77 0.536465 3 Cl pz
112 -0.503476 4 Cl pz 123 0.470830 4 Cl d -2
Vector 111 Occ=0.000000D+00 E= 2.751049D+00
MO Center= 5.9D-01, -1.8D-02, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.461986 2 C s 119 -0.857203 4 Cl s
84 -0.737259 3 Cl s 134 -0.734068 5 H s
127 0.588515 4 Cl d 2 126 -0.484889 4 Cl d 1
132 -0.478793 4 Cl d 2 50 0.476144 2 C px
46 -0.418108 2 C px 115 -0.410005 4 Cl pz
Vector 112 Occ=0.000000D+00 E= 2.772480D+00
MO Center= 6.9D-01, 1.4D-01, 5.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.275692 2 C pz 52 -0.657444 2 C pz
84 -0.640652 3 Cl s 125 -0.634373 4 Cl d 0
68 0.604384 3 Cl s 80 0.591371 3 Cl pz
103 -0.579290 4 Cl s 115 0.523073 4 Cl pz
130 0.498265 4 Cl d 0 90 0.492470 3 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.784703D+00
MO Center= 5.1D-01, 1.9D-02, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.125239 2 C s 84 -1.538115 3 Cl s
134 1.175000 5 H s 6 -1.037991 1 S s
48 -0.988544 2 C pz 46 -0.652153 2 C px
103 0.648656 4 Cl s 118 -0.635603 4 Cl pz
22 -0.595281 1 S s 83 -0.542439 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.837554D+00
MO Center= -3.7D-01, -2.2D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.920564 5 H s 6 -1.888593 1 S s
49 1.703793 2 C s 18 1.353795 1 S pz
119 -1.294638 4 Cl s 133 -1.127195 5 H s
142 0.947307 5 H pz 68 0.916540 3 Cl s
46 -0.868572 2 C px 135 -0.812825 5 H s
Vector 115 Occ=0.000000D+00 E= 2.884990D+00
MO Center= -1.2D-01, 2.6D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.228534 2 C s 84 -2.978735 3 Cl s
45 2.406597 2 C s 119 -2.358452 4 Cl s
22 -2.325473 1 S s 6 -2.193914 1 S s
47 -1.899961 2 C py 134 1.488274 5 H s
51 -1.476970 2 C py 103 -1.173677 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.185467D+00
MO Center= -3.0D-01, 3.7D-01, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.238812 2 C s 6 -2.095132 1 S s
49 -1.915766 2 C s 43 -1.539343 2 C py
16 -1.392564 1 S px 22 1.374064 1 S s
39 1.075536 2 C py 17 -0.927148 1 S py
103 -0.780004 4 Cl s 31 -0.730510 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.324298D+00
MO Center= 3.5D-02, 4.5D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.045268 2 C s 42 -1.656936 2 C px
103 1.406809 4 Cl s 45 -1.268496 2 C s
38 1.120313 2 C px 115 -1.072865 4 Cl pz
68 0.958664 3 Cl s 84 -0.884056 3 Cl s
80 0.868045 3 Cl pz 46 -0.760066 2 C px
Vector 118 Occ=0.000000D+00 E= 3.382798D+00
MO Center= -1.2D-03, 4.9D-01, -9.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.829921 3 Cl s 44 1.623296 2 C pz
80 1.305896 3 Cl pz 40 -1.110316 2 C pz
61 -1.006473 2 C d 1 103 -0.993218 4 Cl s
48 0.977871 2 C pz 78 -0.861694 3 Cl px
134 -0.802754 5 H s 77 -0.721606 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.589287D+00
MO Center= -1.8D-01, 6.4D-01, 4.6D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.115166 2 C d 2 62 -0.801786 2 C d 2
45 0.606182 2 C s 6 -0.558757 1 S s
47 -0.530586 2 C py 16 -0.474011 1 S px
49 0.308461 2 C s 55 -0.295329 2 C d 0
84 -0.292635 3 Cl s 35 -0.282907 1 S d 2
Vector 120 Occ=0.000000D+00 E= 3.607108D+00
MO Center= -1.5D-01, 5.8D-01, 7.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.887031 2 C d 0 45 0.716443 2 C s
103 -0.657742 4 Cl s 60 -0.572811 2 C d 0
115 0.558469 4 Cl pz 49 -0.515013 2 C s
56 -0.492033 2 C d 1 58 -0.419814 2 C d -2
53 0.406210 2 C d -2 112 -0.389110 4 Cl pz
Vector 121 Occ=0.000000D+00 E= 3.628765D+00
MO Center= -1.3D-01, 6.0D-01, -4.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.162156 3 Cl s 45 -0.907690 2 C s
59 -0.853078 2 C d -1 80 0.818494 3 Cl pz
48 0.799048 2 C pz 54 0.781791 2 C d -1
18 -0.625326 1 S pz 6 0.619070 1 S s
56 -0.604442 2 C d 1 77 -0.505022 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.732396D+00
MO Center= -1.5D-01, 6.3D-01, 3.8D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.005689 1 S s 46 0.983436 2 C px
84 0.884327 3 Cl s 48 -0.857966 2 C pz
49 -0.856402 2 C s 68 -0.805498 3 Cl s
58 -0.744254 2 C d -2 53 0.668386 2 C d -2
56 -0.620207 2 C d 1 61 0.575961 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.740565D+00
MO Center= -2.4D-01, 5.6D-01, -3.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.414097 2 C s 6 -1.184330 1 S s
46 -1.050653 2 C px 48 -0.957183 2 C pz
103 0.946519 4 Cl s 58 0.843368 2 C d -2
119 -0.846617 4 Cl s 53 -0.821349 2 C d -2
59 0.622737 2 C d -1 54 -0.605693 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.920864D+00
MO Center= -1.6D+00, -9.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.005718 5 H py 141 -0.648878 5 H py
137 -0.576740 5 H px 119 0.560773 4 Cl s
139 -0.454617 5 H pz 49 -0.428843 2 C s
140 0.392140 5 H px 142 0.329224 5 H pz
20 0.238289 1 S py 48 -0.221661 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.000759D+00
MO Center= -1.5D+00, -9.6D-01, -1.2D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.035823 1 S s 142 -0.911857 5 H pz
137 -0.887392 5 H px 139 0.888573 5 H pz
22 -0.732738 1 S s 140 0.655965 5 H px
135 -0.650525 5 H s 136 0.578618 5 H s
18 -0.491373 1 S pz 134 -0.391438 5 H s
Vector 126 Occ=0.000000D+00 E= 4.087722D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.174507 1 S s 135 -1.178744 5 H s
142 -0.985297 5 H pz 139 0.811953 5 H pz
138 0.725226 5 H py 141 -0.708309 5 H py
119 -0.673487 4 Cl s 137 0.668089 5 H px
84 0.624825 3 Cl s 18 -0.579616 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.262377D+00
MO Center= -1.7D+00, -5.0D-01, 5.6D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.179535 2 C s 4 3.014835 1 S s
3 -2.562107 1 S s 5 -1.908022 1 S s
84 1.413804 3 Cl s 6 1.206315 1 S s
119 1.090190 4 Cl s 51 0.863494 2 C py
2 0.456690 1 S s 22 0.419755 1 S s
Vector 128 Occ=0.000000D+00 E= 1.011790D+01
MO Center= 7.4D-01, 1.8D-01, -1.5D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.152730 3 Cl s 65 -2.654343 3 Cl s
67 -2.029315 3 Cl s 68 1.758810 3 Cl s
49 -0.959232 2 C s 22 0.898757 1 S s
84 -0.803538 3 Cl s 45 -0.702435 2 C s
64 0.479252 3 Cl s 83 0.433331 3 Cl pz
Vector 129 Occ=0.000000D+00 E= 1.012559D+01
MO Center= 9.3D-01, -5.3D-02, 1.4D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.149297 4 Cl s 100 -2.653597 4 Cl s
102 -2.011267 4 Cl s 103 1.692323 4 Cl s
49 -1.546719 2 C s 22 1.252902 1 S s
84 1.099593 3 Cl s 119 -0.879064 4 Cl s
52 0.554558 2 C pz 45 -0.478894 2 C s
Vector 130 Occ=0.000000D+00 E= 1.768225D+01
MO Center= -1.7D+00, -5.0D-01, 7.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.094032 1 S py 8 -0.963690 1 S py
14 -0.755705 1 S py 10 -0.702843 1 S px
49 0.678424 2 C s 7 0.619146 1 S px
13 0.483883 1 S px 17 0.484278 1 S py
12 -0.451998 1 S pz 9 0.398148 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781274D+01
MO Center= -1.7D+00, -5.0D-01, 7.5D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.509127 2 C s 12 1.313026 1 S pz
9 -1.146294 1 S pz 15 -0.964449 1 S pz
18 0.887740 1 S pz 84 -0.637509 3 Cl s
22 -0.565857 1 S s 6 -0.500195 1 S s
119 -0.485587 4 Cl s 134 0.395695 5 H s
Vector 132 Occ=0.000000D+00 E= 1.794010D+01
MO Center= -1.7D+00, -5.0D-01, 7.0D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.174473 1 S px 7 -1.014970 1 S px
13 -0.926621 1 S px 16 0.907901 1 S px
6 0.822260 1 S s 11 0.774955 1 S py
45 -0.760967 2 C s 8 -0.669653 1 S py
17 0.623909 1 S py 14 -0.614374 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364492D+01
MO Center= -1.9D-01, 6.5D-01, 4.5D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183529 2 C s 36 2.027249 2 C s
49 1.771028 2 C s 45 -0.927340 2 C s
22 -0.790941 1 S s 41 0.601272 2 C s
84 -0.508923 3 Cl s 119 -0.468637 4 Cl s
51 -0.402881 2 C py 23 -0.239409 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611723D+01
MO Center= 8.2D-01, 8.5D-02, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.898370 3 Cl py 70 1.878856 3 Cl py
109 -1.598329 4 Cl pz 106 -1.581529 4 Cl pz
74 -1.335651 3 Cl pz 76 -1.333032 3 Cl py
71 -1.321774 3 Cl pz 108 -1.285780 4 Cl py
105 -1.272414 4 Cl py 72 -1.179205 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616678D+01
MO Center= 8.6D-01, 3.3D-02, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.668106 4 Cl py 105 2.641534 4 Cl py
73 2.079491 3 Cl py 70 2.059044 3 Cl py
111 -1.878192 4 Cl py 76 -1.465175 3 Cl py
114 0.985260 4 Cl py 79 0.770025 3 Cl py
49 0.611240 2 C s 109 0.499079 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621276D+01
MO Center= 8.6D-01, 3.6D-02, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.978085 4 Cl px 104 -1.959211 4 Cl px
73 1.866259 3 Cl py 70 1.848746 3 Cl py
108 -1.456963 4 Cl py 105 -1.443093 4 Cl py
110 1.397669 4 Cl px 76 -1.320250 3 Cl py
109 1.205720 4 Cl pz 106 1.194180 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623703D+01
MO Center= 8.1D-01, 1.2D-01, -5.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.617469 3 Cl px 69 2.593428 3 Cl px
75 -1.854126 3 Cl px 107 1.659897 4 Cl px
104 1.644385 4 Cl px 110 -1.173555 4 Cl px
74 1.038951 3 Cl pz 71 1.029513 3 Cl pz
78 0.991755 3 Cl px 109 -0.847153 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.697120D+01
MO Center= 8.6D-01, 4.0D-02, 4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.987978 4 Cl pz 109 1.992712 4 Cl pz
104 1.945708 4 Cl px 107 1.950410 4 Cl px
112 -1.499625 4 Cl pz 110 -1.466234 4 Cl px
71 1.423071 3 Cl pz 74 1.425951 3 Cl pz
69 -1.375843 3 Cl px 72 -1.378849 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.721337D+01
MO Center= 7.8D-01, 1.2D-01, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.669260 3 Cl pz 74 2.669966 3 Cl pz
77 -2.039300 3 Cl pz 106 -1.804226 4 Cl pz
109 -1.805217 4 Cl pz 80 1.367047 3 Cl pz
112 1.372400 4 Cl pz 69 -1.110883 3 Cl px
72 -1.111075 3 Cl px 45 -1.059163 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895663D+02
MO Center= -1.7D+00, -5.0D-01, 7.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880605 1 S s 1 -1.538783 1 S s
3 -1.365067 1 S s 4 0.911212 1 S s
49 -0.713400 2 C s 5 -0.420117 1 S s
84 0.321843 3 Cl s 6 0.271252 1 S s
119 0.252304 4 Cl s 51 0.194043 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162207D+02
MO Center= 7.6D-01, 1.5D-01, -1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.774887 3 Cl s 63 -1.427332 3 Cl s
65 -1.345771 3 Cl s 66 0.918921 3 Cl s
99 -0.727117 4 Cl s 98 0.584775 4 Cl s
100 0.550966 4 Cl s 67 -0.430666 3 Cl s
101 -0.375491 4 Cl s 68 0.356714 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162314D+02
MO Center= 9.1D-01, -2.1D-02, 1.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.774843 4 Cl s 98 -1.427323 4 Cl s
100 -1.345590 4 Cl s 101 0.918794 4 Cl s
64 0.727236 3 Cl s 63 -0.584800 3 Cl s
65 -0.551715 3 Cl s 102 -0.433873 4 Cl s
49 -0.417145 2 C s 66 0.377479 3 Cl s
center of mass
--------------
x = 0.01688440 y = -0.07567576 z = -0.02122558
moments of inertia (a.u.)
------------------
609.458893324575 -107.462322254667 -21.144223582700
-107.462322254667 1061.820783429926 44.539222158814
-21.144223582700 44.539222158814 562.282547516249
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.134333 0.979128 0.979128 -2.092590
1 0 1 0 -0.419349 2.493867 2.493867 -5.407084
1 0 0 1 -0.390307 0.924279 0.924279 -2.238865
2 2 0 0 -42.348274 -149.095160 -149.095160 255.842045
2 1 1 0 0.033671 -28.146981 -28.146981 56.327634
2 1 0 1 0.251057 -6.599145 -6.599145 13.449347
2 0 2 0 -40.067259 -34.773205 -34.773205 29.479151
2 0 1 1 1.281378 10.390404 10.390404 -19.499430
2 0 0 2 -41.484837 -156.792428 -156.792428 272.100020
Line search:
step= 1.00 grad=-5.4D-05 hess= 6.7D-06 energy= -1357.278089 mode=restrict
new step= 4.00 predicted energy= -1357.278152
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 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.68111883 -0.49201015 0.06667922
2 C 6.0000 -0.18925447 0.65676912 0.05148334
3 Cl 17.0000 0.71100442 0.17909377 -1.52615583
4 Cl 17.0000 0.93364039 -0.06239985 1.43636448
5 H 1.0000 -1.55453325 -0.98358640 -1.16634542
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 245.6875528705
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.0783631382 -5.5394244773 -2.4888272289
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 379.6
Time prior to 1st pass: 379.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2778920861 -1.60D+03 7.59D-04 1.00D-03 380.9
d= 0,ls=0.0,diis 2 -1357.2781121914 -2.20D-04 1.16D-04 5.54D-05 382.2
d= 0,ls=0.0,diis 3 -1357.2781233290 -1.11D-05 7.07D-05 4.59D-05 383.6
d= 0,ls=0.0,diis 4 -1357.2781297612 -6.43D-06 3.49D-05 4.47D-06 384.9
d= 0,ls=0.0,diis 5 -1357.2781306003 -8.39D-07 2.40D-05 6.12D-07 386.2
d= 0,ls=0.0,diis 6 -1357.2781307351 -1.35D-07 1.19D-05 3.43D-08 387.6
d= 0,ls=0.0,diis 7 -1357.2781307502 -1.51D-08 7.65D-06 5.78D-09 388.9
Total DFT energy = -1357.278130750249
One electron energy = -2374.031613899969
Coulomb energy = 859.111771293890
Exchange-Corr. energy = -88.045841014630
Nuclear repulsion energy = 245.687552870459
Numeric. integr. density = 58.000004547941
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024884D+02
MO Center= 7.1D-01, 1.8D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024732D+02
MO Center= 9.3D-01, -6.2D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972543D+01
MO Center= -1.7D+00, -4.9D-01, 6.7D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046310D+01
MO Center= -1.9D-01, 6.6D-01, 5.1D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564139 2 C s 37 0.464425 2 C s
49 0.028454 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630307D+00
MO Center= 7.1D-01, 1.8D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616089 3 Cl s 65 0.496345 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050300 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.615013D+00
MO Center= 9.3D-01, -6.2D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616121 4 Cl s 100 0.496344 4 Cl s
99 -0.327302 4 Cl s 98 -0.121985 4 Cl s
102 0.050202 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091367D+00
MO Center= -1.7D+00, -4.9D-01, 6.5D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598037 1 S s 3 0.515943 1 S s
2 -0.320409 1 S s 1 -0.119721 1 S s
5 0.046676 1 S s 49 0.042272 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354618D+00
MO Center= 7.1D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.052875 3 Cl pz 69 -0.580955 3 Cl px
70 0.295284 3 Cl py 74 0.285409 3 Cl pz
72 -0.157482 3 Cl px 73 0.080042 3 Cl py
77 0.039289 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349219D+00
MO Center= 7.1D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.087487 3 Cl px 71 0.593225 3 Cl pz
72 0.294673 3 Cl px 74 0.160745 3 Cl pz
75 0.039308 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.348992D+00
MO Center= 7.1D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.203031 3 Cl py 73 0.325975 3 Cl py
71 -0.270760 3 Cl pz 69 0.120779 3 Cl px
74 -0.073368 3 Cl pz 76 0.043463 3 Cl py
72 0.032729 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.339124D+00
MO Center= 9.3D-01, -6.3D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.907098 4 Cl pz 104 0.719900 4 Cl px
105 -0.438439 4 Cl py 109 0.245887 4 Cl pz
107 0.195143 4 Cl px 108 -0.118845 4 Cl py
112 0.033828 4 Cl pz 110 0.026842 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.334035D+00
MO Center= 9.3D-01, -6.2D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.949744 4 Cl px 106 -0.791757 4 Cl pz
107 0.257349 4 Cl px 109 -0.214540 4 Cl pz
105 -0.078652 4 Cl py 110 0.034367 4 Cl px
112 -0.028657 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333729D+00
MO Center= 9.3D-01, -6.2D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.156080 4 Cl py 104 0.337978 4 Cl px
108 0.313252 4 Cl py 106 0.290559 4 Cl pz
107 0.091582 4 Cl px 109 0.078732 4 Cl pz
111 0.041777 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012779D+00
MO Center= -1.7D+00, -4.9D-01, 6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.479332 1 S pz 11 0.437801 1 S py
10 0.284137 1 S px 9 0.256368 1 S pz
8 0.234153 1 S py 7 0.151976 1 S px
15 0.037732 1 S pz 14 0.034708 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010288D+00
MO Center= -1.7D+00, -4.9D-01, 6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.510300 1 S px 12 -0.460446 1 S pz
7 0.273162 1 S px 9 -0.246475 1 S pz
11 0.172787 1 S py 8 0.092495 1 S py
13 0.040004 1 S px 15 -0.035630 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.006757D+00
MO Center= -1.7D+00, -4.9D-01, 6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.530087 1 S py 10 -0.401510 1 S px
8 0.283980 1 S py 12 -0.246111 1 S pz
7 -0.215101 1 S px 9 -0.131854 1 S pz
14 0.039592 1 S py 13 -0.030133 1 S px
Vector 17 Occ=2.000000D+00 E=-7.783606D-01
MO Center= 3.6D-01, 1.5D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.409922 3 Cl s 68 0.376880 3 Cl s
49 -0.301242 2 C s 102 0.280520 4 Cl s
66 -0.278338 3 Cl s 103 0.261142 4 Cl s
41 0.227502 2 C s 101 -0.191416 4 Cl s
5 0.158714 1 S s 22 0.144287 1 S s
Vector 18 Occ=2.000000D+00 E=-7.107542D-01
MO Center= 7.6D-01, 6.4D-02, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.489987 4 Cl s 103 0.445929 4 Cl s
67 -0.382264 3 Cl s 68 -0.348194 3 Cl s
101 -0.328614 4 Cl s 66 0.255577 3 Cl s
100 -0.163432 4 Cl s 65 0.127144 3 Cl s
99 0.083029 4 Cl s 49 -0.072607 2 C s
Vector 19 Occ=2.000000D+00 E=-6.505802D-01
MO Center= -1.1D+00, -3.5D-01, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.551271 1 S s 6 0.357735 1 S s
4 -0.316582 1 S s 67 -0.199517 3 Cl s
68 -0.189810 3 Cl s 102 -0.184010 4 Cl s
103 -0.172769 4 Cl s 3 -0.171518 1 S s
49 -0.153074 2 C s 66 0.132434 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.670662D-01
MO Center= -2.0D-01, 6.3D-03, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.386585 2 C s 45 0.346153 2 C s
49 -0.235680 2 C s 5 -0.208921 1 S s
103 -0.206176 4 Cl s 68 -0.201039 3 Cl s
102 -0.189745 4 Cl s 67 -0.176075 3 Cl s
6 -0.155712 1 S s 80 0.141361 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.233327D-01
MO Center= -6.6D-01, -1.8D-01, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.269504 1 S pz 80 -0.206061 3 Cl pz
134 -0.179484 5 H s 6 0.177776 1 S s
5 0.151983 1 S s 15 0.149457 1 S pz
68 0.142521 3 Cl s 78 0.141497 3 Cl px
17 0.136034 1 S py 71 0.134932 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.810644D-01
MO Center= 2.2D-01, 5.6D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.264383 4 Cl pz 78 0.243842 3 Cl px
106 0.171696 4 Cl pz 17 -0.169323 1 S py
42 0.154610 2 C px 69 -0.152411 3 Cl px
81 0.140846 3 Cl px 118 -0.138796 4 Cl pz
44 0.135425 2 C pz 114 0.136087 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.603379D-01
MO Center= -1.2D-01, 3.3D-02, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.329208 3 Cl py 49 -0.282189 2 C s
6 0.218782 1 S s 16 -0.214205 1 S px
70 -0.204327 3 Cl py 82 0.199325 3 Cl py
22 0.176053 1 S s 76 0.152122 3 Cl py
113 0.152103 4 Cl px 5 0.148354 1 S s
Vector 24 Occ=2.000000D+00 E=-2.442494D-01
MO Center= 1.7D-01, 1.0D-02, 4.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.274656 3 Cl pz 114 -0.272523 4 Cl py
18 0.173314 1 S pz 71 -0.173593 3 Cl pz
105 0.169101 4 Cl py 117 -0.165002 4 Cl py
6 0.164054 1 S s 83 0.163792 3 Cl pz
113 0.149784 4 Cl px 77 0.130253 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.000708D-01
MO Center= 4.5D-01, -4.3D-02, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.328903 4 Cl px 79 -0.275030 3 Cl py
114 0.230062 4 Cl py 116 0.227409 4 Cl px
17 0.203700 1 S py 104 -0.204315 4 Cl px
82 -0.192523 3 Cl py 70 0.167490 3 Cl py
117 0.161623 4 Cl py 110 0.154439 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.849348D-01
MO Center= 1.0D-01, -3.9D-02, -3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.329327 3 Cl px 81 0.236962 3 Cl px
114 -0.235825 4 Cl py 79 0.228043 3 Cl py
69 -0.202687 3 Cl px 18 -0.186801 1 S pz
82 0.174062 3 Cl py 117 -0.164631 4 Cl py
16 0.159305 1 S px 75 0.153906 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.749959D-01
MO Center= 7.3D-01, 5.3D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.375793 4 Cl pz 80 0.272830 3 Cl pz
118 0.269770 4 Cl pz 78 0.265020 3 Cl px
106 -0.229655 4 Cl pz 81 0.207871 3 Cl px
83 0.200479 3 Cl pz 113 -0.181443 4 Cl px
112 0.173128 4 Cl pz 71 -0.164886 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.390391D-01
MO Center= -8.6D-01, -2.4D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.376286 1 S px 17 -0.258008 1 S py
19 0.237164 1 S px 114 0.211489 4 Cl py
113 0.191308 4 Cl px 13 0.181708 1 S px
20 -0.181844 1 S py 117 0.168913 4 Cl py
116 0.154447 4 Cl px 79 0.144989 3 Cl py
Vector 29 Occ=2.000000D+00 E=-7.510117D-02
MO Center= -2.9D-01, 3.5D-01, 7.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.635033 2 C s 45 0.396818 2 C s
17 -0.277566 1 S py 47 0.277203 2 C py
22 -0.274957 1 S s 41 0.267539 2 C s
43 0.244204 2 C py 20 -0.207809 1 S py
114 -0.191817 4 Cl py 119 -0.192772 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.264421D-01
MO Center= -2.3D+00, -1.7D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.814487 1 S s 49 -4.775305 2 C s
136 -4.734957 5 H s 84 2.159854 3 Cl s
25 -1.673740 1 S pz 23 1.325089 1 S px
51 1.141295 2 C py 52 0.690542 2 C pz
85 -0.616042 3 Cl px 119 0.533801 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.585717D-01
MO Center= -5.8D-01, 6.5D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.571514 2 C s 84 -5.313908 3 Cl s
22 -5.248181 1 S s 51 -3.206477 2 C py
119 -2.792571 4 Cl s 87 -1.874920 3 Cl pz
23 -1.143018 1 S px 52 -1.122392 2 C pz
85 1.100850 3 Cl px 24 -0.900712 1 S py
Vector 32 Occ=0.000000D+00 E= 1.593639D-01
MO Center= -1.3D+00, -8.4D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.337524 3 Cl s 23 -2.134672 1 S px
136 -1.789707 5 H s 24 -1.626942 1 S py
87 1.523157 3 Cl pz 49 -1.482749 2 C s
50 -1.463721 2 C px 119 1.033608 4 Cl s
85 -1.003363 3 Cl px 52 0.907718 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.670730D-01
MO Center= 8.6D-01, -3.0D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.075889 1 S s 119 -1.612828 4 Cl s
49 -1.598314 2 C s 122 1.415822 4 Cl pz
50 1.264802 2 C px 84 1.185348 3 Cl s
136 -1.132671 5 H s 120 1.115710 4 Cl px
52 0.815040 2 C pz 51 0.767787 2 C py
Vector 34 Occ=0.000000D+00 E= 1.757387D-01
MO Center= -7.0D-01, 1.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.976026 2 C s 22 -5.181932 1 S s
119 -4.361425 4 Cl s 51 -2.465026 2 C py
136 2.137070 5 H s 122 1.453536 4 Cl pz
84 -1.329298 3 Cl s 52 1.229326 2 C pz
120 1.224982 4 Cl px 19 -0.911896 1 S px
Vector 35 Occ=0.000000D+00 E= 1.855164D-01
MO Center= -1.5D+00, -1.1D+00, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.769950 1 S py 25 -1.370728 1 S pz
119 -1.317495 4 Cl s 52 1.229068 2 C pz
50 0.984989 2 C px 20 -0.872268 1 S py
22 0.743492 1 S s 21 0.590747 1 S pz
85 -0.542957 3 Cl px 122 0.539539 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.998875D-01
MO Center= -8.2D-01, 9.9D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.149972 2 C s 22 -7.175970 1 S s
84 -4.526567 3 Cl s 136 3.725636 5 H s
51 -3.281676 2 C py 119 -3.269592 4 Cl s
25 3.153041 1 S pz 24 1.307495 1 S py
52 -1.298455 2 C pz 87 -1.258360 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.197379D-01
MO Center= 4.9D-01, -4.5D-02, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.545255 2 C s 22 -3.818189 1 S s
119 -2.547936 4 Cl s 84 -2.491655 3 Cl s
51 -2.317922 2 C py 23 -1.793117 1 S px
85 1.262180 3 Cl px 120 1.040957 4 Cl px
86 -0.638626 3 Cl py 87 -0.629982 3 Cl pz
Vector 38 Occ=0.000000D+00 E= 2.242644D-01
MO Center= 4.5D-01, -1.5D-03, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.586319 2 C s 22 -1.929010 1 S s
51 -1.159910 2 C py 86 1.152466 3 Cl py
121 1.033520 4 Cl py 24 -0.988006 1 S py
135 0.816272 5 H s 119 -0.727173 4 Cl s
87 -0.696018 3 Cl pz 117 -0.624228 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.293796D-01
MO Center= 4.7D-01, 1.8D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.851629 2 C s 136 -1.781582 5 H s
121 -1.529891 4 Cl py 87 -1.004229 3 Cl pz
23 -0.819847 1 S px 86 0.652536 3 Cl py
135 0.638261 5 H s 117 0.617295 4 Cl py
24 -0.605018 1 S py 22 0.587216 1 S s
Vector 40 Occ=0.000000D+00 E= 2.400028D-01
MO Center= -1.1D-01, 3.7D-01, 7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.176740 2 C s 22 -6.467824 1 S s
84 -5.890503 3 Cl s 51 -4.139159 2 C py
119 -3.747570 4 Cl s 136 2.775387 5 H s
122 2.083950 4 Cl pz 52 -1.902892 2 C pz
23 -1.644685 1 S px 50 1.456175 2 C px
Vector 41 Occ=0.000000D+00 E= 2.490411D-01
MO Center= -5.6D-01, 2.7D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.011976 1 S s 136 -4.456457 5 H s
50 2.837483 2 C px 25 -2.572481 1 S pz
51 1.550032 2 C py 86 -1.546757 3 Cl py
20 1.241661 1 S py 120 -1.224792 4 Cl px
19 1.123532 1 S px 23 -0.960743 1 S px
Vector 42 Occ=0.000000D+00 E= 2.525417D-01
MO Center= 7.9D-01, 2.5D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.851906 1 S pz 85 -1.524389 3 Cl px
120 1.477505 4 Cl px 84 -1.392018 3 Cl s
50 1.309407 2 C px 136 1.153583 5 H s
122 -1.090749 4 Cl pz 22 0.708589 1 S s
52 -0.670512 2 C pz 116 -0.608677 4 Cl px
Vector 43 Occ=0.000000D+00 E= 2.544431D-01
MO Center= 4.6D-01, 2.5D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.405112 5 H s 24 1.731802 1 S py
119 -1.737060 4 Cl s 25 1.591075 1 S pz
50 1.481444 2 C px 84 -1.347629 3 Cl s
87 1.303725 3 Cl pz 49 -1.293643 2 C s
22 -1.087419 1 S s 85 1.055596 3 Cl px
Vector 44 Occ=0.000000D+00 E= 2.709513D-01
MO Center= -7.9D-01, 1.3D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.561195 2 C s 22 -6.758366 1 S s
119 -3.721874 4 Cl s 52 3.047396 2 C pz
23 -1.978784 1 S px 136 1.988658 5 H s
121 -1.555698 4 Cl py 6 1.173918 1 S s
51 -1.014639 2 C py 120 0.877534 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.818707D-01
MO Center= -7.0D-01, 5.4D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.932698 1 S s 119 -4.790395 4 Cl s
52 4.332308 2 C pz 50 4.044244 2 C px
49 -2.812424 2 C s 136 -2.425523 5 H s
25 -1.843690 1 S pz 23 1.805049 1 S px
24 1.658216 1 S py 85 -1.363785 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.892688D-01
MO Center= -3.0D-01, 3.5D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.281493 3 Cl s 49 6.105533 2 C s
50 4.456462 2 C px 52 -3.000050 2 C pz
119 -2.384975 4 Cl s 24 1.919622 1 S py
136 1.671048 5 H s 25 1.526125 1 S pz
86 -1.411326 3 Cl py 87 -1.371512 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.995400D-01
MO Center= -5.3D-01, -1.5D-01, -9.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.457683 1 S s 84 -2.390327 3 Cl s
135 -2.340807 5 H s 21 -1.617753 1 S pz
119 1.444088 4 Cl s 52 -1.431320 2 C pz
121 1.373012 4 Cl py 49 -1.191640 2 C s
51 -0.910824 2 C py 23 0.899961 1 S px
Vector 48 Occ=0.000000D+00 E= 3.252043D-01
MO Center= 5.5D-01, -1.4D-02, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.744125 2 C s 84 -8.555550 3 Cl s
119 -7.890893 4 Cl s 22 5.259581 1 S s
50 4.043392 2 C px 87 -2.537762 3 Cl pz
122 2.088663 4 Cl pz 120 1.804463 4 Cl px
23 1.611480 1 S px 85 1.538784 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.520380D-01
MO Center= 3.2D-01, 8.9D-02, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -10.931006 4 Cl s 49 10.044382 2 C s
52 3.639577 2 C pz 84 3.524463 3 Cl s
51 -3.135004 2 C py 122 2.781824 4 Cl pz
120 2.079508 4 Cl px 22 -1.716543 1 S s
135 -1.465429 5 H s 87 1.306637 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.834499D-01
MO Center= -7.6D-01, 8.9D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.189813 2 C s 22 -16.664495 1 S s
84 -15.891049 3 Cl s 51 -8.766859 2 C py
119 -8.265012 4 Cl s 136 3.607058 5 H s
87 -3.424541 3 Cl pz 52 -3.276740 2 C pz
23 -2.709123 1 S px 85 2.226755 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.739868D-01
MO Center= -1.9D+00, -5.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.097860 2 C s 22 -5.889359 1 S s
84 -4.214214 3 Cl s 25 2.904513 1 S pz
21 -2.445874 1 S pz 51 -2.097086 2 C py
136 1.976876 5 H s 23 -1.582316 1 S px
119 -1.343657 4 Cl s 52 -1.336333 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.890297D-01
MO Center= -1.7D+00, -6.6D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.499852 1 S s 49 -2.987961 2 C s
19 2.547862 1 S px 136 -1.662948 5 H s
20 1.644005 1 S py 84 1.388997 3 Cl s
25 -1.315786 1 S pz 50 1.311028 2 C px
135 -1.006066 5 H s 51 0.935451 2 C py
Vector 53 Occ=0.000000D+00 E= 4.956299D-01
MO Center= -1.6D+00, -6.2D-01, 1.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.667807 2 C s 22 -3.112922 1 S s
84 -2.360780 3 Cl s 20 -2.319613 1 S py
51 -1.469918 2 C py 23 -1.433321 1 S px
24 1.303813 1 S py 119 -1.127782 4 Cl s
19 1.050249 1 S px 17 0.828141 1 S py
Vector 54 Occ=0.000000D+00 E= 5.302687D-01
MO Center= -5.0D-01, -2.7D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.149685 4 Cl s 49 -1.179462 2 C s
135 1.071684 5 H s 122 -0.802265 4 Cl pz
84 -0.717975 3 Cl s 120 -0.596584 4 Cl px
19 0.569369 1 S px 52 -0.572211 2 C pz
51 0.564816 2 C py 87 -0.539815 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.540174D-01
MO Center= -7.2D-01, -3.0D-01, -5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.435951 2 C s 119 -1.983756 4 Cl s
22 -1.347779 1 S s 21 0.923167 1 S pz
52 0.881060 2 C pz 83 -0.822037 3 Cl pz
135 0.801359 5 H s 84 0.691825 3 Cl s
87 0.617685 3 Cl pz 122 0.601950 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.779310D-01
MO Center= -4.0D-01, -3.3D-01, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.659710 5 H s 21 1.588758 1 S pz
119 1.290399 4 Cl s 20 1.201964 1 S py
136 -1.111176 5 H s 83 -1.015619 3 Cl pz
81 0.967278 3 Cl px 45 0.867928 2 C s
24 -0.757816 1 S py 6 -0.730151 1 S s
Vector 57 Occ=0.000000D+00 E= 5.944049D-01
MO Center= -4.2D-01, -1.3D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.282236 2 C s 119 -2.613839 4 Cl s
50 1.060160 2 C px 22 0.953727 1 S s
45 -0.952621 2 C s 52 0.923258 2 C pz
82 0.736745 3 Cl py 136 -0.713215 5 H s
81 -0.662863 3 Cl px 51 -0.620498 2 C py
Vector 58 Occ=0.000000D+00 E= 5.959844D-01
MO Center= 8.9D-01, -1.1D-02, 6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.809318 4 Cl pz 52 1.159936 2 C pz
119 -1.105160 4 Cl s 116 1.077818 4 Cl px
84 1.066402 3 Cl s 83 1.038422 3 Cl pz
122 -0.842451 4 Cl pz 22 0.831951 1 S s
117 -0.742035 4 Cl py 135 -0.681709 5 H s
Vector 59 Occ=0.000000D+00 E= 6.071654D-01
MO Center= -3.1D-01, -2.1D-01, -5.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.169537 2 C s 84 -4.163143 3 Cl s
119 -3.902433 4 Cl s 22 -3.061138 1 S s
51 -2.769014 2 C py 135 -2.511043 5 H s
136 2.350891 5 H s 21 -1.774984 1 S pz
20 -1.471099 1 S py 25 1.402135 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.365301D-01
MO Center= 6.4D-01, 1.8D-01, 3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.079557 2 C px 46 1.034791 2 C px
118 0.943566 4 Cl pz 117 0.932387 4 Cl py
82 0.765452 3 Cl py 122 -0.615785 4 Cl pz
84 0.599582 3 Cl s 119 0.569267 4 Cl s
114 -0.546489 4 Cl py 83 -0.543476 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.450883D-01
MO Center= 9.1D-01, 1.0D-02, -6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.259615 1 S s 49 -3.152882 2 C s
136 -2.039948 5 H s 84 1.499314 3 Cl s
51 1.382842 2 C py 81 1.365663 3 Cl px
85 -1.307775 3 Cl px 83 1.203464 3 Cl pz
117 1.119314 4 Cl py 82 0.994616 3 Cl py
Vector 62 Occ=0.000000D+00 E= 6.535820D-01
MO Center= 5.3D-01, 1.4D-01, -5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.237560 2 C s 119 -2.321499 4 Cl s
51 -1.624236 2 C py 84 -1.532620 3 Cl s
82 -1.277606 3 Cl py 22 -1.212619 1 S s
45 -1.107975 2 C s 117 1.028572 4 Cl py
86 1.013080 3 Cl py 121 -0.817777 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.568757D-01
MO Center= 1.0D+00, -4.4D-02, 7.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.787965 4 Cl px 120 -1.397902 4 Cl px
81 -0.967950 3 Cl px 85 0.970575 3 Cl px
118 -0.875274 4 Cl pz 122 0.730540 4 Cl pz
113 -0.719480 4 Cl px 84 -0.623011 3 Cl s
25 -0.488478 1 S pz 52 -0.490545 2 C pz
Vector 64 Occ=0.000000D+00 E= 6.665275D-01
MO Center= 4.9D-01, 3.3D-02, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.023297 2 C s 22 -2.325405 1 S s
136 1.823028 5 H s 84 -1.703229 3 Cl s
45 1.448522 2 C s 119 -1.372609 4 Cl s
82 -1.240968 3 Cl py 83 -1.153632 3 Cl pz
86 0.876219 3 Cl py 51 -0.793925 2 C py
Vector 65 Occ=0.000000D+00 E= 6.729259D-01
MO Center= 3.2D-01, 7.2D-02, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.821471 2 C s 46 1.222824 2 C px
117 -1.034999 4 Cl py 119 -0.903827 4 Cl s
50 -0.804500 2 C px 135 -0.798336 5 H s
81 0.739678 3 Cl px 51 -0.703453 2 C py
121 0.676236 4 Cl py 24 -0.603566 1 S py
Vector 66 Occ=0.000000D+00 E= 6.955017D-01
MO Center= 2.7D-01, 9.9D-02, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.492914 2 C pz 119 -1.392007 4 Cl s
22 1.376168 1 S s 49 0.923305 2 C s
83 0.695266 3 Cl pz 52 -0.604653 2 C pz
117 -0.600607 4 Cl py 116 0.583720 4 Cl px
118 0.547520 4 Cl pz 135 -0.544526 5 H s
Vector 67 Occ=0.000000D+00 E= 7.224735D-01
MO Center= 2.0D-01, -5.1D-02, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.061325 2 C s 22 -2.757231 1 S s
119 -2.127033 4 Cl s 136 1.869829 5 H s
135 -1.777178 5 H s 84 -1.761991 3 Cl s
51 -1.332179 2 C py 20 -1.193772 1 S py
21 -1.199288 1 S pz 25 1.085392 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.385201D-01
MO Center= 5.8D-01, 4.1D-03, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.759200 1 S s 49 -1.668866 2 C s
84 1.335385 3 Cl s 136 -1.003698 5 H s
48 0.799747 2 C pz 21 0.736277 1 S pz
25 -0.528498 1 S pz 83 0.509628 3 Cl pz
132 -0.483608 4 Cl d 2 51 0.464627 2 C py
Vector 69 Occ=0.000000D+00 E= 7.466615D-01
MO Center= 2.0D-01, 5.6D-02, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.411249 4 Cl s 49 3.386383 2 C s
22 1.723528 1 S s 84 -1.178659 3 Cl s
48 1.112555 2 C pz 50 0.988307 2 C px
118 0.882727 4 Cl pz 51 -0.856841 2 C py
6 -0.817765 1 S s 116 0.738334 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.663407D-01
MO Center= 2.7D-01, 6.6D-02, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.185327 3 Cl s 49 -2.188827 2 C s
22 -1.657801 1 S s 48 1.119642 2 C pz
83 0.878311 3 Cl pz 46 -0.800761 2 C px
6 0.794821 1 S s 19 -0.769142 1 S px
87 0.755748 3 Cl pz 135 -0.740813 5 H s
Vector 71 Occ=0.000000D+00 E= 8.016118D-01
MO Center= -9.0D-01, -1.8D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.195174 3 Cl s 49 3.037829 2 C s
6 -2.281653 1 S s 22 1.212855 1 S s
135 1.174924 5 H s 50 1.129089 2 C px
5 0.893816 1 S s 46 -0.815810 2 C px
87 -0.806395 3 Cl pz 51 -0.769804 2 C py
Vector 72 Occ=0.000000D+00 E= 8.626178D-01
MO Center= -7.5D-02, -8.8D-02, 6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.304837 1 S s 48 0.953755 2 C pz
84 0.920164 3 Cl s 21 -0.808059 1 S pz
83 0.795798 3 Cl pz 49 -0.758317 2 C s
119 -0.719909 4 Cl s 6 -0.694655 1 S s
85 -0.638482 3 Cl px 81 0.612387 3 Cl px
Vector 73 Occ=0.000000D+00 E= 8.804493D-01
MO Center= 2.9D-01, 3.1D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.126672 2 C s 119 -3.600696 4 Cl s
22 -2.548634 1 S s 84 -1.662510 3 Cl s
51 -1.160872 2 C py 47 -1.027561 2 C py
46 0.951681 2 C px 122 0.904585 4 Cl pz
116 0.771783 4 Cl px 48 0.627472 2 C pz
Vector 74 Occ=0.000000D+00 E= 8.837615D-01
MO Center= 1.4D-02, 3.2D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.306087 2 C s 84 -4.052913 3 Cl s
22 -3.677585 1 S s 119 -2.213731 4 Cl s
51 -1.445165 2 C py 46 1.373984 2 C px
136 1.353153 5 H s 47 -0.888591 2 C py
87 -0.874400 3 Cl pz 6 0.785032 1 S s
Vector 75 Occ=0.000000D+00 E= 9.097430D-01
MO Center= -2.5D-01, 4.0D-01, -9.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.218886 2 C s 22 -5.266524 1 S s
84 -4.796737 3 Cl s 119 -2.623973 4 Cl s
51 -2.218318 2 C py 47 -1.660593 2 C py
6 -1.470278 1 S s 23 -1.233708 1 S px
87 -1.205837 3 Cl pz 135 1.083383 5 H s
Vector 76 Occ=0.000000D+00 E= 9.506383D-01
MO Center= 1.8D-01, 3.0D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.779954 2 C s 119 -4.546642 4 Cl s
84 -3.718872 3 Cl s 6 -2.841657 1 S s
50 2.379347 2 C px 46 -1.896817 2 C px
51 -1.463582 2 C py 45 1.064286 2 C s
24 0.900408 1 S py 47 -0.872744 2 C py
Vector 77 Occ=0.000000D+00 E= 9.582190D-01
MO Center= -1.1D+00, -3.4D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.891703 2 C s 119 -1.457966 4 Cl s
134 1.124374 5 H s 84 -1.107598 3 Cl s
6 -1.078729 1 S s 45 -0.832780 2 C s
51 -0.828936 2 C py 25 -0.798734 1 S pz
21 0.743209 1 S pz 135 -0.718167 5 H s
Vector 78 Occ=0.000000D+00 E= 9.734094D-01
MO Center= 1.2D-01, 4.1D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.724825 3 Cl s 49 -3.132047 2 C s
52 2.609326 2 C pz 22 1.774731 1 S s
48 -1.592671 2 C pz 119 -1.502462 4 Cl s
68 -1.444651 3 Cl s 136 -1.353796 5 H s
25 -1.074067 1 S pz 103 0.910429 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.037358D+00
MO Center= -1.2D+00, -3.4D-02, -1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.791851 2 C s 84 -6.551155 3 Cl s
22 -6.137662 1 S s 119 -5.283977 4 Cl s
6 -4.899749 1 S s 51 -4.745718 2 C py
5 2.107460 1 S s 19 -1.772429 1 S px
87 -1.297894 3 Cl pz 122 1.294675 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.047170D+00
MO Center= -1.4D+00, -7.3D-01, -6.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.381976 2 C s 119 -1.927257 4 Cl s
6 -1.133984 1 S s 22 -1.111077 1 S s
51 -1.066050 2 C py 84 -0.952638 3 Cl s
141 0.955143 5 H py 48 -0.777395 2 C pz
140 -0.668655 5 H px 68 -0.522618 3 Cl s
Vector 81 Occ=0.000000D+00 E= 1.085728D+00
MO Center= -1.1D+00, -4.9D-01, -7.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.322074 3 Cl s 49 -2.982118 2 C s
6 2.460977 1 S s 19 1.249027 1 S px
135 -1.148042 5 H s 45 -1.118563 2 C s
5 -1.074657 1 S s 52 0.978951 2 C pz
87 0.938073 3 Cl pz 140 -0.907153 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187458D+00
MO Center= -6.5D-02, 6.0D-02, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.572691 2 C s 22 -5.151026 1 S s
45 -3.411456 2 C s 6 2.020462 1 S s
23 -1.764508 1 S px 51 -1.759128 2 C py
41 1.660836 2 C s 84 -1.381378 3 Cl s
102 1.284344 4 Cl s 103 -1.128822 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.259388D+00
MO Center= -1.4D-01, 3.0D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.564330 2 C s 22 -2.051909 1 S s
84 -1.978984 3 Cl s 62 -0.999652 2 C d 2
47 -0.988132 2 C py 51 -0.896568 2 C py
103 -0.795760 4 Cl s 45 -0.728917 2 C s
52 -0.561858 2 C pz 102 0.524541 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.269312D+00
MO Center= 8.0D-02, 4.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.439356 2 C s 22 1.414726 1 S s
60 1.025741 2 C d 0 46 -0.555198 2 C px
58 0.476372 2 C d -2 47 0.456648 2 C py
50 0.446870 2 C px 130 0.439928 4 Cl d 0
6 0.404174 1 S s 103 0.389069 4 Cl s
Vector 85 Occ=0.000000D+00 E= 1.293190D+00
MO Center= 1.9D-02, 2.0D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.388742 3 Cl s 49 2.281027 2 C s
68 1.298741 3 Cl s 67 -1.152404 3 Cl s
102 1.093957 4 Cl s 103 -1.081536 4 Cl s
87 -0.947727 3 Cl pz 119 0.884649 4 Cl s
59 0.807897 2 C d -1 22 -0.636038 1 S s
Vector 86 Occ=0.000000D+00 E= 1.325221D+00
MO Center= -3.4D-02, 1.2D-01, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.908144 4 Cl s 68 1.493568 3 Cl s
84 -1.453952 3 Cl s 67 -1.419358 3 Cl s
103 -1.407254 4 Cl s 49 -1.266192 2 C s
102 1.090833 4 Cl s 45 0.873919 2 C s
52 -0.746634 2 C pz 122 -0.684829 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.437404D+00
MO Center= 4.6D-02, 2.3D-01, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.976792 2 C s 6 -3.680334 1 S s
47 -2.586975 2 C py 68 -2.343380 3 Cl s
103 -2.235665 4 Cl s 41 -1.843804 2 C s
49 1.837661 2 C s 19 -1.387644 1 S px
67 1.314995 3 Cl s 102 1.285344 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507292D+00
MO Center= -8.2D-01, -3.7D-01, -5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715545 1 S s 46 2.332543 2 C px
103 -2.145332 4 Cl s 135 -2.069802 5 H s
142 -2.067693 5 H pz 18 -2.001456 1 S pz
134 -1.983398 5 H s 22 -1.574682 1 S s
45 1.472945 2 C s 68 -1.393652 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.534199D+00
MO Center= -4.9D-02, 3.9D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.218273 3 Cl s 48 3.254449 2 C pz
84 -1.777214 3 Cl s 46 -1.725776 2 C px
83 1.535021 3 Cl pz 67 -1.485664 3 Cl s
61 -1.302513 2 C d 1 52 -1.153806 2 C pz
45 -1.074374 2 C s 103 -1.060785 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.548078D+00
MO Center= -3.7D-01, -2.3D-02, 7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.503275 4 Cl s 46 -2.330958 2 C px
119 -1.976529 4 Cl s 48 -1.813373 2 C pz
134 -1.626466 5 H s 135 -1.622968 5 H s
142 -1.630621 5 H pz 18 -1.533277 1 S pz
102 -1.389648 4 Cl s 17 -1.143851 1 S py
Vector 91 Occ=0.000000D+00 E= 1.900460D+00
MO Center= -1.7D+00, -4.8D-01, 5.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.285907 2 C s 17 1.657182 1 S py
14 -1.434471 1 S py 22 -1.049449 1 S s
20 -1.038701 1 S py 16 -0.999938 1 S px
13 0.872086 1 S px 84 -0.849880 3 Cl s
18 -0.722720 1 S pz 15 0.670535 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.995809D+00
MO Center= -1.7D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.481156 2 C s 18 3.236363 1 S pz
84 -2.332982 3 Cl s 22 -2.058634 1 S s
6 -2.009363 1 S s 134 1.854432 5 H s
15 -1.771488 1 S pz 119 -1.629729 4 Cl s
51 -1.433196 2 C py 21 -1.179840 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.121800D+00
MO Center= -1.5D+00, -3.8D-01, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.684491 1 S s 16 2.690765 1 S px
45 -2.216633 2 C s 17 1.843462 1 S py
22 -1.648909 1 S s 13 -1.558513 1 S px
46 1.487427 2 C px 47 1.428503 2 C py
84 1.189850 3 Cl s 50 -1.120327 2 C px
Vector 94 Occ=0.000000D+00 E= 2.384715D+00
MO Center= -1.4D+00, -4.2D-01, 9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.950597 2 C s 28 -0.829761 1 S d 0
119 -0.824237 4 Cl s 33 0.715346 1 S d 0
26 -0.518613 1 S d -2 134 -0.406217 5 H s
29 0.370933 1 S d 1 76 0.369533 3 Cl py
79 -0.368579 3 Cl py 31 0.355192 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.398583D+00
MO Center= -1.5D+00, -4.4D-01, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.919511 1 S d -1 32 -0.810914 1 S d -1
6 -0.776955 1 S s 49 0.765167 2 C s
134 0.682444 5 H s 22 -0.431578 1 S s
29 0.417293 1 S d 1 21 0.389785 1 S pz
119 -0.381950 4 Cl s 34 -0.330715 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.426577D+00
MO Center= -1.2D+00, -3.7D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.621923 2 C s 30 0.868571 1 S d 2
35 -0.660904 1 S d 2 22 -0.640184 1 S s
84 -0.634202 3 Cl s 114 -0.510514 4 Cl py
111 0.506647 4 Cl py 119 -0.420436 4 Cl s
110 0.408795 4 Cl px 27 0.405865 1 S d -1
Vector 97 Occ=0.000000D+00 E= 2.465007D+00
MO Center= 7.4D-01, 6.2D-02, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.060228 3 Cl py 76 0.999458 3 Cl py
115 0.953757 4 Cl pz 112 -0.891135 4 Cl pz
80 0.833898 3 Cl pz 78 0.829364 3 Cl px
75 -0.785159 3 Cl px 77 -0.768678 3 Cl pz
114 0.767326 4 Cl py 111 -0.730239 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.479381D+00
MO Center= 2.4D-01, 4.3D-02, -9.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.337386 3 Cl py 76 1.242905 3 Cl py
78 -1.088710 3 Cl px 75 1.023803 3 Cl px
82 0.773746 3 Cl py 49 -0.764928 2 C s
22 0.759610 1 S s 81 0.705287 3 Cl px
136 -0.612861 5 H s 84 0.511139 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.495589D+00
MO Center= 4.3D-01, -1.2D-01, 9.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.555219 4 Cl py 111 1.425383 4 Cl py
49 -0.866927 2 C s 117 0.830320 4 Cl py
113 -0.687282 4 Cl px 110 0.658492 4 Cl px
6 0.648053 1 S s 115 0.643670 4 Cl pz
105 -0.562301 4 Cl py 112 -0.561496 4 Cl pz
Vector 100 Occ=0.000000D+00 E= 2.510683D+00
MO Center= 6.7D-01, -5.6D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.390474 2 C s 113 -1.136718 4 Cl px
78 -1.084976 3 Cl px 110 1.051633 4 Cl px
75 0.986278 3 Cl px 115 0.775590 4 Cl pz
112 -0.734597 4 Cl pz 79 0.702675 3 Cl py
116 0.645874 4 Cl px 84 -0.641165 3 Cl s
Vector 101 Occ=0.000000D+00 E= 2.521676D+00
MO Center= -5.6D-01, -2.1D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.271995 2 C s 22 -1.388734 1 S s
84 -1.236946 3 Cl s 80 0.850769 3 Cl pz
77 -0.761433 3 Cl pz 6 -0.701343 1 S s
34 -0.619813 1 S d 1 29 0.606581 1 S d 1
79 0.607993 3 Cl py 135 0.579694 5 H s
Vector 102 Occ=0.000000D+00 E= 2.568025D+00
MO Center= -2.5D-01, -9.3D-02, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.192899 2 C s 134 -1.152548 5 H s
46 -0.914146 2 C px 17 -0.880459 1 S py
6 -0.864413 1 S s 16 -0.833123 1 S px
31 -0.821790 1 S d -2 26 0.657193 1 S d -2
33 0.634109 1 S d 0 18 -0.550302 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.586659D+00
MO Center= 3.2D-01, -2.4D-02, -5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.739946 5 H s 80 -0.691770 3 Cl pz
46 0.657366 2 C px 92 -0.613689 3 Cl d 2
78 0.605176 3 Cl px 17 0.592864 1 S py
119 -0.561565 4 Cl s 77 0.543906 3 Cl pz
68 -0.505817 3 Cl s 33 -0.498977 1 S d 0
Vector 104 Occ=0.000000D+00 E= 2.589945D+00
MO Center= 5.9D-01, -2.2D-02, 4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.357010 4 Cl px 110 -1.099757 4 Cl px
115 1.049961 4 Cl pz 48 1.018559 2 C pz
52 -0.838405 2 C pz 112 -0.820147 4 Cl pz
119 0.792637 4 Cl s 103 -0.780735 4 Cl s
78 -0.767161 3 Cl px 84 -0.661646 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.615418D+00
MO Center= 6.4D-01, 1.0D-01, -5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.071983 2 C s 84 -0.578386 3 Cl s
119 -0.555087 4 Cl s 80 0.533796 3 Cl pz
92 -0.535758 3 Cl d 2 89 -0.443096 3 Cl d -1
77 -0.424934 3 Cl pz 124 -0.420821 4 Cl d -1
46 -0.403786 2 C px 135 -0.397112 5 H s
Vector 106 Occ=0.000000D+00 E= 2.621105D+00
MO Center= 8.1D-01, 4.3D-02, 7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.686400 2 C s 84 -1.269362 3 Cl s
119 -1.230833 4 Cl s 22 -0.907212 1 S s
80 0.829188 3 Cl pz 51 -0.768183 2 C py
115 -0.721115 4 Cl pz 77 -0.674347 3 Cl pz
136 0.656075 5 H s 127 -0.641716 4 Cl d 2
Vector 107 Occ=0.000000D+00 E= 2.633520D+00
MO Center= 4.2D-01, 1.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.865028 2 C pz 80 0.684535 3 Cl pz
78 -0.663246 3 Cl px 68 0.541511 3 Cl s
18 -0.505681 1 S pz 75 0.507662 3 Cl px
77 -0.506699 3 Cl pz 49 0.484947 2 C s
34 0.455667 1 S d 1 113 0.418914 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.670969D+00
MO Center= 2.6D-01, -7.0D-02, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.349751 5 H s 22 1.316892 1 S s
45 -1.013912 2 C s 47 0.764781 2 C py
16 0.709867 1 S px 6 0.681171 1 S s
46 0.681346 2 C px 17 0.652737 1 S py
49 -0.633635 2 C s 18 0.568834 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.705633D+00
MO Center= 3.5D-01, 8.7D-03, -6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.174312 5 H s 6 -1.064724 1 S s
18 0.526689 1 S pz 48 -0.503363 2 C pz
88 -0.503408 3 Cl d -2 89 0.500453 3 Cl d -1
84 0.497635 3 Cl s 45 0.469564 2 C s
133 -0.427683 5 H s 78 0.399187 3 Cl px
Vector 110 Occ=0.000000D+00 E= 2.745646D+00
MO Center= 6.5D-01, -5.0D-02, 1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.449397 2 C s 22 -1.143235 1 S s
80 -0.710837 3 Cl pz 47 -0.664051 2 C py
115 0.572460 4 Cl pz 134 -0.551793 5 H s
119 -0.544306 4 Cl s 77 0.520648 3 Cl pz
123 0.520689 4 Cl d -2 51 -0.495413 2 C py
Vector 111 Occ=0.000000D+00 E= 2.750003D+00
MO Center= 6.0D-01, -9.9D-03, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.032642 2 C s 119 -0.776526 4 Cl s
134 -0.685778 5 H s 84 -0.640379 3 Cl s
127 0.596247 4 Cl d 2 115 -0.504171 4 Cl pz
50 0.494251 2 C px 126 -0.487206 4 Cl d 1
132 -0.483729 4 Cl d 2 46 -0.450182 2 C px
Vector 112 Occ=0.000000D+00 E= 2.772368D+00
MO Center= 6.9D-01, 1.3D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.196311 2 C pz 49 0.856542 2 C s
84 -0.815710 3 Cl s 52 -0.668445 2 C pz
125 -0.659952 4 Cl d 0 80 0.585647 3 Cl pz
68 0.569100 3 Cl s 103 -0.545217 4 Cl s
115 0.537061 4 Cl pz 130 0.519608 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.787172D+00
MO Center= 5.3D-01, 4.9D-02, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.003109 2 C s 84 -1.490656 3 Cl s
48 -1.105851 2 C pz 134 1.030668 5 H s
6 -0.910651 1 S s 103 0.712538 4 Cl s
22 -0.638276 1 S s 46 -0.630141 2 C px
118 -0.610264 4 Cl pz 83 -0.554958 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.843535D+00
MO Center= -3.0D-01, -1.8D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.840844 5 H s 6 -1.777945 1 S s
49 1.415483 2 C s 18 1.321686 1 S pz
119 -1.219727 4 Cl s 133 -1.088649 5 H s
68 0.926526 3 Cl s 142 0.921876 5 H pz
46 -0.905751 2 C px 22 0.790851 1 S s
Vector 115 Occ=0.000000D+00 E= 2.886779D+00
MO Center= -1.6D-01, 2.4D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.338447 2 C s 84 -3.007526 3 Cl s
119 -2.425628 4 Cl s 45 2.370973 2 C s
22 -2.310236 1 S s 6 -2.268520 1 S s
47 -1.915977 2 C py 134 1.617821 5 H s
51 -1.513340 2 C py 103 -1.176606 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.190592D+00
MO Center= -3.1D-01, 3.7D-01, 3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.257171 2 C s 6 -2.190398 1 S s
49 -1.799095 2 C s 43 -1.531981 2 C py
16 -1.430522 1 S px 22 1.361671 1 S s
39 1.068174 2 C py 17 -0.915603 1 S py
103 -0.815464 4 Cl s 31 -0.729692 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.324308D+00
MO Center= 2.9D-02, 4.5D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.016514 2 C s 42 -1.661360 2 C px
103 1.394501 4 Cl s 45 -1.313901 2 C s
38 1.121771 2 C px 115 -1.059930 4 Cl pz
68 1.010118 3 Cl s 80 0.905436 3 Cl pz
84 -0.875349 3 Cl s 46 -0.760589 2 C px
Vector 118 Occ=0.000000D+00 E= 3.386489D+00
MO Center= -1.4D-02, 4.8D-01, -8.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.829804 3 Cl s 44 1.630193 2 C pz
80 1.300608 3 Cl pz 40 -1.112916 2 C pz
103 -1.021712 4 Cl s 61 -1.001971 2 C d 1
48 0.994994 2 C pz 134 -0.849972 5 H s
78 -0.844286 3 Cl px 45 -0.754809 2 C s
Vector 119 Occ=0.000000D+00 E= 3.589708D+00
MO Center= -1.8D-01, 6.4D-01, 5.0D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.107388 2 C d 2 62 -0.799656 2 C d 2
6 -0.607315 1 S s 45 0.601776 2 C s
47 -0.525842 2 C py 16 -0.484823 1 S px
49 0.383915 2 C s 55 -0.342654 2 C d 0
84 -0.329709 3 Cl s 35 -0.284704 1 S d 2
Vector 120 Occ=0.000000D+00 E= 3.610789D+00
MO Center= -1.4D-01, 5.8D-01, 8.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.872647 2 C d 0 45 0.796070 2 C s
103 -0.681242 4 Cl s 115 0.571307 4 Cl pz
60 -0.556910 2 C d 0 56 -0.493884 2 C d 1
49 -0.477224 2 C s 58 -0.428510 2 C d -2
47 -0.423462 2 C py 53 0.410547 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.629153D+00
MO Center= -1.3D-01, 6.0D-01, -3.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.188452 3 Cl s 45 -0.920041 2 C s
59 -0.859447 2 C d -1 80 0.833271 3 Cl pz
48 0.812304 2 C pz 54 0.772626 2 C d -1
6 0.646721 1 S s 18 -0.643391 1 S pz
56 -0.627935 2 C d 1 77 -0.509428 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.732358D+00
MO Center= -1.5D-01, 6.3D-01, 4.0D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.026037 1 S s 46 0.999600 2 C px
84 0.874612 3 Cl s 49 -0.859158 2 C s
48 -0.816105 2 C pz 68 -0.769652 3 Cl s
58 -0.760832 2 C d -2 53 0.687213 2 C d -2
56 -0.600672 2 C d 1 60 0.565198 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.744548D+00
MO Center= -2.4D-01, 5.7D-01, -2.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.397240 2 C s 6 -1.193014 1 S s
46 -1.033263 2 C px 48 -1.023717 2 C pz
103 0.966052 4 Cl s 119 -0.838255 4 Cl s
58 0.831538 2 C d -2 53 -0.805972 2 C d -2
59 0.672876 2 C d -1 54 -0.647791 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.922012D+00
MO Center= -1.5D+00, -9.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.997206 5 H py 49 -0.646799 2 C s
141 -0.647092 5 H py 119 0.624535 4 Cl s
137 -0.573716 5 H px 139 -0.478265 5 H pz
140 0.388475 5 H px 142 0.339283 5 H pz
20 0.244008 1 S py 48 -0.202724 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.008004D+00
MO Center= -1.5D+00, -9.6D-01, -1.2D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.027836 1 S s 142 -0.939656 5 H pz
139 0.914360 5 H pz 137 -0.871256 5 H px
22 -0.708671 1 S s 135 -0.685903 5 H s
140 0.664556 5 H px 136 0.580830 5 H s
18 -0.492064 1 S pz 49 0.463766 2 C s
Vector 126 Occ=0.000000D+00 E= 4.097782D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.182115 5 H s 6 1.109444 1 S s
142 -0.948670 5 H pz 139 0.767370 5 H pz
138 0.746305 5 H py 141 -0.732147 5 H py
119 -0.727848 4 Cl s 137 0.697666 5 H px
84 0.634660 3 Cl s 18 -0.568085 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.265623D+00
MO Center= -1.7D+00, -4.9D-01, 5.2D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.170783 2 C s 4 3.015969 1 S s
3 -2.562411 1 S s 5 -1.908893 1 S s
84 1.419861 3 Cl s 6 1.191153 1 S s
119 1.079262 4 Cl s 51 0.862609 2 C py
2 0.456684 1 S s 134 0.422045 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012155D+01
MO Center= 7.2D-01, 1.7D-01, -1.5D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.147248 3 Cl s 65 -2.648892 3 Cl s
67 -2.029704 3 Cl s 68 1.764165 3 Cl s
49 -1.015581 2 C s 22 0.922383 1 S s
84 -0.765111 3 Cl s 45 -0.721721 2 C s
64 0.478193 3 Cl s 101 0.474634 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012676D+01
MO Center= 9.3D-01, -5.8D-02, 1.4D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.142841 4 Cl s 100 -2.647917 4 Cl s
102 -2.007954 4 Cl s 103 1.691523 4 Cl s
49 -1.589138 2 C s 22 1.286265 1 S s
84 1.142468 3 Cl s 119 -0.884874 4 Cl s
52 0.572615 2 C pz 45 -0.478159 2 C s
Vector 130 Occ=0.000000D+00 E= 1.768323D+01
MO Center= -1.7D+00, -4.9D-01, 6.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.090768 1 S py 8 -0.960785 1 S py
14 -0.753623 1 S py 10 -0.690160 1 S px
49 0.672660 2 C s 7 0.607954 1 S px
17 0.483467 1 S py 12 -0.478803 1 S pz
13 0.475254 1 S px 9 0.421740 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781522D+01
MO Center= -1.7D+00, -4.9D-01, 7.1D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.542551 2 C s 12 1.304340 1 S pz
9 -1.138549 1 S pz 15 -0.958989 1 S pz
18 0.887675 1 S pz 84 -0.646884 3 Cl s
22 -0.595258 1 S s 6 -0.488142 1 S s
119 -0.487458 4 Cl s 11 0.401519 1 S py
Vector 132 Occ=0.000000D+00 E= 1.794160D+01
MO Center= -1.7D+00, -4.9D-01, 6.6D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.187089 1 S px 7 -1.025796 1 S px
13 -0.937039 1 S px 16 0.920631 1 S px
6 0.863285 1 S s 45 -0.776521 2 C s
11 0.757159 1 S py 8 -0.654214 1 S py
17 0.609063 1 S py 14 -0.600701 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364599D+01
MO Center= -1.9D-01, 6.5D-01, 5.1D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183516 2 C s 36 2.027222 2 C s
49 1.770778 2 C s 45 -0.928762 2 C s
22 -0.789314 1 S s 41 0.601569 2 C s
84 -0.508744 3 Cl s 119 -0.469122 4 Cl s
51 -0.403562 2 C py 23 -0.241222 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611778D+01
MO Center= 8.1D-01, 7.7D-02, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.910005 3 Cl py 70 1.890383 3 Cl py
109 -1.604323 4 Cl pz 106 -1.587470 4 Cl pz
76 -1.341280 3 Cl py 74 -1.323728 3 Cl pz
71 -1.309981 3 Cl pz 108 -1.293809 4 Cl py
105 -1.280367 4 Cl py 72 -1.167765 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616958D+01
MO Center= 8.6D-01, 2.1D-02, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.701701 4 Cl py 105 2.674867 4 Cl py
73 2.033403 3 Cl py 70 2.013458 3 Cl py
111 -1.902282 4 Cl py 76 -1.432956 3 Cl py
114 0.998674 4 Cl py 79 0.753383 3 Cl py
49 0.648819 2 C s 109 0.474153 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621347D+01
MO Center= 8.6D-01, 2.5D-02, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.063237 4 Cl px 104 2.043565 4 Cl px
73 -1.874643 3 Cl py 70 -1.857063 3 Cl py
110 -1.457874 4 Cl px 108 1.352813 4 Cl py
105 1.339948 4 Cl py 76 1.326214 3 Cl py
109 -1.269705 4 Cl pz 106 -1.257572 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623755D+01
MO Center= 7.8D-01, 1.2D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.675448 3 Cl px 69 2.650889 3 Cl px
75 -1.895349 3 Cl px 107 1.539603 4 Cl px
104 1.525214 4 Cl px 110 -1.088375 4 Cl px
74 1.046581 3 Cl pz 71 1.037066 3 Cl pz
78 1.014683 3 Cl px 109 -0.786687 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.697624D+01
MO Center= 8.5D-01, 3.4D-02, 4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.970260 4 Cl pz 109 1.974846 4 Cl pz
104 1.943815 4 Cl px 107 1.948412 4 Cl px
112 -1.487020 4 Cl pz 110 -1.465479 4 Cl px
71 1.453640 3 Cl pz 74 1.456510 3 Cl pz
69 -1.360423 3 Cl px 72 -1.363330 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.722252D+01
MO Center= 7.7D-01, 1.1D-01, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.670382 3 Cl pz 74 2.670874 3 Cl pz
77 -2.041343 3 Cl pz 106 -1.808992 4 Cl pz
109 -1.809848 4 Cl pz 80 1.370932 3 Cl pz
112 1.376745 4 Cl pz 45 -1.081931 2 C s
69 -1.079719 3 Cl px 72 -1.079826 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895699D+02
MO Center= -1.7D+00, -4.9D-01, 6.6D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880643 1 S s 1 -1.538791 1 S s
3 -1.365268 1 S s 4 0.911588 1 S s
49 -0.712623 2 C s 5 -0.420484 1 S s
84 0.323868 3 Cl s 6 0.268892 1 S s
119 0.250442 4 Cl s 51 0.194158 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162239D+02
MO Center= 7.6D-01, 1.2D-01, -8.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.676623 3 Cl s 63 -1.348292 3 Cl s
65 -1.271388 3 Cl s 99 -0.931628 4 Cl s
66 0.868266 3 Cl s 98 0.749240 4 Cl s
100 0.706035 4 Cl s 101 -0.481401 4 Cl s
67 -0.406550 3 Cl s 68 0.333600 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 8.8D-01, -5.4D-03, 7.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.676574 4 Cl s 98 -1.348282 4 Cl s
100 -1.271203 4 Cl s 64 0.931774 3 Cl s
101 0.868206 4 Cl s 63 -0.749271 3 Cl s
65 -0.706915 3 Cl s 66 0.483622 3 Cl s
49 -0.430644 2 C s 102 -0.411196 4 Cl s
center of mass
--------------
x = -0.00123763 y = -0.07827405 z = -0.02574665
moments of inertia (a.u.)
------------------
607.325539294501 -103.228202147327 -25.267108699029
-103.228202147327 1058.820827929236 43.723778366409
-25.267108699029 43.723778366409 558.279933677177
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.112665 1.482849 1.482849 -3.078363
1 0 1 0 -0.421377 2.559024 2.559024 -5.539424
1 0 0 1 -0.382001 1.053413 1.053413 -2.488827
2 2 0 0 -42.367608 -148.425546 -148.425546 254.483484
2 1 1 0 0.038667 -27.105749 -27.105749 54.250165
2 1 0 1 0.162157 -7.618467 -7.618467 15.399090
2 0 2 0 -40.045432 -34.378683 -34.378683 28.711934
2 0 1 1 1.286056 10.186785 10.186785 -19.087513
2 0 0 2 -41.474758 -156.645676 -156.645676 271.816595
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.176854 -0.929764 0.126005 0.001484 -0.001674 0.000138
2 C -0.357639 1.241114 0.097289 0.000186 0.000212 -0.001332
3 Cl 1.343604 0.338438 -2.884016 -0.001634 -0.001084 0.000899
4 Cl 1.764324 -0.117919 2.714335 -0.000397 0.000290 0.000617
5 H -2.937642 -1.858709 -2.204073 0.000362 0.002256 -0.000323
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.80 |
----------------------------------------
| WALL | 0.00 | 5.80 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -1357.27813075 -8.9D-05 0.00310 0.00148 0.03024 0.08672 397.1
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 1.88297 -0.00181
2 Stretch 1 5 1.33342 -0.00052
3 Stretch 2 3 1.87819 -0.00125
4 Stretch 2 4 1.92250 0.00009
5 Bend 1 2 3 103.37836 -0.00310
6 Bend 1 2 4 103.22218 -0.00008
7 Bend 2 1 5 98.17728 -0.00212
8 Bend 3 2 4 103.29596 0.00063
9 Torsion 3 2 1 5 -9.80430 -0.00120
10 Torsion 4 2 1 5 -117.18470 -0.00086
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 397.2
Time prior to 1st pass: 397.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2781589156 -1.60D+03 1.44D-04 1.13D-04 398.6
d= 0,ls=0.0,diis 2 -1357.2781851337 -2.62D-05 6.02D-05 7.10D-06 399.9
d= 0,ls=0.0,diis 3 -1357.2781867698 -1.64D-06 2.27D-05 3.57D-06 401.2
d= 0,ls=0.0,diis 4 -1357.2781872574 -4.88D-07 1.25D-05 6.26D-07 402.6
d= 0,ls=0.0,diis 5 -1357.2781873640 -1.07D-07 6.18D-06 9.91D-08 404.0
Total DFT energy = -1357.278187364041
One electron energy = -2373.821775503234
Coulomb energy = 859.006655523203
Exchange-Corr. energy = -88.045228277862
Nuclear repulsion energy = 245.582160893851
Numeric. integr. density = 58.000005112097
Total iterative time = 6.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024882D+02
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024733D+02
MO Center= 9.3D-01, -6.6D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972552D+01
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046310D+01
MO Center= -1.9D-01, 6.6D-01, 5.0D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564140 2 C s 37 0.464424 2 C s
49 0.028483 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630152D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616092 3 Cl s 65 0.496346 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050291 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.615196D+00
MO Center= 9.3D-01, -6.6D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616121 4 Cl s 100 0.496343 4 Cl s
99 -0.327302 4 Cl s 98 -0.121985 4 Cl s
102 0.050204 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091440D+00
MO Center= -1.7D+00, -4.9D-01, 6.7D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598039 1 S s 3 0.515944 1 S s
2 -0.320409 1 S s 1 -0.119722 1 S s
5 0.046673 1 S s 49 0.042032 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354461D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.050156 3 Cl pz 69 -0.588052 3 Cl px
70 0.290891 3 Cl py 74 0.284672 3 Cl pz
72 -0.159406 3 Cl px 73 0.078851 3 Cl py
77 0.039186 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349065D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.086216 3 Cl px 71 0.593748 3 Cl pz
72 0.294328 3 Cl px 74 0.160886 3 Cl pz
70 0.052339 3 Cl py 75 0.039261 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.348842D+00
MO Center= 7.2D-01, 1.8D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.203211 3 Cl py 73 0.326024 3 Cl py
71 -0.280037 3 Cl pz 69 0.095105 3 Cl px
74 -0.075882 3 Cl pz 76 0.043469 3 Cl py
72 0.025772 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.339314D+00
MO Center= 9.3D-01, -6.6D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.905355 4 Cl pz 104 0.720094 4 Cl px
105 -0.441706 4 Cl py 109 0.245415 4 Cl pz
107 0.195196 4 Cl px 108 -0.119731 4 Cl py
112 0.033764 4 Cl pz 110 0.026850 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.334213D+00
MO Center= 9.3D-01, -6.6D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.947082 4 Cl px 106 -0.794369 4 Cl pz
107 0.256627 4 Cl px 109 -0.215248 4 Cl pz
105 -0.084224 4 Cl py 110 0.034271 4 Cl px
112 -0.028751 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333908D+00
MO Center= 9.3D-01, -6.6D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.154440 4 Cl py 104 0.344963 4 Cl px
108 0.312808 4 Cl py 106 0.288863 4 Cl pz
107 0.093474 4 Cl px 109 0.078273 4 Cl pz
111 0.041718 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012849D+00
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.477634 1 S pz 11 0.440763 1 S py
10 0.282414 1 S px 9 0.255461 1 S pz
8 0.235738 1 S py 7 0.151054 1 S px
15 0.037594 1 S pz 14 0.034936 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010367D+00
MO Center= -1.7D+00, -4.9D-01, 6.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.513554 1 S px 12 -0.458658 1 S pz
7 0.274903 1 S px 9 -0.245518 1 S pz
11 0.167828 1 S py 8 0.089840 1 S py
13 0.040260 1 S px 15 -0.035497 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.006822D+00
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.529224 1 S py 10 -0.398566 1 S px
8 0.283518 1 S py 12 -0.252668 1 S pz
7 -0.213524 1 S px 9 -0.135367 1 S pz
14 0.039526 1 S py 13 -0.029909 1 S px
Vector 17 Occ=2.000000D+00 E=-7.780968D-01
MO Center= 3.7D-01, 1.5D-01, -3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.407456 3 Cl s 68 0.374477 3 Cl s
49 -0.299327 2 C s 102 0.285115 4 Cl s
66 -0.276643 3 Cl s 103 0.265080 4 Cl s
41 0.227412 2 C s 101 -0.194487 4 Cl s
5 0.157436 1 S s 22 0.143733 1 S s
Vector 18 Occ=2.000000D+00 E=-7.107605D-01
MO Center= 7.6D-01, 6.6D-02, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.486890 4 Cl s 103 0.443185 4 Cl s
67 -0.386569 3 Cl s 68 -0.352279 3 Cl s
101 -0.326537 4 Cl s 66 0.258478 3 Cl s
100 -0.162400 4 Cl s 65 0.128591 3 Cl s
99 0.082504 4 Cl s 49 -0.070831 2 C s
Vector 19 Occ=2.000000D+00 E=-6.505900D-01
MO Center= -1.1D+00, -3.5D-01, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.551915 1 S s 6 0.358167 1 S s
4 -0.316935 1 S s 67 -0.196716 3 Cl s
68 -0.186812 3 Cl s 102 -0.184406 4 Cl s
103 -0.173127 4 Cl s 3 -0.171717 1 S s
49 -0.153083 2 C s 66 0.130539 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.668773D-01
MO Center= -2.0D-01, 8.5D-03, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.386823 2 C s 45 0.346613 2 C s
49 -0.234752 2 C s 5 -0.208655 1 S s
103 -0.207208 4 Cl s 68 -0.200926 3 Cl s
102 -0.190512 4 Cl s 67 -0.176002 3 Cl s
6 -0.155571 1 S s 80 0.140711 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.232708D-01
MO Center= -6.7D-01, -1.8D-01, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.268852 1 S pz 80 -0.205719 3 Cl pz
134 -0.179924 5 H s 6 0.177287 1 S s
5 0.151256 1 S s 15 0.149134 1 S pz
68 0.141838 3 Cl s 78 0.140140 3 Cl px
17 0.138415 1 S py 71 0.134676 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.809524D-01
MO Center= 2.2D-01, 5.7D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.264072 4 Cl pz 78 0.244088 3 Cl px
106 0.171562 4 Cl pz 17 -0.168369 1 S py
42 0.153525 2 C px 69 -0.152594 3 Cl px
81 0.140912 3 Cl px 118 -0.138712 4 Cl pz
44 0.136767 2 C pz 114 0.137077 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.603033D-01
MO Center= -1.3D-01, 3.2D-02, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.325983 3 Cl py 49 -0.282243 2 C s
6 0.220299 1 S s 16 -0.215172 1 S px
70 -0.202352 3 Cl py 82 0.197297 3 Cl py
22 0.176024 1 S s 113 0.153872 4 Cl px
76 0.150651 3 Cl py 5 0.149308 1 S s
Vector 24 Occ=2.000000D+00 E=-2.441201D-01
MO Center= 1.8D-01, 1.1D-02, 4.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.273093 3 Cl pz 114 -0.273719 4 Cl py
18 0.173391 1 S pz 71 -0.172620 3 Cl pz
105 0.169806 4 Cl py 117 -0.165886 4 Cl py
6 0.163276 1 S s 83 0.162801 3 Cl pz
113 0.149025 4 Cl px 77 0.129534 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.002445D-01
MO Center= 4.5D-01, -4.3D-02, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.327609 4 Cl px 79 -0.276012 3 Cl py
114 0.229397 4 Cl py 116 0.226526 4 Cl px
17 0.204087 1 S py 104 -0.203517 4 Cl px
82 -0.193116 3 Cl py 70 0.168119 3 Cl py
117 0.161105 4 Cl py 110 0.153846 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.853122D-01
MO Center= 1.0D-01, -3.3D-02, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.334402 3 Cl px 81 0.240465 3 Cl px
114 -0.232098 4 Cl py 79 0.230348 3 Cl py
69 -0.205823 3 Cl px 18 -0.185628 1 S pz
82 0.175473 3 Cl py 16 0.162662 1 S px
117 -0.161716 4 Cl py 75 0.156271 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.747870D-01
MO Center= 7.4D-01, 5.5D-02, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.377339 4 Cl pz 80 0.276808 3 Cl pz
118 0.271243 4 Cl pz 78 0.258532 3 Cl px
106 -0.230590 4 Cl pz 81 0.203182 3 Cl px
83 0.203246 3 Cl pz 113 -0.180974 4 Cl px
112 0.173870 4 Cl pz 71 -0.167356 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.389721D-01
MO Center= -8.7D-01, -2.4D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.374231 1 S px 17 -0.259049 1 S py
19 0.236016 1 S px 114 0.211340 4 Cl py
113 0.193376 4 Cl px 20 -0.182496 1 S py
13 0.180696 1 S px 117 0.168909 4 Cl py
116 0.156145 4 Cl px 18 0.146744 1 S pz
Vector 29 Occ=2.000000D+00 E=-7.503606D-02
MO Center= -2.9D-01, 3.5D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.633125 2 C s 45 0.396744 2 C s
47 0.277885 2 C py 17 -0.276441 1 S py
22 -0.275677 1 S s 41 0.267357 2 C s
43 0.244716 2 C py 20 -0.207135 1 S py
114 -0.192543 4 Cl py 119 -0.190632 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.265225D-01
MO Center= -2.3D+00, -1.8D+00, -1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.807495 1 S s 49 -4.749795 2 C s
136 -4.731463 5 H s 84 2.150222 3 Cl s
25 -1.671817 1 S pz 23 1.341777 1 S px
51 1.132147 2 C py 52 0.691647 2 C pz
85 -0.616812 3 Cl px 119 0.516812 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.583651D-01
MO Center= -6.7D-01, 6.2D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.130655 2 C s 22 -5.177524 1 S s
84 -4.841022 3 Cl s 51 -3.082147 2 C py
119 -2.612233 4 Cl s 87 -1.683085 3 Cl pz
23 -1.359978 1 S px 24 -1.059380 1 S py
52 -1.011303 2 C pz 85 0.991921 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.593382D-01
MO Center= -1.2D+00, -8.3D-01, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.911678 3 Cl s 49 -2.909482 2 C s
23 -1.983541 1 S px 136 -1.803064 5 H s
87 1.722258 3 Cl pz 24 -1.509118 1 S py
50 -1.507865 2 C px 119 1.342791 4 Cl s
85 -1.126791 3 Cl px 52 1.029248 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.670259D-01
MO Center= 8.5D-01, -3.1D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.152698 1 S s 49 -1.730550 2 C s
119 -1.588461 4 Cl s 122 1.408245 4 Cl pz
50 1.267739 2 C px 84 1.225850 3 Cl s
136 -1.132754 5 H s 120 1.111578 4 Cl px
52 0.813038 2 C pz 51 0.802548 2 C py
Vector 34 Occ=0.000000D+00 E= 1.757036D-01
MO Center= -7.2D-01, 1.5D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.032250 2 C s 22 -5.179885 1 S s
119 -4.358896 4 Cl s 51 -2.466262 2 C py
136 2.093653 5 H s 122 1.453752 4 Cl pz
84 -1.332117 3 Cl s 120 1.229100 4 Cl px
52 1.216058 2 C pz 19 -0.911515 1 S px
Vector 35 Occ=0.000000D+00 E= 1.857059D-01
MO Center= -1.5D+00, -1.1D+00, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.748859 1 S py 25 -1.404232 1 S pz
119 -1.378191 4 Cl s 52 1.263712 2 C pz
50 0.982810 2 C px 20 -0.864728 1 S py
22 0.721720 1 S s 21 0.604734 1 S pz
122 0.568418 4 Cl pz 85 -0.541616 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.998627D-01
MO Center= -8.1D-01, 1.1D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.249137 2 C s 22 -7.219133 1 S s
84 -4.552859 3 Cl s 136 3.742123 5 H s
51 -3.317114 2 C py 119 -3.328221 4 Cl s
25 3.127178 1 S pz 24 1.338032 1 S py
52 -1.276430 2 C pz 87 -1.257845 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.196301D-01
MO Center= 4.9D-01, -4.8D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.545255 2 C s 22 -3.795372 1 S s
119 -2.540757 4 Cl s 84 -2.481144 3 Cl s
51 -2.309690 2 C py 23 -1.803496 1 S px
85 1.265386 3 Cl px 120 1.039295 4 Cl px
87 -0.638278 3 Cl pz 135 0.627316 5 H s
Vector 38 Occ=0.000000D+00 E= 2.242900D-01
MO Center= 4.6D-01, -8.4D-03, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.593017 2 C s 22 -1.963024 1 S s
51 -1.169981 2 C py 86 1.154472 3 Cl py
121 1.052764 4 Cl py 24 -0.974791 1 S py
135 0.796188 5 H s 119 -0.739470 4 Cl s
87 -0.686234 3 Cl pz 117 -0.633646 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.293484D-01
MO Center= 4.5D-01, 1.8D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.952438 2 C s 136 -1.795258 5 H s
121 -1.517996 4 Cl py 87 -1.028500 3 Cl pz
23 -0.841934 1 S px 86 0.663372 3 Cl py
135 0.645385 5 H s 24 -0.630047 1 S py
84 -0.609457 3 Cl s 117 0.607356 4 Cl py
Vector 40 Occ=0.000000D+00 E= 2.403775D-01
MO Center= -1.3D-01, 3.8D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.084892 2 C s 22 -6.320918 1 S s
84 -5.870841 3 Cl s 51 -4.095889 2 C py
119 -3.710143 4 Cl s 136 2.672488 5 H s
122 2.095804 4 Cl pz 52 -1.929912 2 C pz
23 -1.665712 1 S px 50 1.491599 2 C px
Vector 41 Occ=0.000000D+00 E= 2.489500D-01
MO Center= -5.3D-01, 2.4D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.155745 1 S s 136 -4.633338 5 H s
50 2.738605 2 C px 25 -2.660921 1 S pz
51 1.646792 2 C py 86 -1.579405 3 Cl py
20 1.244979 1 S py 120 -1.250185 4 Cl px
19 1.120528 1 S px 49 -1.050393 2 C s
Vector 42 Occ=0.000000D+00 E= 2.526144D-01
MO Center= 8.0D-01, 2.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.752216 1 S pz 85 -1.553949 3 Cl px
120 1.473822 4 Cl px 84 -1.396624 3 Cl s
50 1.342487 2 C px 122 -1.068127 4 Cl pz
136 0.951460 5 H s 22 0.854224 1 S s
52 -0.668287 2 C pz 116 -0.609888 4 Cl px
Vector 43 Occ=0.000000D+00 E= 2.543801D-01
MO Center= 4.6D-01, 2.9D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.281917 5 H s 119 -1.794362 4 Cl s
24 1.723166 1 S py 50 1.629792 2 C px
25 1.549330 1 S pz 84 -1.439434 3 Cl s
87 1.258116 3 Cl pz 49 -1.207968 2 C s
85 1.001545 3 Cl px 86 0.997683 3 Cl py
Vector 44 Occ=0.000000D+00 E= 2.708871D-01
MO Center= -8.1D-01, 1.1D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.640854 2 C s 22 -6.934897 1 S s
119 -3.655131 4 Cl s 52 2.958576 2 C pz
136 2.099515 5 H s 23 -1.996340 1 S px
121 -1.531120 4 Cl py 6 1.187156 1 S s
51 -1.044564 2 C py 120 0.867331 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.818830D-01
MO Center= -6.9D-01, 5.5D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.781717 1 S s 119 -4.868397 4 Cl s
52 4.338487 2 C pz 50 4.055500 2 C px
49 -2.576029 2 C s 136 -2.381183 5 H s
25 -1.819866 1 S pz 23 1.779815 1 S px
24 1.642401 1 S py 85 -1.362703 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.890926D-01
MO Center= -3.0D-01, 3.5D-01, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.298495 3 Cl s 49 6.050462 2 C s
50 4.438694 2 C px 52 -3.053603 2 C pz
119 -2.319744 4 Cl s 24 1.922708 1 S py
136 1.692909 5 H s 25 1.537173 1 S pz
86 -1.398318 3 Cl py 87 -1.363875 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.995222D-01
MO Center= -5.3D-01, -1.4D-01, -7.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.569520 1 S s 135 -2.331942 5 H s
84 -2.247518 3 Cl s 21 -1.605445 1 S pz
119 1.609194 4 Cl s 49 -1.567279 2 C s
52 -1.408849 2 C pz 121 1.396968 4 Cl py
23 0.928120 1 S px 51 -0.835026 2 C py
Vector 48 Occ=0.000000D+00 E= 3.252694D-01
MO Center= 5.6D-01, -1.2D-02, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.855747 2 C s 84 -8.608569 3 Cl s
119 -7.913627 4 Cl s 22 5.231023 1 S s
50 4.082324 2 C px 87 -2.555797 3 Cl pz
122 2.088629 4 Cl pz 120 1.804966 4 Cl px
23 1.605032 1 S px 85 1.550661 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.525553D-01
MO Center= 3.1D-01, 9.1D-02, -5.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -11.096510 4 Cl s 49 10.586862 2 C s
52 3.597931 2 C pz 84 3.290088 3 Cl s
51 -3.273437 2 C py 122 2.808668 4 Cl pz
120 2.102788 4 Cl px 22 -1.859597 1 S s
135 -1.499425 5 H s 87 1.249611 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.832554D-01
MO Center= -7.4D-01, 8.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.957151 2 C s 22 -16.647588 1 S s
84 -15.906744 3 Cl s 51 -8.700102 2 C py
119 -8.048976 4 Cl s 136 3.621716 5 H s
87 -3.431189 3 Cl pz 52 -3.343012 2 C pz
23 -2.728914 1 S px 85 2.262434 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.742262D-01
MO Center= -1.9D+00, -5.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.073679 2 C s 22 -5.907879 1 S s
84 -4.232700 3 Cl s 25 2.900209 1 S pz
21 -2.435706 1 S pz 51 -2.087851 2 C py
136 1.981039 5 H s 23 -1.610753 1 S px
52 -1.356525 2 C pz 119 -1.287580 4 Cl s
Vector 52 Occ=0.000000D+00 E= 4.889099D-01
MO Center= -1.7D+00, -6.6D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.593701 1 S s 49 -3.143937 2 C s
19 2.568131 1 S px 136 -1.692068 5 H s
20 1.638829 1 S py 84 1.438363 3 Cl s
25 -1.333105 1 S pz 50 1.304657 2 C px
135 -1.007837 5 H s 51 0.975687 2 C py
Vector 53 Occ=0.000000D+00 E= 4.955716D-01
MO Center= -1.6D+00, -6.2D-01, 2.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.555616 2 C s 22 -3.073134 1 S s
20 -2.322803 1 S py 84 -2.311311 3 Cl s
51 -1.444807 2 C py 23 -1.417551 1 S px
24 1.313469 1 S py 119 -1.101064 4 Cl s
19 1.035381 1 S px 17 0.828325 1 S py
Vector 54 Occ=0.000000D+00 E= 5.301124D-01
MO Center= -5.0D-01, -2.6D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.235828 4 Cl s 49 -1.439757 2 C s
135 1.048418 5 H s 122 -0.816549 4 Cl pz
51 0.624677 2 C py 84 -0.610616 3 Cl s
120 -0.598843 4 Cl px 52 -0.546263 2 C pz
19 0.533636 1 S px 87 -0.528414 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.538117D-01
MO Center= -7.2D-01, -3.0D-01, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.506536 2 C s 119 -1.974800 4 Cl s
22 -1.386894 1 S s 21 0.936576 1 S pz
52 0.857182 2 C pz 135 0.822786 5 H s
83 -0.817910 3 Cl pz 84 0.648765 3 Cl s
23 -0.605083 1 S px 87 0.604236 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.782133D-01
MO Center= -4.0D-01, -3.3D-01, -3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.670926 5 H s 21 1.574228 1 S pz
119 1.291921 4 Cl s 20 1.216621 1 S py
136 -1.105189 5 H s 83 -0.999048 3 Cl pz
81 0.965548 3 Cl px 45 0.863595 2 C s
24 -0.762663 1 S py 6 -0.728303 1 S s
Vector 57 Occ=0.000000D+00 E= 5.945371D-01
MO Center= -4.3D-01, -1.3D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.385587 2 C s 119 -2.676509 4 Cl s
50 1.065481 2 C px 45 -0.960819 2 C s
52 0.935834 2 C pz 22 0.910460 1 S s
82 0.736687 3 Cl py 136 -0.687427 5 H s
81 -0.671130 3 Cl px 51 -0.659796 2 C py
Vector 58 Occ=0.000000D+00 E= 5.960252D-01
MO Center= 8.9D-01, -1.6D-02, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.805156 4 Cl pz 52 1.146978 2 C pz
119 -1.117790 4 Cl s 116 1.083196 4 Cl px
84 1.047324 3 Cl s 83 1.026778 3 Cl pz
122 -0.835930 4 Cl pz 22 0.812309 1 S s
117 -0.747306 4 Cl py 135 -0.727121 5 H s
Vector 59 Occ=0.000000D+00 E= 6.070056D-01
MO Center= -3.0D-01, -2.0D-01, -5.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.144657 2 C s 84 -4.157240 3 Cl s
119 -3.884247 4 Cl s 22 -3.052571 1 S s
51 -2.755651 2 C py 135 -2.489178 5 H s
136 2.338632 5 H s 21 -1.746296 1 S pz
20 -1.475685 1 S py 25 1.388618 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.367134D-01
MO Center= 6.4D-01, 1.9D-01, 6.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.075505 2 C px 46 1.028837 2 C px
117 0.954304 4 Cl py 118 0.944323 4 Cl pz
82 0.750536 3 Cl py 122 -0.613381 4 Cl pz
84 0.602857 3 Cl s 114 -0.556694 4 Cl py
119 0.552055 4 Cl s 83 -0.544213 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.450642D-01
MO Center= 9.1D-01, 7.5D-03, -6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.234100 1 S s 49 -3.093320 2 C s
136 -2.029801 5 H s 84 1.477622 3 Cl s
51 1.367394 2 C py 81 1.347059 3 Cl px
85 -1.299093 3 Cl px 83 1.225673 3 Cl pz
117 1.119144 4 Cl py 82 0.994963 3 Cl py
Vector 62 Occ=0.000000D+00 E= 6.536359D-01
MO Center= 5.4D-01, 1.4D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.325030 2 C s 119 -2.349994 4 Cl s
51 -1.645656 2 C py 84 -1.576259 3 Cl s
82 -1.275060 3 Cl py 22 -1.253104 1 S s
45 -1.110401 2 C s 86 1.009145 3 Cl py
117 1.013923 4 Cl py 121 -0.812760 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.568313D-01
MO Center= 9.9D-01, -4.1D-02, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.786338 4 Cl px 120 -1.405395 4 Cl px
85 0.969702 3 Cl px 81 -0.963713 3 Cl px
118 -0.875750 4 Cl pz 113 -0.718846 4 Cl px
122 0.719310 4 Cl pz 84 -0.598336 3 Cl s
25 -0.493691 1 S pz 52 -0.490406 2 C pz
Vector 64 Occ=0.000000D+00 E= 6.663299D-01
MO Center= 4.9D-01, 3.4D-02, 6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.984429 2 C s 22 -2.261733 1 S s
136 1.782795 5 H s 84 -1.688461 3 Cl s
45 1.429954 2 C s 119 -1.374722 4 Cl s
82 -1.238497 3 Cl py 83 -1.116762 3 Cl pz
86 0.873501 3 Cl py 51 -0.777075 2 C py
Vector 65 Occ=0.000000D+00 E= 6.730638D-01
MO Center= 3.2D-01, 7.3D-02, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.919122 2 C s 46 1.219920 2 C px
117 -1.018598 4 Cl py 119 -0.956543 4 Cl s
135 -0.802059 5 H s 50 -0.792843 2 C px
81 0.770432 3 Cl px 51 -0.723189 2 C py
121 0.658841 4 Cl py 84 -0.603279 3 Cl s
Vector 66 Occ=0.000000D+00 E= 6.950738D-01
MO Center= 2.8D-01, 1.0D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.505532 2 C pz 22 1.437380 1 S s
119 -1.389108 4 Cl s 49 0.892137 2 C s
83 0.704114 3 Cl pz 52 -0.613324 2 C pz
117 -0.614462 4 Cl py 116 0.603240 4 Cl px
135 -0.542059 5 H s 118 0.535124 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 7.224302D-01
MO Center= 2.1D-01, -4.6D-02, -3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.210348 2 C s 22 -2.746578 1 S s
119 -2.244877 4 Cl s 136 1.871585 5 H s
84 -1.811080 3 Cl s 135 -1.779722 5 H s
51 -1.371118 2 C py 20 -1.202228 1 S py
21 -1.193164 1 S pz 25 1.085868 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.387173D-01
MO Center= 5.6D-01, 2.5D-03, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.809900 1 S s 49 -1.665590 2 C s
84 1.339981 3 Cl s 136 -1.028240 5 H s
48 0.812602 2 C pz 21 0.742725 1 S pz
25 -0.542241 1 S pz 83 0.512765 3 Cl pz
132 -0.483989 4 Cl d 2 51 0.466390 2 C py
Vector 69 Occ=0.000000D+00 E= 7.470127D-01
MO Center= 2.0D-01, 5.2D-02, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.395488 4 Cl s 49 3.358721 2 C s
22 1.786974 1 S s 84 -1.208763 3 Cl s
48 1.083604 2 C pz 50 1.003607 2 C px
118 0.870106 4 Cl pz 51 -0.845556 2 C py
6 -0.837931 1 S s 116 0.740005 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.657959D-01
MO Center= 2.8D-01, 6.5D-02, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.073482 3 Cl s 49 -2.071169 2 C s
22 -1.650353 1 S s 48 1.092245 2 C pz
83 0.852433 3 Cl pz 46 -0.807222 2 C px
19 -0.770372 1 S px 6 0.754849 1 S s
87 0.734224 3 Cl pz 136 0.723777 5 H s
Vector 71 Occ=0.000000D+00 E= 8.011764D-01
MO Center= -8.9D-01, -1.8D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.226894 3 Cl s 49 2.979720 2 C s
6 -2.279391 1 S s 22 1.228015 1 S s
135 1.190062 5 H s 50 1.126207 2 C px
5 0.895665 1 S s 87 -0.812317 3 Cl pz
46 -0.803701 2 C px 51 -0.750659 2 C py
Vector 72 Occ=0.000000D+00 E= 8.621541D-01
MO Center= -8.1D-02, -8.3D-02, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.361976 1 S s 48 0.984981 2 C pz
84 0.987052 3 Cl s 49 -0.807287 2 C s
83 0.810933 3 Cl pz 21 -0.791647 1 S pz
119 -0.747246 4 Cl s 6 -0.716068 1 S s
85 -0.639877 3 Cl px 117 -0.602572 4 Cl py
Vector 73 Occ=0.000000D+00 E= 8.806854D-01
MO Center= 2.3D-01, 3.4D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.595063 2 C s 119 -3.705590 4 Cl s
22 -2.768574 1 S s 84 -1.892573 3 Cl s
51 -1.233495 2 C py 47 -1.086273 2 C py
46 1.036093 2 C px 122 0.911258 4 Cl pz
116 0.751614 4 Cl px 136 0.672345 5 H s
Vector 74 Occ=0.000000D+00 E= 8.842162D-01
MO Center= 7.4D-02, 2.9D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.946459 2 C s 84 -3.958731 3 Cl s
22 -3.519310 1 S s 119 -2.040543 4 Cl s
51 -1.389839 2 C py 46 1.306292 2 C px
136 1.301005 5 H s 87 -0.870929 3 Cl pz
47 -0.834781 2 C py 48 -0.759112 2 C pz
Vector 75 Occ=0.000000D+00 E= 9.098915D-01
MO Center= -2.4D-01, 4.0D-01, -8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.080411 2 C s 22 -5.200716 1 S s
84 -4.740630 3 Cl s 119 -2.579917 4 Cl s
51 -2.189105 2 C py 47 -1.646644 2 C py
6 -1.483257 1 S s 23 -1.231611 1 S px
87 -1.195822 3 Cl pz 135 1.086364 5 H s
Vector 76 Occ=0.000000D+00 E= 9.512597D-01
MO Center= 1.4D-01, 3.0D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.919399 2 C s 119 -4.610271 4 Cl s
84 -3.752672 3 Cl s 6 -2.878421 1 S s
50 2.407706 2 C px 46 -1.920292 2 C px
51 -1.495043 2 C py 45 1.013519 2 C s
24 0.885710 1 S py 47 -0.880269 2 C py
Vector 77 Occ=0.000000D+00 E= 9.571631D-01
MO Center= -1.0D+00, -3.5D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.198752 2 C s 119 -1.236570 4 Cl s
134 1.096927 5 H s 6 -0.904045 1 S s
45 -0.887450 2 C s 25 -0.843375 1 S pz
21 0.753897 1 S pz 135 -0.715793 5 H s
51 -0.690253 2 C py 84 -0.652918 3 Cl s
Vector 78 Occ=0.000000D+00 E= 9.736532D-01
MO Center= 1.1D-01, 4.1D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.773457 3 Cl s 49 -3.344791 2 C s
52 2.601287 2 C pz 22 1.829517 1 S s
48 -1.578307 2 C pz 119 -1.439898 4 Cl s
68 -1.428743 3 Cl s 136 -1.345842 5 H s
25 -1.045415 1 S pz 103 0.915309 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.036453D+00
MO Center= -1.2D+00, -3.6D-02, -1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.661298 2 C s 84 -6.512986 3 Cl s
22 -6.094172 1 S s 119 -5.226137 4 Cl s
6 -4.877752 1 S s 51 -4.711296 2 C py
5 2.104418 1 S s 19 -1.775651 1 S px
87 -1.288344 3 Cl pz 122 1.281386 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.047975D+00
MO Center= -1.4D+00, -7.3D-01, -6.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.881193 2 C s 119 -2.109694 4 Cl s
6 -1.247423 1 S s 22 -1.240254 1 S s
51 -1.187725 2 C py 84 -1.135318 3 Cl s
141 0.955160 5 H py 48 -0.768524 2 C pz
140 -0.667023 5 H px 68 -0.522113 3 Cl s
Vector 81 Occ=0.000000D+00 E= 1.086247D+00
MO Center= -1.1D+00, -4.9D-01, -7.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.296973 3 Cl s 49 -2.792729 2 C s
6 2.413578 1 S s 19 1.247592 1 S px
135 -1.153457 5 H s 45 -1.134547 2 C s
5 -1.053617 1 S s 52 1.000489 2 C pz
87 0.929767 3 Cl pz 140 -0.913767 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187240D+00
MO Center= -7.4D-02, 6.0D-02, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.557805 2 C s 22 -5.173593 1 S s
45 -3.399217 2 C s 6 2.032672 1 S s
23 -1.768810 1 S px 51 -1.758689 2 C py
41 1.659859 2 C s 84 -1.353640 3 Cl s
102 1.274012 4 Cl s 103 -1.119334 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.258780D+00
MO Center= -1.3D-01, 2.9D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.607478 2 C s 22 -2.157886 1 S s
84 -1.967728 3 Cl s 47 -1.037292 2 C py
62 -0.954361 2 C d 2 51 -0.905416 2 C py
103 -0.830155 4 Cl s 45 -0.688509 2 C s
52 -0.570248 2 C pz 102 0.540033 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.269155D+00
MO Center= 7.5D-02, 4.4D-01, 3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.134998 1 S s 60 1.002701 2 C d 0
49 -0.864528 2 C s 46 -0.530032 2 C px
50 0.454043 2 C px 58 0.455869 2 C d -2
62 -0.455193 2 C d 2 130 0.439543 4 Cl d 0
6 0.425655 1 S s 95 0.364123 3 Cl d 0
Vector 85 Occ=0.000000D+00 E= 1.292186D+00
MO Center= 5.3D-03, 2.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.401757 2 C s 84 -2.379435 3 Cl s
68 1.227925 3 Cl s 67 -1.094638 3 Cl s
102 1.097339 4 Cl s 103 -1.078939 4 Cl s
87 -0.933586 3 Cl pz 119 0.842991 4 Cl s
59 0.815312 2 C d -1 22 -0.715939 1 S s
Vector 86 Occ=0.000000D+00 E= 1.325273D+00
MO Center= -1.3D-02, 1.1D-01, -3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.919677 4 Cl s 68 1.547522 3 Cl s
84 -1.518277 3 Cl s 67 -1.455791 3 Cl s
103 -1.415407 4 Cl s 49 -1.170816 2 C s
102 1.106293 4 Cl s 45 0.783708 2 C s
52 -0.761023 2 C pz 122 -0.692640 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.436497D+00
MO Center= 4.7D-02, 2.4D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.975711 2 C s 6 -3.683494 1 S s
47 -2.563599 2 C py 68 -2.336585 3 Cl s
103 -2.248890 4 Cl s 41 -1.848082 2 C s
49 1.726595 2 C s 19 -1.383996 1 S px
67 1.313545 3 Cl s 102 1.288498 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507596D+00
MO Center= -8.0D-01, -3.6D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.691565 1 S s 46 2.364106 2 C px
103 -2.188894 4 Cl s 135 -2.052159 5 H s
142 -2.045083 5 H pz 18 -1.982773 1 S pz
134 -1.968460 5 H s 22 -1.573632 1 S s
45 1.526813 2 C s 68 -1.421111 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.533952D+00
MO Center= -6.3D-02, 3.7D-01, -4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.193594 3 Cl s 48 3.208855 2 C pz
84 -1.797455 3 Cl s 46 -1.773360 2 C px
83 1.522990 3 Cl pz 67 -1.483490 3 Cl s
61 -1.289676 2 C d 1 52 -1.136714 2 C pz
45 -1.051037 2 C s 103 -1.016211 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.548077D+00
MO Center= -3.8D-01, -2.5D-02, 6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.504727 4 Cl s 46 -2.287176 2 C px
119 -1.988091 4 Cl s 48 -1.869474 2 C pz
134 -1.625305 5 H s 135 -1.622894 5 H s
142 -1.625822 5 H pz 18 -1.529303 1 S pz
102 -1.380651 4 Cl s 17 -1.142516 1 S py
Vector 91 Occ=0.000000D+00 E= 1.900182D+00
MO Center= -1.7D+00, -4.8D-01, 5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.237694 2 C s 17 1.653300 1 S py
14 -1.431429 1 S py 20 -1.036783 1 S py
22 -1.023871 1 S s 16 -0.997091 1 S px
13 0.869346 1 S px 84 -0.827947 3 Cl s
18 -0.732892 1 S pz 15 0.680243 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.994926D+00
MO Center= -1.7D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.401682 2 C s 18 3.224719 1 S pz
84 -2.292054 3 Cl s 22 -2.033766 1 S s
6 -1.993995 1 S s 134 1.856240 5 H s
15 -1.766559 1 S pz 119 -1.604509 4 Cl s
51 -1.414419 2 C py 21 -1.173158 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.120871D+00
MO Center= -1.6D+00, -3.8D-01, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.684926 1 S px 6 2.668483 1 S s
45 -2.202673 2 C s 17 1.835023 1 S py
22 -1.683417 1 S s 13 -1.558422 1 S px
46 1.487205 2 C px 47 1.413321 2 C py
84 1.153783 3 Cl s 50 -1.116768 2 C px
Vector 94 Occ=0.000000D+00 E= 2.384423D+00
MO Center= -1.4D+00, -4.2D-01, 9.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.958778 2 C s 28 -0.832171 1 S d 0
119 -0.823073 4 Cl s 33 0.713782 1 S d 0
26 -0.517921 1 S d -2 134 -0.396460 5 H s
29 0.367346 1 S d 1 76 0.365700 3 Cl py
79 -0.365034 3 Cl py 31 0.354145 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.398337D+00
MO Center= -1.5D+00, -4.4D-01, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.921643 1 S d -1 32 -0.815387 1 S d -1
6 -0.774938 1 S s 49 0.758545 2 C s
134 0.693829 5 H s 22 -0.428595 1 S s
29 0.413278 1 S d 1 21 0.390532 1 S pz
119 -0.376160 4 Cl s 34 -0.328757 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.426503D+00
MO Center= -1.2D+00, -3.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.619356 2 C s 30 0.863103 1 S d 2
35 -0.655871 1 S d 2 22 -0.643003 1 S s
84 -0.635893 3 Cl s 114 -0.513404 4 Cl py
111 0.509368 4 Cl py 119 -0.415608 4 Cl s
27 0.411509 1 S d -1 110 0.407840 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.465400D+00
MO Center= 7.5D-01, 6.5D-02, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.071541 3 Cl py 76 1.009696 3 Cl py
115 0.953357 4 Cl pz 112 -0.891550 4 Cl pz
80 0.830318 3 Cl pz 78 0.821993 3 Cl px
75 -0.777983 3 Cl px 77 -0.766576 3 Cl pz
114 0.765476 4 Cl py 111 -0.727959 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.478515D+00
MO Center= 2.1D-01, 3.9D-02, -9.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.313663 3 Cl py 76 1.222802 3 Cl py
78 -1.090305 3 Cl px 75 1.027339 3 Cl px
82 0.763245 3 Cl py 81 0.712990 3 Cl px
22 0.688315 1 S s 49 -0.636025 2 C s
136 -0.590652 5 H s 70 -0.484117 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.495789D+00
MO Center= 4.5D-01, -1.2D-01, 9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.586018 4 Cl py 111 1.453747 4 Cl py
117 0.850454 4 Cl py 49 -0.845790 2 C s
113 -0.667121 4 Cl px 110 0.637735 4 Cl px
6 0.629436 1 S s 115 0.614361 4 Cl pz
105 -0.573447 4 Cl py 84 0.544621 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.510702D+00
MO Center= 6.7D-01, -5.5D-02, 9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.453366 2 C s 113 -1.148209 4 Cl px
78 -1.078686 3 Cl px 110 1.063160 4 Cl px
75 0.979399 3 Cl px 115 0.791086 4 Cl pz
112 -0.747307 4 Cl pz 79 0.720673 3 Cl py
84 -0.669525 3 Cl s 76 -0.652954 3 Cl py
Vector 101 Occ=0.000000D+00 E= 2.522961D+00
MO Center= -5.3D-01, -2.0D-01, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.322635 2 C s 22 -1.427194 1 S s
84 -1.284833 3 Cl s 80 0.901453 3 Cl pz
77 -0.801669 3 Cl pz 6 -0.707310 1 S s
79 0.637498 3 Cl py 34 -0.611462 1 S d 1
29 0.598764 1 S d 1 135 0.574000 5 H s
Vector 102 Occ=0.000000D+00 E= 2.568045D+00
MO Center= -2.6D-01, -9.6D-02, -9.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.192391 2 C s 134 -1.152114 5 H s
46 -0.934186 2 C px 17 -0.885301 1 S py
6 -0.876690 1 S s 16 -0.838025 1 S px
31 -0.829134 1 S d -2 26 0.662434 1 S d -2
33 0.634104 1 S d 0 18 -0.549252 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.586293D+00
MO Center= 3.5D-01, -1.7D-02, -5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -0.722738 5 H s 80 0.677891 3 Cl pz
119 0.632863 4 Cl s 46 -0.619263 2 C px
78 -0.614839 3 Cl px 92 0.613044 3 Cl d 2
17 -0.574658 1 S py 77 -0.531330 3 Cl pz
68 0.507887 3 Cl s 75 0.503221 3 Cl px
Vector 104 Occ=0.000000D+00 E= 2.590520D+00
MO Center= 5.7D-01, -2.9D-02, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.343614 4 Cl px 110 -1.088759 4 Cl px
115 1.059671 4 Cl pz 48 0.986464 2 C pz
112 -0.829568 4 Cl pz 52 -0.809211 2 C pz
119 0.791625 4 Cl s 103 -0.782275 4 Cl s
78 -0.738284 3 Cl px 84 -0.621090 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.615319D+00
MO Center= 6.5D-01, 1.2D-01, -6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.238333 2 C s 84 -0.643980 3 Cl s
119 -0.613467 4 Cl s 80 0.570971 3 Cl pz
92 -0.539153 3 Cl d 2 77 -0.455957 3 Cl pz
89 -0.455677 3 Cl d -1 135 -0.420772 5 H s
46 -0.416846 2 C px 88 -0.410909 3 Cl d -2
Vector 106 Occ=0.000000D+00 E= 2.621296D+00
MO Center= 8.2D-01, 3.8D-02, 8.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.608549 2 C s 84 -1.228521 3 Cl s
119 -1.184965 4 Cl s 22 -0.893184 1 S s
80 0.784020 3 Cl pz 51 -0.744211 2 C py
115 -0.699418 4 Cl pz 127 -0.653811 4 Cl d 2
77 -0.638510 3 Cl pz 136 0.632625 5 H s
Vector 107 Occ=0.000000D+00 E= 2.634373D+00
MO Center= 4.1D-01, 1.1D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.884486 2 C pz 80 0.695959 3 Cl pz
78 -0.674163 3 Cl px 49 0.564973 2 C s
68 0.550591 3 Cl s 18 -0.525704 1 S pz
75 0.516774 3 Cl px 77 -0.516255 3 Cl pz
34 0.471184 1 S d 1 113 0.444913 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.670831D+00
MO Center= 2.6D-01, -7.2D-02, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.341367 5 H s 22 1.315678 1 S s
45 -1.028287 2 C s 47 0.766790 2 C py
16 0.714376 1 S px 6 0.704250 1 S s
46 0.674362 2 C px 17 0.651716 1 S py
49 -0.590349 2 C s 18 0.542787 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.704071D+00
MO Center= 3.6D-01, 8.7D-03, -7.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.192297 5 H s 6 -1.022458 1 S s
84 0.530849 3 Cl s 18 0.515691 1 S pz
89 0.506277 3 Cl d -1 88 -0.494284 3 Cl d -2
48 -0.481558 2 C pz 45 0.445146 2 C s
133 -0.440001 5 H s 94 -0.402300 3 Cl d -1
Vector 110 Occ=0.000000D+00 E= 2.744463D+00
MO Center= 6.7D-01, -1.7D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.178670 2 C s 22 -1.158219 1 S s
80 -0.740693 3 Cl pz 115 0.678630 4 Cl pz
47 -0.634343 2 C py 46 0.563188 2 C px
77 0.547178 3 Cl pz 112 -0.526699 4 Cl pz
123 0.469685 4 Cl d -2 51 -0.448253 2 C py
Vector 111 Occ=0.000000D+00 E= 2.750271D+00
MO Center= 5.7D-01, -3.9D-02, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.569187 2 C s 119 -0.887965 4 Cl s
134 -0.756512 5 H s 84 -0.727680 3 Cl s
127 0.594264 4 Cl d 2 126 -0.482240 4 Cl d 1
132 -0.483650 4 Cl d 2 50 0.455584 2 C px
133 0.413144 5 H s 131 0.384531 4 Cl d 1
Vector 112 Occ=0.000000D+00 E= 2.773611D+00
MO Center= 6.9D-01, 1.3D-01, 4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.246027 2 C pz 84 -0.720398 3 Cl s
49 0.671216 2 C s 52 -0.658659 2 C pz
125 -0.648462 4 Cl d 0 68 0.595543 3 Cl s
80 0.590931 3 Cl pz 103 -0.567270 4 Cl s
115 0.524604 4 Cl pz 130 0.511759 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.787924D+00
MO Center= 5.3D-01, 3.8D-02, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.115670 2 C s 84 -1.552003 3 Cl s
134 1.060491 5 H s 48 -1.054451 2 C pz
6 -0.955543 1 S s 22 -0.698505 1 S s
103 0.683097 4 Cl s 46 -0.623254 2 C px
118 -0.625613 4 Cl pz 83 -0.566536 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.842048D+00
MO Center= -3.0D-01, -1.9D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.854792 5 H s 6 -1.793373 1 S s
49 1.475131 2 C s 18 1.321527 1 S pz
119 -1.240201 4 Cl s 133 -1.093796 5 H s
68 0.926610 3 Cl s 142 0.922919 5 H pz
46 -0.904479 2 C px 135 -0.776110 5 H s
Vector 115 Occ=0.000000D+00 E= 2.886400D+00
MO Center= -1.4D-01, 2.4D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.286867 2 C s 84 -2.986714 3 Cl s
119 -2.408551 4 Cl s 45 2.365551 2 C s
22 -2.296041 1 S s 6 -2.247436 1 S s
47 -1.909173 2 C py 134 1.592320 5 H s
51 -1.497528 2 C py 103 -1.182874 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.190553D+00
MO Center= -3.1D-01, 3.7D-01, 2.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.249413 2 C s 6 -2.204228 1 S s
49 -1.756866 2 C s 43 -1.527789 2 C py
16 -1.436080 1 S px 22 1.343642 1 S s
39 1.065831 2 C py 17 -0.905945 1 S py
103 -0.812341 4 Cl s 31 -0.727644 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.325365D+00
MO Center= 3.0D-02, 4.5D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.023500 2 C s 42 -1.656904 2 C px
103 1.419003 4 Cl s 45 -1.329904 2 C s
38 1.118783 2 C px 115 -1.072181 4 Cl pz
68 0.990230 3 Cl s 80 0.891637 3 Cl pz
84 -0.871426 3 Cl s 46 -0.764803 2 C px
Vector 118 Occ=0.000000D+00 E= 3.385488D+00
MO Center= -1.3D-02, 4.8D-01, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.830439 3 Cl s 44 1.629042 2 C pz
80 1.301591 3 Cl pz 40 -1.112582 2 C pz
103 -1.019367 4 Cl s 61 -1.004222 2 C d 1
48 0.991206 2 C pz 78 -0.851913 3 Cl px
134 -0.848126 5 H s 45 -0.740752 2 C s
Vector 119 Occ=0.000000D+00 E= 3.590425D+00
MO Center= -1.8D-01, 6.4D-01, 4.9D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.110513 2 C d 2 62 -0.801121 2 C d 2
45 0.607023 2 C s 6 -0.598336 1 S s
47 -0.527018 2 C py 16 -0.481876 1 S px
49 0.342391 2 C s 55 -0.326496 2 C d 0
84 -0.316480 3 Cl s 35 -0.286550 1 S d 2
Vector 120 Occ=0.000000D+00 E= 3.609808D+00
MO Center= -1.4D-01, 5.8D-01, 8.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.884405 2 C d 0 45 0.797382 2 C s
103 -0.689453 4 Cl s 115 0.576657 4 Cl pz
60 -0.563323 2 C d 0 49 -0.501863 2 C s
56 -0.484328 2 C d 1 58 -0.430905 2 C d -2
47 -0.415069 2 C py 53 0.408825 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.629421D+00
MO Center= -1.3D-01, 6.0D-01, -4.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.176772 3 Cl s 45 -0.906535 2 C s
59 -0.863166 2 C d -1 80 0.822767 3 Cl pz
48 0.815687 2 C pz 54 0.781750 2 C d -1
6 0.659052 1 S s 18 -0.647753 1 S pz
56 -0.623708 2 C d 1 78 -0.507679 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.732938D+00
MO Center= -1.5D-01, 6.3D-01, 4.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.995830 1 S s 46 0.980008 2 C px
84 0.868663 3 Cl s 48 -0.855639 2 C pz
49 -0.825396 2 C s 68 -0.800200 3 Cl s
58 -0.739191 2 C d -2 53 0.661701 2 C d -2
56 -0.621315 2 C d 1 61 0.572562 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.743175D+00
MO Center= -2.4D-01, 5.6D-01, -2.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.388645 2 C s 6 -1.187768 1 S s
46 -1.063061 2 C px 48 -0.961670 2 C pz
103 0.942635 4 Cl s 58 0.855560 2 C d -2
53 -0.832122 2 C d -2 119 -0.822060 4 Cl s
59 0.632733 2 C d -1 54 -0.615070 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.921930D+00
MO Center= -1.5D+00, -9.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.993806 5 H py 49 -0.743962 2 C s
119 0.660211 4 Cl s 141 -0.646278 5 H py
137 -0.574734 5 H px 139 -0.484541 5 H pz
140 0.388488 5 H px 142 0.340179 5 H pz
20 0.247370 1 S py 48 -0.195578 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.007293D+00
MO Center= -1.5D+00, -9.6D-01, -1.2D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.038231 1 S s 142 -0.930816 5 H pz
139 0.904984 5 H pz 137 -0.879356 5 H px
22 -0.701457 1 S s 135 -0.679822 5 H s
140 0.670705 5 H px 136 0.578780 5 H s
18 -0.492939 1 S pz 49 0.409612 2 C s
Vector 126 Occ=0.000000D+00 E= 4.097619D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.188558 5 H s 6 1.093860 1 S s
142 -0.954184 5 H pz 139 0.774291 5 H pz
119 -0.768500 4 Cl s 138 0.750867 5 H py
141 -0.738039 5 H py 137 0.684259 5 H px
84 0.602449 3 Cl s 18 -0.567366 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.265051D+00
MO Center= -1.7D+00, -4.9D-01, 5.3D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.150543 2 C s 4 3.015812 1 S s
3 -2.562376 1 S s 5 -1.908786 1 S s
84 1.408237 3 Cl s 6 1.192355 1 S s
119 1.074031 4 Cl s 51 0.856695 2 C py
2 0.456687 1 S s 134 0.422238 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012051D+01
MO Center= 7.4D-01, 1.6D-01, -1.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.043247 3 Cl s 65 -2.561324 3 Cl s
67 -1.966049 3 Cl s 68 1.725107 3 Cl s
49 -1.210027 2 C s 22 1.086822 1 S s
101 0.932080 4 Cl s 45 -0.782455 2 C s
100 -0.783922 4 Cl s 103 0.634579 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012701D+01
MO Center= 9.2D-01, -4.6D-02, 1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.038743 4 Cl s 100 -2.560384 4 Cl s
102 -1.937764 4 Cl s 103 1.617146 4 Cl s
49 -1.413849 2 C s 84 1.241577 3 Cl s
22 1.141399 1 S s 119 -0.942080 4 Cl s
66 -0.928861 3 Cl s 65 0.783391 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768306D+01
MO Center= -1.7D+00, -4.9D-01, 6.7D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.088598 1 S py 8 -0.958880 1 S py
14 -0.752070 1 S py 10 -0.686478 1 S px
49 0.662283 2 C s 7 0.604715 1 S px
12 -0.488896 1 S pz 17 0.482327 1 S py
13 0.472696 1 S px 9 0.430632 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781499D+01
MO Center= -1.7D+00, -4.9D-01, 7.3D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.528612 2 C s 12 1.300538 1 S pz
9 -1.135246 1 S pz 15 -0.956033 1 S pz
18 0.884499 1 S pz 84 -0.639846 3 Cl s
22 -0.593757 1 S s 6 -0.483094 1 S s
119 -0.481369 4 Cl s 11 0.415053 1 S py
Vector 132 Occ=0.000000D+00 E= 1.794121D+01
MO Center= -1.7D+00, -4.8D-01, 6.7D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.189792 1 S px 7 -1.028162 1 S px
13 -0.938864 1 S px 16 0.920828 1 S px
6 0.862476 1 S s 45 -0.773379 2 C s
11 0.752896 1 S py 8 -0.650548 1 S py
17 0.604191 1 S py 14 -0.597164 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364570D+01
MO Center= -1.9D-01, 6.5D-01, 4.9D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183479 2 C s 36 2.027213 2 C s
49 1.776508 2 C s 45 -0.927880 2 C s
22 -0.790529 1 S s 41 0.601296 2 C s
84 -0.511094 3 Cl s 119 -0.472749 4 Cl s
51 -0.404870 2 C py 23 -0.242003 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611844D+01
MO Center= 8.1D-01, 7.9D-02, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.922993 3 Cl py 70 1.903245 3 Cl py
109 -1.600650 4 Cl pz 106 -1.583836 4 Cl pz
76 -1.350442 3 Cl py 74 -1.325490 3 Cl pz
71 -1.311723 3 Cl pz 108 -1.284096 4 Cl py
105 -1.270766 4 Cl py 72 -1.164726 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616928D+01
MO Center= 8.6D-01, 2.1D-02, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.699583 4 Cl py 105 2.672767 4 Cl py
73 2.033980 3 Cl py 70 2.014021 3 Cl py
111 -1.900770 4 Cl py 76 -1.433313 3 Cl py
114 0.997811 4 Cl py 79 0.753438 3 Cl py
49 0.647185 2 C s 109 0.497214 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621409D+01
MO Center= 8.6D-01, 2.7D-02, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -2.032144 4 Cl px 104 -2.012783 4 Cl px
73 1.873645 3 Cl py 70 1.856082 3 Cl py
110 1.436014 4 Cl px 108 -1.376508 4 Cl py
105 -1.363426 4 Cl py 76 -1.325561 3 Cl py
109 1.248397 4 Cl pz 106 1.236471 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623754D+01
MO Center= 7.9D-01, 1.2D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.655545 3 Cl px 69 2.631163 3 Cl px
75 -1.881175 3 Cl px 107 1.584848 4 Cl px
104 1.570040 4 Cl px 110 -1.120402 4 Cl px
74 1.043612 3 Cl pz 71 1.034135 3 Cl pz
78 1.006606 3 Cl px 109 -0.821708 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.697754D+01
MO Center= 8.5D-01, 3.6D-02, 4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.949768 4 Cl pz 104 1.937361 4 Cl px
106 1.945266 4 Cl pz 107 1.941912 4 Cl px
71 1.481562 3 Cl pz 74 1.484511 3 Cl pz
112 -1.468360 4 Cl pz 110 -1.460831 4 Cl px
69 -1.374468 3 Cl px 72 -1.377395 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.722173D+01
MO Center= 7.8D-01, 1.1D-01, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.647920 3 Cl pz 74 2.648426 3 Cl pz
77 -2.024063 3 Cl pz 106 -1.832681 4 Cl pz
109 -1.833522 4 Cl pz 112 1.395223 4 Cl pz
80 1.358752 3 Cl pz 45 -1.080332 2 C s
69 -1.077122 3 Cl px 72 -1.077245 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895694D+02
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880637 1 S s 1 -1.538790 1 S s
3 -1.365237 1 S s 4 0.911532 1 S s
49 -0.708187 2 C s 5 -0.420449 1 S s
84 0.321231 3 Cl s 6 0.269010 1 S s
119 0.249334 4 Cl s 51 0.192865 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162242D+02
MO Center= 7.5D-01, 1.5D-01, -1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.769554 3 Cl s 63 -1.423022 3 Cl s
65 -1.341882 3 Cl s 66 0.916483 3 Cl s
99 -0.740100 4 Cl s 98 0.595207 4 Cl s
100 0.560877 4 Cl s 67 -0.429965 3 Cl s
101 -0.382353 4 Cl s 68 0.356005 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162324D+02
MO Center= 9.0D-01, -2.9D-02, 9.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.769487 4 Cl s 98 -1.423008 4 Cl s
100 -1.341588 4 Cl s 101 0.916152 4 Cl s
64 0.740209 3 Cl s 63 -0.595230 3 Cl s
65 -0.561573 3 Cl s 102 -0.432995 4 Cl s
49 -0.426872 2 C s 66 0.384247 3 Cl s
center of mass
--------------
x = -0.00135154 y = -0.07581660 z = -0.02849387
moments of inertia (a.u.)
------------------
605.404495642178 -103.144356955916 -22.461303002487
-103.144356955916 1059.795407114716 45.368842924719
-22.461303002487 45.368842924719 561.194663261511
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.109459 1.489527 1.489527 -3.088513
1 0 1 0 -0.425199 2.489372 2.489372 -5.403943
1 0 0 1 -0.369960 1.133028 1.133028 -2.636016
2 2 0 0 -42.383079 -149.151028 -149.151028 255.918977
2 1 1 0 0.042065 -27.087053 -27.087053 54.216170
2 1 0 1 0.173797 -6.919208 -6.919208 14.012213
2 0 2 0 -40.037420 -34.372442 -34.372442 28.707464
2 0 1 1 1.304352 10.592490 10.592490 -19.880627
2 0 0 2 -41.472188 -156.167325 -156.167325 270.862462
Line search:
step= 1.00 grad=-8.5D-05 hess= 2.8D-05 energy= -1357.278187 mode=downhill
new step= 1.50 predicted energy= -1357.278195
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 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.68938815 -0.48724929 0.06879024
2 C 6.0000 -0.19059049 0.65690692 0.04947326
3 Cl 17.0000 0.72203982 0.18658932 -1.52652296
4 Cl 17.0000 0.93027807 -0.06766072 1.42804399
5 H 1.0000 -1.55260100 -0.99071974 -1.15775874
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 245.5300198441
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.0933874927 -5.3356046853 -2.7106566119
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 404.3
Time prior to 1st pass: 404.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2781949304 -1.60D+03 7.29D-05 2.87D-05 405.7
d= 0,ls=0.0,diis 2 -1357.2782016258 -6.70D-06 3.05D-05 1.79D-06 407.0
d= 0,ls=0.0,diis 3 -1357.2782020577 -4.32D-07 1.14D-05 8.58D-07 408.4
d= 0,ls=0.0,diis 4 -1357.2782021782 -1.21D-07 6.33D-06 1.48D-07 409.8
Total DFT energy = -1357.278202178200
One electron energy = -2373.716816159031
Coulomb energy = 858.953493712126
Exchange-Corr. energy = -88.044899575407
Nuclear repulsion energy = 245.530019844111
Numeric. integr. density = 58.000005501386
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024882D+02
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024733D+02
MO Center= 9.3D-01, -6.8D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654129 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972558D+01
MO Center= -1.7D+00, -4.9D-01, 6.9D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046314D+01
MO Center= -1.9D-01, 6.6D-01, 4.9D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564140 2 C s 37 0.464424 2 C s
49 0.028496 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630094D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616093 3 Cl s 65 0.496346 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050286 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.615231D+00
MO Center= 9.3D-01, -6.7D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616122 4 Cl s 100 0.496342 4 Cl s
99 -0.327301 4 Cl s 98 -0.121985 4 Cl s
102 0.050206 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091488D+00
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598039 1 S s 3 0.515945 1 S s
2 -0.320410 1 S s 1 -0.119722 1 S s
5 0.046672 1 S s 49 0.041899 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354403D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.048770 3 Cl pz 69 -0.591578 3 Cl px
70 0.288735 3 Cl py 74 0.284296 3 Cl pz
72 -0.160362 3 Cl px 73 0.078266 3 Cl py
77 0.039133 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.349008D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.085308 3 Cl px 71 0.594067 3 Cl pz
72 0.294082 3 Cl px 74 0.160973 3 Cl pz
70 0.065831 3 Cl py 75 0.039227 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.348787D+00
MO Center= 7.2D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.203069 3 Cl py 73 0.325985 3 Cl py
71 -0.284529 3 Cl pz 69 0.082776 3 Cl px
74 -0.077099 3 Cl pz 76 0.043463 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.339351D+00
MO Center= 9.3D-01, -6.8D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.904492 4 Cl pz 104 0.720168 4 Cl px
105 -0.443347 4 Cl py 109 0.245181 4 Cl pz
107 0.195216 4 Cl px 108 -0.120176 4 Cl py
112 0.033733 4 Cl pz 110 0.026854 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.334244D+00
MO Center= 9.3D-01, -6.8D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.945760 4 Cl px 106 -0.795648 4 Cl pz
107 0.256269 4 Cl px 109 -0.215594 4 Cl pz
105 -0.086963 4 Cl py 110 0.034223 4 Cl px
112 -0.028797 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.333941D+00
MO Center= 9.3D-01, -6.8D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.153606 4 Cl py 104 0.348415 4 Cl px
108 0.312582 4 Cl py 106 0.288046 4 Cl pz
107 0.094410 4 Cl px 109 0.078051 4 Cl pz
111 0.041689 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012896D+00
MO Center= -1.7D+00, -4.9D-01, 6.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.476556 1 S pz 11 0.442351 1 S py
10 0.281753 1 S px 9 0.254885 1 S pz
8 0.236587 1 S py 7 0.150701 1 S px
15 0.037508 1 S pz 14 0.035058 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010417D+00
MO Center= -1.7D+00, -4.9D-01, 7.0D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.515034 1 S px 12 -0.457958 1 S pz
7 0.275695 1 S px 9 -0.245143 1 S pz
11 0.165179 1 S py 8 0.088422 1 S py
13 0.040376 1 S px 15 -0.035446 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.006866D+00
MO Center= -1.7D+00, -4.9D-01, 6.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.528732 1 S py 10 -0.397119 1 S px
8 0.283256 1 S py 12 -0.255955 1 S pz
7 -0.212750 1 S px 9 -0.137128 1 S pz
14 0.039489 1 S py 13 -0.029799 1 S px
Vector 17 Occ=2.000000D+00 E=-7.779774D-01
MO Center= 3.7D-01, 1.5D-01, -3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.406258 3 Cl s 68 0.373308 3 Cl s
49 -0.298357 2 C s 102 0.287301 4 Cl s
66 -0.275818 3 Cl s 103 0.266946 4 Cl s
41 0.227374 2 C s 101 -0.195950 4 Cl s
5 0.156811 1 S s 22 0.143441 1 S s
Vector 18 Occ=2.000000D+00 E=-7.107495D-01
MO Center= 7.6D-01, 6.7D-02, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.485338 4 Cl s 103 0.441819 4 Cl s
67 -0.388674 3 Cl s 68 -0.354279 3 Cl s
101 -0.325500 4 Cl s 66 0.259895 3 Cl s
100 -0.161883 4 Cl s 65 0.129298 3 Cl s
99 0.082242 4 Cl s 49 -0.070039 2 C s
Vector 19 Occ=2.000000D+00 E=-6.506015D-01
MO Center= -1.1D+00, -3.5D-01, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552238 1 S s 6 0.358370 1 S s
4 -0.317108 1 S s 67 -0.195269 3 Cl s
68 -0.185273 3 Cl s 102 -0.184672 4 Cl s
103 -0.173375 4 Cl s 3 -0.171815 1 S s
49 -0.153028 2 C s 66 0.129560 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.667902D-01
MO Center= -1.9D-01, 9.6D-03, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.386949 2 C s 45 0.346848 2 C s
49 -0.234310 2 C s 5 -0.208530 1 S s
103 -0.207755 4 Cl s 68 -0.200872 3 Cl s
102 -0.190914 4 Cl s 67 -0.175970 3 Cl s
6 -0.155498 1 S s 80 0.140389 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.232471D-01
MO Center= -6.7D-01, -1.8D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.268519 1 S pz 80 -0.205549 3 Cl pz
134 -0.180135 5 H s 6 0.177030 1 S s
5 0.150880 1 S s 15 0.148969 1 S pz
68 0.141488 3 Cl s 17 0.139613 1 S py
78 0.139472 3 Cl px 71 0.134546 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.808942D-01
MO Center= 2.3D-01, 5.8D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.263861 4 Cl pz 78 0.244248 3 Cl px
106 0.171466 4 Cl pz 17 -0.167886 1 S py
42 0.152994 2 C px 69 -0.152705 3 Cl px
81 0.140963 3 Cl px 118 -0.138648 4 Cl pz
44 0.137417 2 C pz 114 0.137550 4 Cl py
Vector 23 Occ=2.000000D+00 E=-2.602957D-01
MO Center= -1.3D-01, 3.2D-02, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.324367 3 Cl py 49 -0.282176 2 C s
6 0.221042 1 S s 16 -0.215676 1 S px
70 -0.201360 3 Cl py 82 0.196273 3 Cl py
22 0.175945 1 S s 113 0.154741 4 Cl px
5 0.149782 1 S s 76 0.149911 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.440577D-01
MO Center= 1.8D-01, 1.1D-02, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.274246 4 Cl py 80 0.272325 3 Cl pz
18 0.173428 1 S pz 71 -0.172137 3 Cl pz
105 0.170113 4 Cl py 117 -0.166277 4 Cl py
6 0.162903 1 S s 83 0.162309 3 Cl pz
113 0.148618 4 Cl px 77 0.129175 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.003237D-01
MO Center= 4.5D-01, -4.4D-02, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.326895 4 Cl px 79 -0.276453 3 Cl py
114 0.229041 4 Cl py 116 0.226024 4 Cl px
17 0.204317 1 S py 104 -0.203071 4 Cl px
82 -0.193384 3 Cl py 70 0.168401 3 Cl py
117 0.160831 4 Cl py 110 0.153509 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.855077D-01
MO Center= 1.0D-01, -2.9D-02, -4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.336841 3 Cl px 81 0.242131 3 Cl px
79 0.231509 3 Cl py 114 -0.230332 4 Cl py
69 -0.207327 3 Cl px 18 -0.184915 1 S pz
82 0.176172 3 Cl py 16 0.164310 1 S px
117 -0.160322 4 Cl py 75 0.157403 3 Cl px
Vector 27 Occ=2.000000D+00 E=-1.746652D-01
MO Center= 7.4D-01, 5.6D-02, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.378109 4 Cl pz 80 0.278690 3 Cl pz
118 0.271964 4 Cl pz 78 0.255198 3 Cl px
106 -0.231057 4 Cl pz 83 0.204548 3 Cl pz
81 0.200756 3 Cl px 113 -0.180867 4 Cl px
112 0.174242 4 Cl pz 71 -0.168522 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.389346D-01
MO Center= -8.7D-01, -2.5D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.373177 1 S px 17 -0.259504 1 S py
19 0.235428 1 S px 114 0.211292 4 Cl py
113 0.194453 4 Cl px 20 -0.182801 1 S py
13 0.180182 1 S px 117 0.168926 4 Cl py
116 0.157018 4 Cl px 18 0.149685 1 S pz
Vector 29 Occ=2.000000D+00 E=-7.501311D-02
MO Center= -2.9D-01, 3.5D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.632146 2 C s 45 0.396683 2 C s
47 0.278224 2 C py 17 -0.275861 1 S py
22 -0.276046 1 S s 41 0.267256 2 C s
43 0.244976 2 C py 20 -0.206779 1 S py
114 -0.192935 4 Cl py 119 -0.189522 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.265439D-01
MO Center= -2.4D+00, -1.8D+00, -1.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.805782 1 S s 49 -4.736890 2 C s
136 -4.728852 5 H s 84 2.143387 3 Cl s
25 -1.669812 1 S pz 23 1.351357 1 S px
51 1.127531 2 C py 52 0.691398 2 C pz
85 -0.616944 3 Cl px 119 0.507497 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.582482D-01
MO Center= -7.1D-01, 5.9D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.880533 2 C s 22 -5.111643 1 S s
84 -4.619528 3 Cl s 51 -3.012508 2 C py
119 -2.523634 4 Cl s 87 -1.596157 3 Cl pz
23 -1.442214 1 S px 24 -1.118901 1 S py
52 -0.960534 2 C pz 85 0.943163 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.593294D-01
MO Center= -1.1D+00, -8.1D-01, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.130513 3 Cl s 49 -3.477481 2 C s
23 -1.913779 1 S px 87 1.798017 3 Cl pz
136 -1.801360 5 H s 50 -1.522771 2 C px
24 -1.456293 1 S py 119 1.463526 4 Cl s
85 -1.175340 3 Cl px 52 1.075757 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.670070D-01
MO Center= 8.4D-01, -3.1D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.191311 1 S s 49 -1.800762 2 C s
119 -1.575071 4 Cl s 122 1.404031 4 Cl pz
50 1.268541 2 C px 84 1.249137 3 Cl s
136 -1.132891 5 H s 120 1.109112 4 Cl px
51 0.820840 2 C py 52 0.812772 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.756848D-01
MO Center= -7.3D-01, 1.6D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.057570 2 C s 22 -5.176176 1 S s
119 -4.357683 4 Cl s 51 -2.466312 2 C py
136 2.071390 5 H s 122 1.453865 4 Cl pz
84 -1.332933 3 Cl s 120 1.231207 4 Cl px
52 1.209829 2 C pz 19 -0.911198 1 S px
Vector 35 Occ=0.000000D+00 E= 1.858031D-01
MO Center= -1.5D+00, -1.1D+00, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.738107 1 S py 25 -1.420951 1 S pz
119 -1.406144 4 Cl s 52 1.280229 2 C pz
50 0.981254 2 C px 20 -0.860911 1 S py
22 0.713111 1 S s 21 0.611479 1 S pz
122 0.582002 4 Cl pz 85 -0.540954 3 Cl px
Vector 36 Occ=0.000000D+00 E= 1.998564D-01
MO Center= -8.1D-01, 1.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.298652 2 C s 22 -7.240580 1 S s
84 -4.565612 3 Cl s 136 3.750283 5 H s
119 -3.357553 4 Cl s 51 -3.334876 2 C py
25 3.113816 1 S pz 24 1.353252 1 S py
52 -1.265216 2 C pz 87 -1.257419 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.195744D-01
MO Center= 4.9D-01, -5.0D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.544857 2 C s 22 -3.782697 1 S s
119 -2.536675 4 Cl s 84 -2.475801 3 Cl s
51 -2.305085 2 C py 23 -1.808766 1 S px
85 1.267058 3 Cl px 120 1.038213 4 Cl px
87 -0.642420 3 Cl pz 135 0.630339 5 H s
Vector 38 Occ=0.000000D+00 E= 2.243017D-01
MO Center= 4.7D-01, -1.2D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.602407 2 C s 22 -1.981825 1 S s
51 -1.176279 2 C py 86 1.155253 3 Cl py
121 1.060985 4 Cl py 24 -0.968269 1 S py
135 0.786797 5 H s 119 -0.747153 4 Cl s
87 -0.682414 3 Cl pz 117 -0.637862 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.293333D-01
MO Center= 4.5D-01, 1.8D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.999893 2 C s 136 -1.802830 5 H s
121 -1.512488 4 Cl py 87 -1.040109 3 Cl pz
23 -0.852651 1 S px 86 0.667645 3 Cl py
135 0.648035 5 H s 24 -0.642278 1 S py
84 -0.623132 3 Cl s 117 0.602686 4 Cl py
Vector 40 Occ=0.000000D+00 E= 2.405605D-01
MO Center= -1.5D-01, 3.9D-01, 8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.033084 2 C s 22 -6.238109 1 S s
84 -5.858391 3 Cl s 51 -4.070855 2 C py
119 -3.690851 4 Cl s 136 2.614824 5 H s
122 2.102038 4 Cl pz 52 -1.942118 2 C pz
23 -1.676538 1 S px 50 1.511745 2 C px
Vector 41 Occ=0.000000D+00 E= 2.489012D-01
MO Center= -5.2D-01, 2.3D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.229708 1 S s 136 -4.715111 5 H s
25 -2.699539 1 S pz 50 2.687950 2 C px
51 1.700143 2 C py 86 -1.595605 3 Cl py
120 -1.260543 4 Cl px 20 1.246318 1 S py
49 -1.192356 2 C s 19 1.118336 1 S px
Vector 42 Occ=0.000000D+00 E= 2.526553D-01
MO Center= 8.0D-01, 2.6D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.704028 1 S pz 85 -1.570002 3 Cl px
120 1.475405 4 Cl px 84 -1.391404 3 Cl s
50 1.346255 2 C px 122 -1.058242 4 Cl pz
22 0.915151 1 S s 136 0.849795 5 H s
52 -0.665451 2 C pz 116 -0.611848 4 Cl px
Vector 43 Occ=0.000000D+00 E= 2.543488D-01
MO Center= 4.6D-01, 3.1D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.221412 5 H s 119 -1.822721 4 Cl s
24 1.718061 1 S py 50 1.704190 2 C px
25 1.532427 1 S pz 84 -1.484852 3 Cl s
87 1.233489 3 Cl pz 49 -1.167119 2 C s
85 0.969956 3 Cl px 86 0.973344 3 Cl py
Vector 44 Occ=0.000000D+00 E= 2.708470D-01
MO Center= -8.2D-01, 9.6D-02, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.677226 2 C s 22 -7.027775 1 S s
119 -3.615647 4 Cl s 52 2.911481 2 C pz
136 2.155715 5 H s 23 -2.005881 1 S px
121 -1.517384 4 Cl py 6 1.194405 1 S s
51 -1.058558 2 C py 120 0.861912 4 Cl px
Vector 45 Occ=0.000000D+00 E= 2.818844D-01
MO Center= -6.8D-01, 5.6D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.700751 1 S s 119 -4.912672 4 Cl s
52 4.340166 2 C pz 50 4.065482 2 C px
49 -2.444288 2 C s 136 -2.355601 5 H s
25 -1.806085 1 S pz 23 1.765829 1 S px
24 1.635892 1 S py 85 -1.361484 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.889925D-01
MO Center= -3.0D-01, 3.5D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.307318 3 Cl s 49 6.025956 2 C s
50 4.426510 2 C px 52 -3.083453 2 C pz
119 -2.283650 4 Cl s 24 1.922567 1 S py
136 1.706133 5 H s 25 1.544074 1 S pz
86 -1.392564 3 Cl py 87 -1.359109 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.995048D-01
MO Center= -5.3D-01, -1.3D-01, -6.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.630374 1 S s 135 -2.327377 5 H s
84 -2.176640 3 Cl s 49 -1.758576 2 C s
119 1.690671 4 Cl s 21 -1.599249 1 S pz
121 1.408731 4 Cl py 52 -1.397476 2 C pz
23 0.943709 1 S px 51 -0.796134 2 C py
Vector 48 Occ=0.000000D+00 E= 3.253005D-01
MO Center= 5.6D-01, -1.1D-02, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.912799 2 C s 84 -8.636176 3 Cl s
119 -7.924225 4 Cl s 22 5.215191 1 S s
50 4.101502 2 C px 87 -2.564995 3 Cl pz
122 2.088309 4 Cl pz 120 1.805143 4 Cl px
23 1.601530 1 S px 85 1.556955 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.528252D-01
MO Center= 3.0D-01, 9.2D-02, -5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -11.181233 4 Cl s 49 10.867811 2 C s
52 3.575848 2 C pz 51 -3.344797 2 C py
84 3.168197 3 Cl s 122 2.822254 4 Cl pz
120 2.114688 4 Cl px 22 -1.935442 1 S s
135 -1.516405 5 H s 87 1.220232 3 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.831480D-01
MO Center= -7.3D-01, 8.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.831957 2 C s 22 -16.637416 1 S s
84 -15.913410 3 Cl s 51 -8.664346 2 C py
119 -7.934834 4 Cl s 136 3.628793 5 H s
87 -3.434365 3 Cl pz 52 -3.377138 2 C pz
23 -2.738647 1 S px 85 2.280299 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.743352D-01
MO Center= -1.9D+00, -5.6D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.054266 2 C s 22 -5.912889 1 S s
84 -4.239264 3 Cl s 25 2.896974 1 S pz
21 -2.430238 1 S pz 51 -2.081352 2 C py
136 1.982062 5 H s 23 -1.625421 1 S px
52 -1.365966 2 C pz 119 -1.257655 4 Cl s
Vector 52 Occ=0.000000D+00 E= 4.888406D-01
MO Center= -1.7D+00, -6.6D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.647325 1 S s 49 -3.231693 2 C s
19 2.577185 1 S px 136 -1.708536 5 H s
20 1.637785 1 S py 84 1.467462 3 Cl s
25 -1.343574 1 S pz 50 1.301465 2 C px
135 -1.009480 5 H s 51 0.998119 2 C py
Vector 53 Occ=0.000000D+00 E= 4.955430D-01
MO Center= -1.6D+00, -6.2D-01, 3.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.493543 2 C s 22 -3.047553 1 S s
20 -2.323298 1 S py 84 -2.283082 3 Cl s
51 -1.430791 2 C py 23 -1.409363 1 S px
24 1.317781 1 S py 119 -1.088127 4 Cl s
19 1.029232 1 S px 17 0.828084 1 S py
Vector 54 Occ=0.000000D+00 E= 5.300452D-01
MO Center= -5.0D-01, -2.6D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.278282 4 Cl s 49 -1.570214 2 C s
135 1.037266 5 H s 122 -0.823431 4 Cl pz
51 0.654702 2 C py 120 -0.599722 4 Cl px
84 -0.555942 3 Cl s 50 -0.541230 2 C px
52 -0.532689 2 C pz 87 -0.522261 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.537073D-01
MO Center= -7.2D-01, -3.0D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.543158 2 C s 119 -1.971630 4 Cl s
22 -1.406256 1 S s 21 0.942841 1 S pz
52 0.845606 2 C pz 135 0.832525 5 H s
83 -0.815329 3 Cl pz 84 0.626883 3 Cl s
23 -0.613674 1 S px 87 0.597180 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.783664D-01
MO Center= -4.0D-01, -3.3D-01, -3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.676562 5 H s 21 1.566992 1 S pz
119 1.292927 4 Cl s 20 1.223784 1 S py
136 -1.101835 5 H s 83 -0.990707 3 Cl pz
81 0.964426 3 Cl px 45 0.861375 2 C s
24 -0.764980 1 S py 6 -0.727170 1 S s
Vector 57 Occ=0.000000D+00 E= 5.945932D-01
MO Center= -4.3D-01, -1.3D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.438095 2 C s 119 -2.711755 4 Cl s
50 1.069253 2 C px 45 -0.963252 2 C s
52 0.944669 2 C pz 22 0.890562 1 S s
82 0.736159 3 Cl py 51 -0.680781 2 C py
81 -0.675768 3 Cl px 136 -0.673981 5 H s
Vector 58 Occ=0.000000D+00 E= 5.960474D-01
MO Center= 8.9D-01, -1.9D-02, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.801962 4 Cl pz 52 1.137895 2 C pz
119 -1.116975 4 Cl s 116 1.086262 4 Cl px
84 1.038955 3 Cl s 83 1.019551 3 Cl pz
122 -0.833421 4 Cl pz 22 0.800272 1 S s
117 -0.750073 4 Cl py 135 -0.748465 5 H s
Vector 59 Occ=0.000000D+00 E= 6.069232D-01
MO Center= -2.9D-01, -2.0D-01, -5.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.131047 2 C s 84 -4.153962 3 Cl s
119 -3.874543 4 Cl s 22 -3.047790 1 S s
51 -2.748652 2 C py 135 -2.478262 5 H s
136 2.332275 5 H s 21 -1.731862 1 S pz
20 -1.477768 1 S py 25 1.381660 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.368041D-01
MO Center= 6.4D-01, 1.9D-01, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.073756 2 C px 46 1.026221 2 C px
117 0.964407 4 Cl py 118 0.944735 4 Cl pz
82 0.742645 3 Cl py 122 -0.612052 4 Cl pz
84 0.603675 3 Cl s 114 -0.561453 4 Cl py
83 -0.545097 3 Cl pz 119 0.543092 4 Cl s
Vector 61 Occ=0.000000D+00 E= 6.450465D-01
MO Center= 9.1D-01, 6.2D-03, -6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.220976 1 S s 49 -3.061774 2 C s
136 -2.024846 5 H s 84 1.466503 3 Cl s
51 1.359006 2 C py 81 1.337232 3 Cl px
85 -1.294180 3 Cl px 83 1.236702 3 Cl pz
117 1.119260 4 Cl py 82 0.995354 3 Cl py
Vector 62 Occ=0.000000D+00 E= 6.536580D-01
MO Center= 5.4D-01, 1.4D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.367308 2 C s 119 -2.363159 4 Cl s
51 -1.656423 2 C py 84 -1.597058 3 Cl s
22 -1.273657 1 S s 82 -1.274273 3 Cl py
45 -1.112125 2 C s 86 1.007614 3 Cl py
117 1.005323 4 Cl py 121 -0.809173 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.568124D-01
MO Center= 9.9D-01, -3.9D-02, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.785396 4 Cl px 120 -1.408435 4 Cl px
85 0.969269 3 Cl px 81 -0.961143 3 Cl px
118 -0.876567 4 Cl pz 113 -0.718595 4 Cl px
122 0.714481 4 Cl pz 84 -0.587516 3 Cl s
25 -0.496465 1 S pz 82 0.498912 3 Cl py
Vector 64 Occ=0.000000D+00 E= 6.662298D-01
MO Center= 4.9D-01, 3.4D-02, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.964805 2 C s 22 -2.228312 1 S s
136 1.761897 5 H s 84 -1.680922 3 Cl s
45 1.420285 2 C s 119 -1.376277 4 Cl s
82 -1.237032 3 Cl py 83 -1.097435 3 Cl pz
86 0.871943 3 Cl py 51 -0.768537 2 C py
Vector 65 Occ=0.000000D+00 E= 6.731268D-01
MO Center= 3.2D-01, 7.3D-02, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.967912 2 C s 46 1.218753 2 C px
117 -1.011042 4 Cl py 119 -0.983113 4 Cl s
135 -0.803943 5 H s 50 -0.787040 2 C px
81 0.786123 3 Cl px 51 -0.733182 2 C py
121 0.650497 4 Cl py 84 -0.614465 3 Cl s
Vector 66 Occ=0.000000D+00 E= 6.948645D-01
MO Center= 2.8D-01, 1.0D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.512179 2 C pz 22 1.468103 1 S s
119 -1.387053 4 Cl s 49 0.875067 2 C s
83 0.708944 3 Cl pz 117 -0.621745 4 Cl py
52 -0.617672 2 C pz 116 0.612753 4 Cl px
135 -0.541360 5 H s 118 0.528735 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 7.224030D-01
MO Center= 2.2D-01, -4.3D-02, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.281562 2 C s 22 -2.740325 1 S s
119 -2.302200 4 Cl s 136 1.871551 5 H s
84 -1.833942 3 Cl s 135 -1.780220 5 H s
51 -1.389581 2 C py 20 -1.206135 1 S py
21 -1.189108 1 S pz 25 1.085397 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.388245D-01
MO Center= 5.5D-01, 1.4D-03, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.836338 1 S s 49 -1.667022 2 C s
84 1.343198 3 Cl s 136 -1.041318 5 H s
48 0.818638 2 C pz 21 0.746729 1 S pz
25 -0.549692 1 S pz 83 0.514113 3 Cl pz
132 -0.484473 4 Cl d 2 135 0.473104 5 H s
Vector 69 Occ=0.000000D+00 E= 7.471869D-01
MO Center= 2.0D-01, 5.0D-02, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.387550 4 Cl s 49 3.346313 2 C s
22 1.818296 1 S s 84 -1.225102 3 Cl s
48 1.068634 2 C pz 50 1.011398 2 C px
118 0.863866 4 Cl pz 6 -0.847758 1 S s
51 -0.840322 2 C py 116 0.740311 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.655210D-01
MO Center= 2.8D-01, 6.5D-02, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.016130 3 Cl s 49 -2.011210 2 C s
22 -1.647231 1 S s 48 1.077562 2 C pz
83 0.838728 3 Cl pz 46 -0.809928 2 C px
19 -0.770775 1 S px 6 0.734896 1 S s
87 0.723222 3 Cl pz 136 0.724629 5 H s
Vector 71 Occ=0.000000D+00 E= 8.009533D-01
MO Center= -8.8D-01, -1.7D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.241617 3 Cl s 49 2.948916 2 C s
6 -2.277986 1 S s 22 1.235357 1 S s
135 1.197460 5 H s 50 1.124464 2 C px
5 0.896486 1 S s 87 -0.815174 3 Cl pz
46 -0.797702 2 C px 48 -0.763341 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.619280D-01
MO Center= -8.4D-02, -8.1D-02, 5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.390880 1 S s 84 1.021135 3 Cl s
48 1.000052 2 C pz 49 -0.834753 2 C s
83 0.818394 3 Cl pz 21 -0.783322 1 S pz
119 -0.759198 4 Cl s 6 -0.725887 1 S s
85 -0.640654 3 Cl px 136 -0.617859 5 H s
Vector 73 Occ=0.000000D+00 E= 8.807983D-01
MO Center= 2.0D-01, 3.6D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.824240 2 C s 119 -3.754876 4 Cl s
22 -2.875786 1 S s 84 -2.005999 3 Cl s
51 -1.269213 2 C py 47 -1.114768 2 C py
46 1.076273 2 C px 122 0.913450 4 Cl pz
116 0.739886 4 Cl px 136 0.706668 5 H s
Vector 74 Occ=0.000000D+00 E= 8.844580D-01
MO Center= 1.1D-01, 2.8D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.759707 2 C s 84 -3.907696 3 Cl s
22 -3.435850 1 S s 119 -1.953234 4 Cl s
51 -1.361274 2 C py 46 1.270125 2 C px
136 1.273316 5 H s 87 -0.868208 3 Cl pz
47 -0.806986 2 C py 48 -0.769608 2 C pz
Vector 75 Occ=0.000000D+00 E= 9.099560D-01
MO Center= -2.3D-01, 4.0D-01, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.008423 2 C s 22 -5.165516 1 S s
84 -4.711542 3 Cl s 119 -2.557256 4 Cl s
51 -2.174149 2 C py 47 -1.639314 2 C py
6 -1.490878 1 S s 23 -1.230113 1 S px
87 -1.190684 3 Cl pz 135 1.087452 5 H s
Vector 76 Occ=0.000000D+00 E= 9.515518D-01
MO Center= 1.0D-01, 3.0D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.006663 2 C s 119 -4.649933 4 Cl s
84 -3.765549 3 Cl s 6 -2.902507 1 S s
50 2.423549 2 C px 46 -1.934709 2 C px
51 -1.514801 2 C py 45 0.976406 2 C s
122 0.894522 4 Cl pz 47 -0.886435 2 C py
Vector 77 Occ=0.000000D+00 E= 9.566161D-01
MO Center= -1.0D+00, -3.5D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.764671 2 C s 134 1.072947 5 H s
119 -1.063749 4 Cl s 45 -0.923600 2 C s
25 -0.861191 1 S pz 6 -0.781028 1 S s
21 0.753885 1 S pz 135 -0.710643 5 H s
136 -0.619552 5 H s 33 -0.603458 1 S d 0
Vector 78 Occ=0.000000D+00 E= 9.737942D-01
MO Center= 1.1D-01, 4.0D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.786891 3 Cl s 49 -3.426447 2 C s
52 2.596097 2 C pz 22 1.853640 1 S s
48 -1.571067 2 C pz 68 -1.420211 3 Cl s
119 -1.417705 4 Cl s 136 -1.341832 5 H s
25 -1.032030 1 S pz 103 0.917777 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.035973D+00
MO Center= -1.2D+00, -3.7D-02, -1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.592620 2 C s 84 -6.492061 3 Cl s
22 -6.071528 1 S s 119 -5.195734 4 Cl s
6 -4.866680 1 S s 51 -4.693323 2 C py
5 2.102905 1 S s 19 -1.777058 1 S px
87 -1.283233 3 Cl pz 122 1.274266 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.048385D+00
MO Center= -1.4D+00, -7.3D-01, -6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.108767 2 C s 119 -2.193326 4 Cl s
6 -1.298686 1 S s 22 -1.298083 1 S s
51 -1.242943 2 C py 84 -1.220802 3 Cl s
141 0.955565 5 H py 48 -0.763805 2 C pz
140 -0.665427 5 H px 20 -0.518818 1 S py
Vector 81 Occ=0.000000D+00 E= 1.086526D+00
MO Center= -1.1D+00, -4.9D-01, -7.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.281440 3 Cl s 49 -2.689096 2 C s
6 2.388602 1 S s 19 1.246539 1 S px
135 -1.156168 5 H s 45 -1.143442 2 C s
5 -1.042549 1 S s 52 1.011010 2 C pz
87 0.924948 3 Cl pz 140 -0.917417 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187121D+00
MO Center= -7.9D-02, 6.0D-02, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.547563 2 C s 22 -5.183517 1 S s
45 -3.393056 2 C s 6 2.039068 1 S s
23 -1.770729 1 S px 51 -1.757763 2 C py
41 1.659273 2 C s 84 -1.338601 3 Cl s
102 1.268379 4 Cl s 103 -1.114025 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.258381D+00
MO Center= -1.3D-01, 2.9D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.598440 2 C s 22 -2.191668 1 S s
84 -1.950323 3 Cl s 47 -1.057160 2 C py
62 -0.930266 2 C d 2 51 -0.903034 2 C py
103 -0.840910 4 Cl s 45 -0.663861 2 C s
52 -0.570216 2 C pz 102 0.543345 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.269141D+00
MO Center= 7.2D-02, 4.4D-01, 4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.001830 1 S s 60 0.988160 2 C d 0
49 -0.599801 2 C s 46 -0.516200 2 C px
62 -0.499011 2 C d 2 50 0.455317 2 C px
58 0.444702 2 C d -2 130 0.437544 4 Cl d 0
6 0.434580 1 S s 119 -0.366695 4 Cl s
Vector 85 Occ=0.000000D+00 E= 1.291668D+00
MO Center= -2.2D-03, 2.0D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.461006 2 C s 84 -2.372049 3 Cl s
68 1.190610 3 Cl s 102 1.098199 4 Cl s
103 -1.076445 4 Cl s 67 -1.063987 3 Cl s
87 -0.925555 3 Cl pz 59 0.818962 2 C d -1
119 0.820748 4 Cl s 22 -0.755340 1 S s
Vector 86 Occ=0.000000D+00 E= 1.325283D+00
MO Center= -1.7D-03, 1.1D-01, -3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.925102 4 Cl s 68 1.575050 3 Cl s
84 -1.553232 3 Cl s 67 -1.474477 3 Cl s
103 -1.419882 4 Cl s 49 -1.117488 2 C s
102 1.114765 4 Cl s 52 -0.768691 2 C pz
45 0.736999 2 C s 122 -0.696635 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.436050D+00
MO Center= 4.7D-02, 2.4D-01, -2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.974413 2 C s 6 -3.684823 1 S s
47 -2.551616 2 C py 68 -2.332029 3 Cl s
103 -2.255647 4 Cl s 41 -1.850000 2 C s
49 1.669931 2 C s 19 -1.381771 1 S px
67 1.312127 3 Cl s 102 1.290229 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507743D+00
MO Center= -7.9D-01, -3.5D-01, -4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.678926 1 S s 46 2.380731 2 C px
103 -2.211304 4 Cl s 135 -2.042739 5 H s
142 -2.033099 5 H pz 18 -1.972760 1 S pz
134 -1.960303 5 H s 22 -1.573291 1 S s
45 1.554777 2 C s 68 -1.436241 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.533810D+00
MO Center= -7.1D-02, 3.7D-01, -4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.180070 3 Cl s 48 3.185378 2 C pz
84 -1.807498 3 Cl s 46 -1.796329 2 C px
83 1.516380 3 Cl pz 67 -1.481969 3 Cl s
61 -1.282806 2 C d 1 52 -1.127972 2 C pz
45 -1.039006 2 C s 103 -0.994054 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.548080D+00
MO Center= -3.8D-01, -2.5D-02, 6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.504905 4 Cl s 46 -2.264082 2 C px
119 -1.993310 4 Cl s 48 -1.897748 2 C pz
134 -1.624353 5 H s 135 -1.622491 5 H s
142 -1.622982 5 H pz 18 -1.526939 1 S pz
102 -1.375944 4 Cl s 17 -1.141561 1 S py
Vector 91 Occ=0.000000D+00 E= 1.900024D+00
MO Center= -1.7D+00, -4.8D-01, 5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.214092 2 C s 17 1.651368 1 S py
14 -1.429884 1 S py 20 -1.035869 1 S py
22 -1.010963 1 S s 16 -0.995854 1 S px
13 0.868073 1 S px 84 -0.817089 3 Cl s
18 -0.737736 1 S pz 15 0.684978 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.994448D+00
MO Center= -1.7D+00, -4.2D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.359909 2 C s 18 3.218782 1 S pz
84 -2.270893 3 Cl s 22 -2.019816 1 S s
6 -1.986585 1 S s 134 1.857038 5 H s
15 -1.764107 1 S pz 119 -1.591577 4 Cl s
51 -1.404472 2 C py 21 -1.169826 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.120372D+00
MO Center= -1.6D+00, -3.8D-01, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.681865 1 S px 6 2.659851 1 S s
45 -2.195595 2 C s 17 1.831088 1 S py
22 -1.701820 1 S s 13 -1.558293 1 S px
46 1.487061 2 C px 47 1.405579 2 C py
84 1.134692 3 Cl s 50 -1.114872 2 C px
Vector 94 Occ=0.000000D+00 E= 2.384260D+00
MO Center= -1.4D+00, -4.1D-01, 9.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.964001 2 C s 28 -0.833018 1 S d 0
119 -0.822960 4 Cl s 33 0.712484 1 S d 0
26 -0.517241 1 S d -2 134 -0.390323 5 H s
29 0.366170 1 S d 1 76 0.363547 3 Cl py
79 -0.363025 3 Cl py 31 0.353397 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.398190D+00
MO Center= -1.5D+00, -4.4D-01, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.922404 1 S d -1 32 -0.817470 1 S d -1
6 -0.774391 1 S s 49 0.753666 2 C s
134 0.699844 5 H s 22 -0.427600 1 S s
29 0.410821 1 S d 1 21 0.391388 1 S pz
119 -0.371839 4 Cl s 34 -0.327519 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.426466D+00
MO Center= -1.2D+00, -3.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.617145 2 C s 30 0.860520 1 S d 2
35 -0.653511 1 S d 2 22 -0.644429 1 S s
84 -0.636540 3 Cl s 114 -0.514507 4 Cl py
111 0.510405 4 Cl py 27 0.414061 1 S d -1
119 -0.412615 4 Cl s 110 0.407255 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.465602D+00
MO Center= 7.5D-01, 6.6D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.077304 3 Cl py 76 1.014902 3 Cl py
115 0.952478 4 Cl pz 112 -0.891168 4 Cl pz
80 0.828728 3 Cl pz 78 0.819189 3 Cl px
75 -0.775190 3 Cl px 77 -0.765703 3 Cl pz
114 0.764322 4 Cl py 111 -0.726601 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.478026D+00
MO Center= 1.9D-01, 3.7D-02, -9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.302095 3 Cl py 76 1.212996 3 Cl py
78 -1.091484 3 Cl px 75 1.029209 3 Cl px
82 0.758138 3 Cl py 81 0.716261 3 Cl px
22 0.654963 1 S s 136 -0.580039 5 H s
49 -0.576155 2 C s 70 -0.480361 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.495883D+00
MO Center= 4.6D-01, -1.1D-01, 9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.599284 4 Cl py 111 1.465990 4 Cl py
117 0.859241 4 Cl py 49 -0.833523 2 C s
113 -0.656473 4 Cl px 110 0.626896 4 Cl px
6 0.620508 1 S s 115 0.599377 4 Cl pz
105 -0.578261 4 Cl py 84 0.544126 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.510719D+00
MO Center= 6.7D-01, -5.4D-02, 9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.482420 2 C s 113 -1.154349 4 Cl px
78 -1.074631 3 Cl px 110 1.069299 4 Cl px
75 0.975083 3 Cl px 115 0.799146 4 Cl pz
112 -0.753967 4 Cl pz 79 0.728794 3 Cl py
84 -0.682716 3 Cl s 76 -0.660187 3 Cl py
Vector 101 Occ=0.000000D+00 E= 2.523587D+00
MO Center= -5.1D-01, -1.9D-01, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.340475 2 C s 22 -1.442270 1 S s
84 -1.304917 3 Cl s 80 0.925682 3 Cl pz
77 -0.820773 3 Cl pz 6 -0.707965 1 S s
79 0.650285 3 Cl py 34 -0.607228 1 S d 1
29 0.594824 1 S d 1 135 0.569815 5 H s
Vector 102 Occ=0.000000D+00 E= 2.568043D+00
MO Center= -2.7D-01, -9.8D-02, -8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.192236 2 C s 134 -1.152247 5 H s
46 -0.944800 2 C px 17 -0.888107 1 S py
6 -0.882531 1 S s 16 -0.840426 1 S px
31 -0.833125 1 S d -2 26 0.665294 1 S d -2
33 0.634567 1 S d 0 18 -0.549064 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.586119D+00
MO Center= 3.6D-01, -1.4D-02, -5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -0.714013 5 H s 80 0.666237 3 Cl pz
119 0.663472 4 Cl s 78 -0.613933 3 Cl px
92 0.612593 3 Cl d 2 46 -0.602549 2 C px
17 -0.566511 1 S py 49 -0.553847 2 C s
77 -0.521771 3 Cl pz 68 0.505091 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.590806D+00
MO Center= 5.7D-01, -3.2D-02, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.335894 4 Cl px 110 -1.082222 4 Cl px
115 1.063799 4 Cl pz 48 0.972933 2 C pz
112 -0.833565 4 Cl pz 52 -0.797873 2 C pz
119 0.793878 4 Cl s 103 -0.782608 4 Cl s
78 -0.728007 3 Cl px 84 -0.604563 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.615248D+00
MO Center= 6.5D-01, 1.2D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.318994 2 C s 84 -0.675655 3 Cl s
119 -0.640373 4 Cl s 80 0.588160 3 Cl pz
92 -0.539069 3 Cl d 2 77 -0.470335 3 Cl pz
89 -0.461297 3 Cl d -1 135 -0.431005 5 H s
88 -0.425498 3 Cl d -2 22 -0.422979 1 S s
Vector 106 Occ=0.000000D+00 E= 2.621430D+00
MO Center= 8.2D-01, 3.6D-02, 8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.564200 2 C s 84 -1.206078 3 Cl s
119 -1.161164 4 Cl s 22 -0.882425 1 S s
80 0.760732 3 Cl pz 51 -0.730888 2 C py
115 -0.688279 4 Cl pz 127 -0.658498 4 Cl d 2
77 -0.619924 3 Cl pz 136 0.619762 5 H s
Vector 107 Occ=0.000000D+00 E= 2.634777D+00
MO Center= 4.1D-01, 1.1D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.892870 2 C pz 80 0.699936 3 Cl pz
78 -0.678394 3 Cl px 49 0.603352 2 C s
68 0.554019 3 Cl s 18 -0.535302 1 S pz
75 0.520395 3 Cl px 77 -0.519730 3 Cl pz
34 0.478425 1 S d 1 113 0.457354 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.670794D+00
MO Center= 2.6D-01, -7.3D-02, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.333900 5 H s 22 1.313250 1 S s
45 -1.035545 2 C s 47 0.767347 2 C py
6 0.717059 1 S s 16 0.716563 1 S px
46 0.670632 2 C px 17 0.650667 1 S py
49 -0.565729 2 C s 18 0.528476 1 S pz
Vector 109 Occ=0.000000D+00 E= 2.703310D+00
MO Center= 3.6D-01, 8.5D-03, -7.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.202289 5 H s 6 -0.999200 1 S s
84 0.546580 3 Cl s 18 0.510051 1 S pz
89 0.509691 3 Cl d -1 88 -0.489053 3 Cl d -2
48 -0.470578 2 C pz 133 -0.446734 5 H s
45 0.431426 2 C s 135 -0.409753 5 H s
Vector 110 Occ=0.000000D+00 E= 2.743759D+00
MO Center= 6.8D-01, -5.1D-03, -8.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.064513 2 C s 22 -1.151902 1 S s
80 -0.742976 3 Cl pz 115 0.710172 4 Cl pz
47 -0.617939 2 C py 46 0.597455 2 C px
77 0.550487 3 Cl pz 112 -0.548624 4 Cl pz
123 0.448072 4 Cl d -2 125 0.430975 4 Cl d 0
Vector 111 Occ=0.000000D+00 E= 2.750561D+00
MO Center= 5.7D-01, -4.9D-02, 6.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.739837 2 C s 119 -0.918466 4 Cl s
134 -0.771323 5 H s 84 -0.754149 3 Cl s
127 0.588806 4 Cl d 2 132 -0.479972 4 Cl d 2
126 -0.476956 4 Cl d 1 50 0.440402 2 C px
133 0.426027 5 H s 124 0.404468 4 Cl d -1
Vector 112 Occ=0.000000D+00 E= 2.774241D+00
MO Center= 6.8D-01, 1.4D-01, 5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.270990 2 C pz 84 -0.668882 3 Cl s
52 -0.652541 2 C pz 125 -0.641789 4 Cl d 0
68 0.608898 3 Cl s 80 0.593124 3 Cl pz
103 -0.578305 4 Cl s 49 0.572118 2 C s
115 0.517482 4 Cl pz 130 0.507103 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.788355D+00
MO Center= 5.4D-01, 3.3D-02, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.167163 2 C s 84 -1.581854 3 Cl s
134 1.075018 5 H s 48 -1.025864 2 C pz
6 -0.975640 1 S s 22 -0.726391 1 S s
103 0.667147 4 Cl s 118 -0.632806 4 Cl pz
46 -0.619036 2 C px 83 -0.572665 3 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.841318D+00
MO Center= -3.1D-01, -1.9D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.862395 5 H s 6 -1.800770 1 S s
49 1.503246 2 C s 18 1.321489 1 S pz
119 -1.250006 4 Cl s 133 -1.096679 5 H s
68 0.926782 3 Cl s 142 0.923552 5 H pz
46 -0.903618 2 C px 135 -0.782640 5 H s
Vector 115 Occ=0.000000D+00 E= 2.886177D+00
MO Center= -1.4D-01, 2.5D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.257835 2 C s 84 -2.974783 3 Cl s
119 -2.399424 4 Cl s 45 2.362687 2 C s
22 -2.287628 1 S s 6 -2.235814 1 S s
47 -1.905302 2 C py 134 1.578852 5 H s
51 -1.488862 2 C py 103 -1.186001 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.190492D+00
MO Center= -3.1D-01, 3.7D-01, 2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.245300 2 C s 6 -2.210807 1 S s
49 -1.736785 2 C s 43 -1.525735 2 C py
16 -1.438707 1 S px 22 1.334862 1 S s
39 1.064678 2 C py 17 -0.900960 1 S py
103 -0.810528 4 Cl s 31 -0.726511 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.325866D+00
MO Center= 3.0D-02, 4.5D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.026847 2 C s 42 -1.654590 2 C px
103 1.431422 4 Cl s 45 -1.338003 2 C s
38 1.117214 2 C px 115 -1.078332 4 Cl pz
68 0.980156 3 Cl s 80 0.884605 3 Cl pz
84 -0.869365 3 Cl s 46 -0.766876 2 C px
Vector 118 Occ=0.000000D+00 E= 3.384946D+00
MO Center= -1.3D-02, 4.8D-01, -9.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.830544 3 Cl s 44 1.628387 2 C pz
80 1.301971 3 Cl pz 40 -1.112360 2 C pz
103 -1.018202 4 Cl s 61 -1.005289 2 C d 1
48 0.989145 2 C pz 78 -0.855726 3 Cl px
134 -0.846729 5 H s 45 -0.733252 2 C s
Vector 119 Occ=0.000000D+00 E= 3.590736D+00
MO Center= -1.8D-01, 6.4D-01, 4.8D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.112141 2 C d 2 62 -0.801770 2 C d 2
45 0.611000 2 C s 6 -0.593626 1 S s
47 -0.528109 2 C py 16 -0.480295 1 S px
49 0.319826 2 C s 55 -0.316876 2 C d 0
84 -0.309081 3 Cl s 35 -0.287467 1 S d 2
Vector 120 Occ=0.000000D+00 E= 3.609281D+00
MO Center= -1.5D-01, 5.8D-01, 8.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.890698 2 C d 0 45 0.797312 2 C s
103 -0.693027 4 Cl s 115 0.579042 4 Cl pz
60 -0.566812 2 C d 0 49 -0.514456 2 C s
56 -0.478981 2 C d 1 58 -0.432184 2 C d -2
47 -0.410211 2 C py 53 0.407975 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.629478D+00
MO Center= -1.4D-01, 6.0D-01, -4.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.170067 3 Cl s 45 -0.898446 2 C s
59 -0.864981 2 C d -1 48 0.817116 2 C pz
80 0.816918 3 Cl pz 54 0.786488 2 C d -1
6 0.663954 1 S s 18 -0.649453 1 S pz
56 -0.621508 2 C d 1 78 -0.508961 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.733196D+00
MO Center= -1.6D-01, 6.3D-01, 4.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.976085 1 S s 46 0.965173 2 C px
48 -0.878124 2 C pz 84 0.862756 3 Cl s
68 -0.815322 3 Cl s 49 -0.802683 2 C s
58 -0.724238 2 C d -2 53 0.644820 2 C d -2
56 -0.633826 2 C d 1 61 0.586271 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.742501D+00
MO Center= -2.4D-01, 5.6D-01, -2.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.386432 2 C s 6 -1.188431 1 S s
46 -1.082010 2 C px 48 -0.925920 2 C pz
103 0.929486 4 Cl s 58 0.870467 2 C d -2
53 -0.847681 2 C d -2 119 -0.814457 4 Cl s
59 0.609771 2 C d -1 54 -0.595638 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.921902D+00
MO Center= -1.5D+00, -9.8D-01, -1.2D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.992128 5 H py 49 -0.793071 2 C s
119 0.677919 4 Cl s 141 -0.645920 5 H py
137 -0.575132 5 H px 139 -0.487686 5 H pz
140 0.388444 5 H px 142 0.340613 5 H pz
20 0.249055 1 S py 48 -0.192172 2 C pz
Vector 125 Occ=0.000000D+00 E= 4.006947D+00
MO Center= -1.5D+00, -9.6D-01, -1.2D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.044006 1 S s 142 -0.926558 5 H pz
139 0.900406 5 H pz 137 -0.883215 5 H px
22 -0.697373 1 S s 135 -0.677041 5 H s
140 0.673644 5 H px 136 0.577675 5 H s
18 -0.493539 1 S pz 134 -0.391645 5 H s
Vector 126 Occ=0.000000D+00 E= 4.097560D+00
MO Center= -1.5D+00, -9.2D-01, -1.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.191695 5 H s 6 1.085815 1 S s
142 -0.956718 5 H pz 119 -0.788986 4 Cl s
139 0.777529 5 H pz 138 0.753108 5 H py
141 -0.740969 5 H py 137 0.677742 5 H px
84 0.586066 3 Cl s 18 -0.566919 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.264771D+00
MO Center= -1.7D+00, -4.9D-01, 5.4D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.139478 2 C s 4 3.015736 1 S s
3 -2.562359 1 S s 5 -1.908725 1 S s
84 1.402005 3 Cl s 6 1.192825 1 S s
119 1.071157 4 Cl s 51 0.853509 2 C py
2 0.456689 1 S s 134 0.422367 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011990D+01
MO Center= 7.5D-01, 1.5D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.992590 3 Cl s 65 -2.518729 3 Cl s
67 -1.934254 3 Cl s 68 1.702406 3 Cl s
49 -1.264310 2 C s 22 1.135057 1 S s
101 1.083168 4 Cl s 100 -0.911350 4 Cl s
45 -0.798653 2 C s 102 -0.717359 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012726D+01
MO Center= 9.1D-01, -4.0D-02, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.988223 4 Cl s 100 -2.517848 4 Cl s
102 -1.904408 4 Cl s 103 1.584220 4 Cl s
49 -1.347571 2 C s 84 1.269743 3 Cl s
22 1.088191 1 S s 66 -1.080561 3 Cl s
119 -0.957482 4 Cl s 65 0.910973 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768296D+01
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.087465 1 S py 8 -0.957886 1 S py
14 -0.751258 1 S py 10 -0.684658 1 S px
49 0.657066 2 C s 7 0.603113 1 S px
12 -0.493928 1 S pz 17 0.481732 1 S py
13 0.471431 1 S px 9 0.435065 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.781484D+01
MO Center= -1.7D+00, -4.8D-01, 7.3D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.521067 2 C s 12 1.298587 1 S pz
9 -1.133554 1 S pz 15 -0.954506 1 S pz
18 0.882821 1 S pz 84 -0.636115 3 Cl s
22 -0.592682 1 S s 6 -0.480547 1 S s
119 -0.478180 4 Cl s 11 0.421710 1 S py
Vector 132 Occ=0.000000D+00 E= 1.794099D+01
MO Center= -1.7D+00, -4.8D-01, 6.8D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.191094 1 S px 7 -1.029304 1 S px
13 -0.939729 1 S px 16 0.920859 1 S px
6 0.861869 1 S s 45 -0.771693 2 C s
11 0.750793 1 S py 8 -0.648740 1 S py
17 0.601762 1 S py 14 -0.595412 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364552D+01
MO Center= -1.9D-01, 6.5D-01, 4.9D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183460 2 C s 36 2.027209 2 C s
49 1.779338 2 C s 45 -0.927428 2 C s
22 -0.791095 1 S s 41 0.601159 2 C s
84 -0.512246 3 Cl s 119 -0.474556 4 Cl s
51 -0.405512 2 C py 23 -0.242395 1 S px
Vector 134 Occ=0.000000D+00 E= 2.611880D+01
MO Center= 8.1D-01, 8.0D-02, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.931218 3 Cl py 70 1.911390 3 Cl py
109 -1.597855 4 Cl pz 106 -1.581070 4 Cl pz
76 -1.356243 3 Cl py 74 -1.326506 3 Cl pz
71 -1.312728 3 Cl pz 108 -1.277768 4 Cl py
105 -1.264509 4 Cl py 72 -1.163478 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616915D+01
MO Center= 8.6D-01, 2.1D-02, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.698715 4 Cl py 105 2.671905 4 Cl py
73 2.033672 3 Cl py 70 2.013713 3 Cl py
111 -1.900143 4 Cl py 76 -1.433076 3 Cl py
114 0.997439 4 Cl py 79 0.753254 3 Cl py
49 0.646393 2 C s 109 0.510218 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621442D+01
MO Center= 8.6D-01, 2.8D-02, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -2.013931 4 Cl px 104 -1.994750 4 Cl px
73 1.872483 3 Cl py 70 1.854936 3 Cl py
110 1.423198 4 Cl px 108 -1.389420 4 Cl py
105 -1.376220 4 Cl py 76 -1.324771 3 Cl py
109 1.236115 4 Cl pz 106 1.224307 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623753D+01
MO Center= 7.9D-01, 1.2D-01, -6.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.643549 3 Cl px 69 2.619275 3 Cl px
75 -1.872638 3 Cl px 107 1.610637 4 Cl px
104 1.595589 4 Cl px 110 -1.138652 4 Cl px
74 1.040600 3 Cl pz 71 1.031156 3 Cl pz
78 1.001769 3 Cl px 109 -0.841562 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.697819D+01
MO Center= 8.5D-01, 3.7D-02, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.933812 4 Cl px 106 1.932115 4 Cl pz
107 1.938340 4 Cl px 109 1.936574 4 Cl pz
71 1.496240 3 Cl pz 74 1.499229 3 Cl pz
110 -1.458260 4 Cl px 112 -1.458527 4 Cl pz
69 -1.381736 3 Cl px 72 -1.384674 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.722124D+01
MO Center= 7.8D-01, 1.1D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.636013 3 Cl pz 74 2.636527 3 Cl pz
77 -2.014906 3 Cl pz 106 -1.844959 4 Cl pz
109 -1.845796 4 Cl pz 112 1.404788 4 Cl pz
80 1.352323 3 Cl pz 45 -1.079471 2 C s
69 -1.075491 3 Cl px 72 -1.075623 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895691D+02
MO Center= -1.7D+00, -4.9D-01, 6.8D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880634 1 S s 1 -1.538789 1 S s
3 -1.365222 1 S s 4 0.911505 1 S s
49 -0.705762 2 C s 5 -0.420429 1 S s
84 0.319819 3 Cl s 6 0.269042 1 S s
119 0.248726 4 Cl s 51 0.192168 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162243D+02
MO Center= 7.4D-01, 1.6D-01, -1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.821228 3 Cl s 63 -1.464576 3 Cl s
65 -1.381077 3 Cl s 66 0.943293 3 Cl s
99 -0.601862 4 Cl s 98 0.484032 4 Cl s
100 0.456099 4 Cl s 67 -0.443065 3 Cl s
68 0.368915 3 Cl s 101 -0.310850 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162319D+02
MO Center= 9.1D-01, -4.3D-02, 1.1D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.821152 4 Cl s 98 -1.464560 4 Cl s
100 -1.380730 4 Cl s 101 0.942815 4 Cl s
64 0.601950 3 Cl s 63 -0.484051 3 Cl s
65 -0.456690 3 Cl s 102 -0.445045 4 Cl s
49 -0.422551 2 C s 103 0.382844 4 Cl s
center of mass
--------------
x = -0.00140459 y = -0.07457702 z = -0.02988679
moments of inertia (a.u.)
------------------
604.433765460703 -103.105509244596 -21.047275898060
-103.105509244596 1060.284776289565 46.196853886530
-21.047275898060 46.196853886530 562.673290554618
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.107730 1.492829 1.492829 -3.093387
1 0 1 0 -0.427410 2.454097 2.454097 -5.335605
1 0 0 1 -0.363885 1.173386 1.173386 -2.710657
2 2 0 0 -42.390602 -149.517809 -149.517809 256.645017
2 1 1 0 0.043776 -27.078436 -27.078436 54.200649
2 1 0 1 0.180094 -6.566591 -6.566591 13.313277
2 0 2 0 -40.033211 -34.370438 -34.370438 28.707665
2 0 1 1 1.313609 10.796875 10.796875 -20.280141
2 0 0 2 -41.470019 -155.924252 -155.924252 270.378485
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.192481 -0.920768 0.129995 0.000117 -0.002056 0.001128
2 C -0.360164 1.241374 0.093491 -0.000114 0.000005 -0.001697
3 Cl 1.364457 0.352603 -2.884710 0.000029 -0.000659 0.000480
4 Cl 1.757971 -0.127860 2.698612 -0.000586 0.000240 -0.000014
5 H -2.933990 -1.872189 -2.187847 0.000554 0.002471 0.000103
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.69 |
----------------------------------------
| WALL | 0.00 | 5.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -1357.27820218 -7.1D-05 0.00242 0.00101 0.01109 0.02087 418.0
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 1.88570 -0.00077
2 Stretch 1 5 1.33290 -0.00098
3 Stretch 2 3 1.88092 -0.00022
4 Stretch 2 4 1.91880 -0.00044
5 Bend 1 2 3 104.03521 -0.00067
6 Bend 1 2 4 103.16859 -0.00044
7 Bend 2 1 5 97.94327 -0.00242
8 Bend 3 2 4 102.95167 -0.00007
9 Torsion 3 2 1 5 -9.08299 -0.00120
10 Torsion 4 2 1 5 -116.28569 -0.00076
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 418.1
Time prior to 1st pass: 418.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2781489709 -1.60D+03 4.16D-04 7.60D-04 419.4
d= 0,ls=0.0,diis 2 -1357.2783214802 -1.73D-04 1.47D-04 4.05D-05 420.7
d= 0,ls=0.0,diis 3 -1357.2783327805 -1.13D-05 5.84D-05 1.05D-05 422.0
d= 0,ls=0.0,diis 4 -1357.2783347778 -2.00D-06 3.27D-05 1.67D-06 423.3
d= 0,ls=0.0,diis 5 -1357.2783350951 -3.17D-07 1.86D-05 3.18D-07 424.7
d= 0,ls=0.0,diis 6 -1357.2783351603 -6.53D-08 7.72D-06 5.92D-08 426.0
Total DFT energy = -1357.278335160344
One electron energy = -2373.746637138705
Coulomb energy = 858.969404772187
Exchange-Corr. energy = -88.045296633479
Nuclear repulsion energy = 245.544193839652
Numeric. integr. density = 58.000005605453
Total iterative time = 7.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024878D+02
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024740D+02
MO Center= 9.3D-01, -7.5D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972536D+01
MO Center= -1.7D+00, -4.7D-01, 6.5D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046271D+01
MO Center= -1.9D-01, 6.6D-01, 5.3D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564143 2 C s 37 0.464422 2 C s
49 0.028402 2 C s
Vector 5 Occ=2.000000D+00 E=-9.629682D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616096 3 Cl s 65 0.496347 3 Cl s
64 -0.327301 3 Cl s 63 -0.121984 3 Cl s
67 0.050275 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.615944D+00
MO Center= 9.3D-01, -7.5D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616118 4 Cl s 100 0.496340 4 Cl s
99 -0.327301 4 Cl s 98 -0.121984 4 Cl s
102 0.050224 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091256D+00
MO Center= -1.7D+00, -4.7D-01, 6.4D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598037 1 S s 3 0.515948 1 S s
2 -0.320410 1 S s 1 -0.119722 1 S s
5 0.046665 1 S s 49 0.041434 2 C s
Vector 8 Occ=2.000000D+00 E=-7.353991D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.047663 3 Cl pz 69 -0.595535 3 Cl px
70 0.284601 3 Cl py 74 0.283996 3 Cl pz
72 -0.161435 3 Cl px 73 0.077146 3 Cl py
77 0.039091 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.348593D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.085124 3 Cl px 71 0.589549 3 Cl pz
72 0.294032 3 Cl px 74 0.159749 3 Cl pz
70 0.100437 3 Cl py 75 0.039217 3 Cl px
73 0.027216 3 Cl py
Vector 10 Occ=2.000000D+00 E=-7.348385D+00
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.201664 3 Cl py 73 0.325605 3 Cl py
71 -0.297717 3 Cl pz 74 -0.080672 3 Cl pz
69 0.050531 3 Cl px 76 0.043412 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.340083D+00
MO Center= 9.3D-01, -7.5D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.899562 4 Cl pz 104 0.722267 4 Cl px
105 -0.449902 4 Cl py 109 0.243845 4 Cl pz
107 0.195785 4 Cl px 108 -0.121952 4 Cl py
112 0.033551 4 Cl pz 110 0.026935 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.334943D+00
MO Center= 9.3D-01, -7.5D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.941253 4 Cl px 106 -0.800660 4 Cl pz
107 0.255048 4 Cl px 109 -0.216952 4 Cl pz
105 -0.089820 4 Cl py 110 0.034059 4 Cl px
112 -0.028977 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.334644D+00
MO Center= 9.3D-01, -7.5D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.150841 4 Cl py 104 0.356178 4 Cl px
108 0.311833 4 Cl py 106 0.289602 4 Cl pz
107 0.096513 4 Cl px 109 0.078473 4 Cl pz
111 0.041592 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012668D+00
MO Center= -1.7D+00, -4.7D-01, 6.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.471155 1 S pz 11 0.451233 1 S py
10 0.276707 1 S px 9 0.251997 1 S pz
8 0.241338 1 S py 7 0.148002 1 S px
15 0.037085 1 S pz 14 0.035747 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010186D+00
MO Center= -1.7D+00, -4.7D-01, 6.6D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.525014 1 S px 12 -0.451891 1 S pz
7 0.281036 1 S px 9 -0.241896 1 S pz
11 0.149754 1 S py 8 0.080166 1 S py
13 0.041145 1 S px 15 -0.034974 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.006632D+00
MO Center= -1.7D+00, -4.7D-01, 6.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.525809 1 S py 10 -0.387476 1 S px
8 0.281691 1 S py 12 -0.275970 1 S pz
7 -0.207584 1 S px 9 -0.147852 1 S pz
14 0.039270 1 S py 13 -0.029075 1 S px
Vector 17 Occ=2.000000D+00 E=-7.780142D-01
MO Center= 3.8D-01, 1.5D-01, -3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.399606 3 Cl s 68 0.367143 3 Cl s
49 -0.295995 2 C s 102 0.297320 4 Cl s
103 0.275715 4 Cl s 66 -0.271331 3 Cl s
41 0.227569 2 C s 101 -0.202668 4 Cl s
5 0.154739 1 S s 22 0.143232 1 S s
Vector 18 Occ=2.000000D+00 E=-7.111297D-01
MO Center= 7.6D-01, 7.0D-02, 2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.479431 4 Cl s 103 0.436602 4 Cl s
67 -0.396736 3 Cl s 68 -0.361925 3 Cl s
101 -0.321530 4 Cl s 66 0.265369 3 Cl s
100 -0.159897 4 Cl s 65 0.132035 3 Cl s
99 0.081234 4 Cl s 64 -0.067026 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.503106D-01
MO Center= -1.1D+00, -3.5D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.553562 1 S s 6 0.359191 1 S s
4 -0.317840 1 S s 67 -0.193623 3 Cl s
68 -0.183448 3 Cl s 102 -0.181922 4 Cl s
3 -0.172213 1 S s 103 -0.170803 4 Cl s
49 -0.153048 2 C s 66 0.128442 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.665751D-01
MO Center= -1.9D-01, 1.2D-02, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.386805 2 C s 45 0.346839 2 C s
49 -0.233095 2 C s 103 -0.210504 4 Cl s
5 -0.207678 1 S s 68 -0.199878 3 Cl s
102 -0.192979 4 Cl s 67 -0.175149 3 Cl s
6 -0.154921 1 S s 80 0.139407 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.228697D-01
MO Center= -6.8D-01, -1.7D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.266356 1 S pz 80 -0.206441 3 Cl pz
134 -0.180665 5 H s 6 0.176569 1 S s
5 0.149786 1 S s 15 0.147774 1 S pz
17 0.145716 1 S py 68 0.140568 3 Cl s
71 0.135009 3 Cl pz 78 0.135654 3 Cl px
Vector 22 Occ=2.000000D+00 E=-2.814784D-01
MO Center= 2.4D-01, 5.9D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.261946 4 Cl pz 78 0.243537 3 Cl px
106 0.170410 4 Cl pz 17 -0.165732 1 S py
69 -0.152366 3 Cl px 42 0.149834 2 C px
44 0.142393 2 C pz 114 0.141185 4 Cl py
81 0.139951 3 Cl px 118 -0.137475 4 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.605263D-01
MO Center= -1.5D-01, 3.2D-02, -3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.316554 3 Cl py 49 -0.282368 2 C s
6 0.223436 1 S s 16 -0.218344 1 S px
70 -0.196579 3 Cl py 82 0.191504 3 Cl py
22 0.176117 1 S s 113 0.159564 4 Cl px
5 0.151694 1 S s 76 0.146330 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.440639D-01
MO Center= 2.0D-01, 1.5D-02, 5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.275694 4 Cl py 80 0.268413 3 Cl pz
18 0.171429 1 S pz 105 0.170941 4 Cl py
71 -0.169667 3 Cl pz 117 -0.167522 4 Cl py
6 0.160059 1 S s 83 0.159836 3 Cl pz
113 0.146593 4 Cl px 77 0.127332 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.004824D-01
MO Center= 4.6D-01, -4.1D-02, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.322250 4 Cl px 79 -0.286128 3 Cl py
114 0.236407 4 Cl py 116 0.222945 4 Cl px
17 0.199364 1 S py 82 -0.200264 3 Cl py
104 -0.200211 4 Cl px 70 0.174409 3 Cl py
117 0.165652 4 Cl py 110 0.151418 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.853660D-01
MO Center= 8.0D-02, -2.3D-02, -4.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.343266 3 Cl px 81 0.246313 3 Cl px
79 0.227763 3 Cl py 114 -0.215285 4 Cl py
69 -0.211242 3 Cl px 18 -0.185486 1 S pz
82 0.173450 3 Cl py 16 0.172052 1 S px
75 0.160342 3 Cl px 117 -0.149561 4 Cl py
Vector 27 Occ=2.000000D+00 E=-1.745211D-01
MO Center= 7.4D-01, 5.9D-02, 9.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.378473 4 Cl pz 80 0.282507 3 Cl pz
118 0.272383 4 Cl pz 78 0.253445 3 Cl px
106 -0.231111 4 Cl pz 83 0.207367 3 Cl pz
81 0.199515 3 Cl px 112 0.174296 4 Cl pz
113 -0.175071 4 Cl px 71 -0.170957 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.387741D-01
MO Center= -9.0D-01, -2.5D-01, 2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.366548 1 S px 17 -0.263407 1 S py
19 0.231346 1 S px 114 0.208468 4 Cl py
113 0.197679 4 Cl px 20 -0.185238 1 S py
13 0.177138 1 S px 117 0.166898 4 Cl py
18 0.165955 1 S pz 116 0.159521 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.480979D-02
MO Center= -2.9D-01, 3.6D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.628643 2 C s 45 0.396731 2 C s
22 -0.279922 1 S s 47 0.279775 2 C py
17 -0.271437 1 S py 41 0.266325 2 C s
43 0.246353 2 C py 20 -0.203844 1 S py
114 -0.195743 4 Cl py 119 -0.185097 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.267268D-01
MO Center= -2.3D+00, -1.8D+00, -1.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.803291 1 S s 136 -4.724106 5 H s
49 -4.680058 2 C s 84 2.131180 3 Cl s
25 -1.649299 1 S pz 23 1.398214 1 S px
51 1.111835 2 C py 52 0.713745 2 C pz
85 -0.612833 3 Cl px 87 0.495648 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.581167D-01
MO Center= -7.0D-01, 5.7D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.647314 2 C s 22 -4.952241 1 S s
84 -4.541067 3 Cl s 51 -2.933030 2 C py
119 -2.465480 4 Cl s 87 -1.587373 3 Cl pz
23 -1.423390 1 S px 24 -1.094116 1 S py
52 -0.981957 2 C pz 85 0.946536 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.594571D-01
MO Center= -1.1D+00, -8.0D-01, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.087593 3 Cl s 49 -3.420825 2 C s
23 -1.916257 1 S px 136 -1.807315 5 H s
87 1.788817 3 Cl pz 50 -1.533101 2 C px
119 1.466152 4 Cl s 24 -1.456449 1 S py
85 -1.174086 3 Cl px 52 1.066963 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.669061D-01
MO Center= 8.3D-01, -3.2D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.265876 1 S s 49 -1.864037 2 C s
119 -1.598854 4 Cl s 122 1.408976 4 Cl pz
84 1.307695 3 Cl s 50 1.280283 2 C px
136 -1.165267 5 H s 120 1.115688 4 Cl px
52 0.841395 2 C pz 51 0.833603 2 C py
Vector 34 Occ=0.000000D+00 E= 1.757326D-01
MO Center= -7.7D-01, 1.6D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.064145 2 C s 22 -5.121308 1 S s
119 -4.340385 4 Cl s 51 -2.444608 2 C py
136 1.995191 5 H s 122 1.444510 4 Cl pz
84 -1.306327 3 Cl s 120 1.239886 4 Cl px
52 1.173297 2 C pz 19 -0.910962 1 S px
Vector 35 Occ=0.000000D+00 E= 1.862244D-01
MO Center= -1.5D+00, -1.1D+00, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.682202 1 S py 119 -1.540740 4 Cl s
25 -1.501226 1 S pz 52 1.361711 2 C pz
50 0.967397 2 C px 20 -0.839994 1 S py
22 0.660623 1 S s 21 0.649443 1 S pz
122 0.632230 4 Cl pz 51 -0.553798 2 C py
Vector 36 Occ=0.000000D+00 E= 1.999405D-01
MO Center= -7.9D-01, 1.4D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.469117 2 C s 22 -7.299138 1 S s
84 -4.588107 3 Cl s 136 3.785096 5 H s
119 -3.503717 4 Cl s 51 -3.401352 2 C py
25 3.045234 1 S pz 24 1.452607 1 S py
87 -1.252144 3 Cl pz 52 -1.225657 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.193222D-01
MO Center= 4.9D-01, -5.4D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.531423 2 C s 22 -3.761711 1 S s
119 -2.529007 4 Cl s 84 -2.432753 3 Cl s
51 -2.293516 2 C py 23 -1.812153 1 S px
85 1.261302 3 Cl px 120 1.049928 4 Cl px
87 -0.664517 3 Cl pz 135 0.641936 5 H s
Vector 38 Occ=0.000000D+00 E= 2.244138D-01
MO Center= 5.2D-01, -4.2D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.553112 2 C s 22 -2.071252 1 S s
51 -1.196120 2 C py 121 1.150344 4 Cl py
86 1.132854 3 Cl py 24 -0.907929 1 S py
119 -0.788367 4 Cl s 135 0.728578 5 H s
117 -0.674909 4 Cl py 87 -0.634231 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.293033D-01
MO Center= 4.1D-01, 2.1D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.446676 2 C s 136 -1.761577 5 H s
121 -1.456659 4 Cl py 87 -1.117117 3 Cl pz
23 -0.904964 1 S px 86 0.743642 3 Cl py
84 -0.734617 3 Cl s 24 -0.708790 1 S py
135 0.685750 5 H s 50 0.637204 2 C px
Vector 40 Occ=0.000000D+00 E= 2.415644D-01
MO Center= -2.6D-01, 4.0D-01, 8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.726972 2 C s 84 -5.780966 3 Cl s
22 -5.547470 1 S s 51 -3.871900 2 C py
119 -3.656440 4 Cl s 122 2.144358 4 Cl pz
136 2.151753 5 H s 52 -1.975243 2 C pz
23 -1.773146 1 S px 50 1.734699 2 C px
Vector 41 Occ=0.000000D+00 E= 2.491613D-01
MO Center= -4.2D-01, 1.9D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.825394 1 S s 136 -5.188986 5 H s
25 -2.902704 1 S pz 49 -2.446527 2 C s
50 2.386173 2 C px 51 2.113536 2 C py
86 -1.665624 3 Cl py 120 -1.339503 4 Cl px
20 1.266593 1 S py 24 -1.263299 1 S py
Vector 42 Occ=0.000000D+00 E= 2.526890D-01
MO Center= 7.8D-01, 2.9D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.592249 1 S pz 85 -1.581568 3 Cl px
50 1.504530 2 C px 120 1.421396 4 Cl px
84 -1.404658 3 Cl s 22 1.211037 1 S s
122 -1.042938 4 Cl pz 136 0.689276 5 H s
52 -0.627474 2 C pz 81 0.599928 3 Cl px
Vector 43 Occ=0.000000D+00 E= 2.543626D-01
MO Center= 4.9D-01, 3.6D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.934283 5 H s 119 -1.927021 4 Cl s
50 1.862612 2 C px 24 1.676513 1 S py
84 -1.484788 3 Cl s 25 1.326462 1 S pz
87 1.181943 3 Cl pz 49 -1.009333 2 C s
85 0.966646 3 Cl px 86 0.932403 3 Cl py
Vector 44 Occ=0.000000D+00 E= 2.709531D-01
MO Center= -8.6D-01, 6.4D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.785629 2 C s 22 -7.399507 1 S s
119 -3.406815 4 Cl s 52 2.730552 2 C pz
136 2.272573 5 H s 23 -2.087914 1 S px
121 -1.468089 4 Cl py 6 1.221883 1 S s
51 -1.065593 2 C py 87 -0.834333 3 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.820268D-01
MO Center= -6.6D-01, 5.9D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.298938 1 S s 119 -5.028854 4 Cl s
52 4.413790 2 C pz 50 4.023999 2 C px
136 -2.214965 5 H s 49 -2.034763 2 C s
23 1.715394 1 S px 25 -1.723880 1 S pz
24 1.578807 1 S py 85 -1.349949 3 Cl px
Vector 46 Occ=0.000000D+00 E= 2.888429D-01
MO Center= -3.1D-01, 3.5D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.358198 3 Cl s 49 6.073147 2 C s
50 4.425166 2 C px 52 -3.143616 2 C pz
119 -2.273519 4 Cl s 24 1.942382 1 S py
136 1.774111 5 H s 25 1.577955 1 S pz
86 -1.361853 3 Cl py 87 -1.366311 3 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.998731D-01
MO Center= -5.1D-01, -1.2D-01, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.711282 1 S s 49 -2.429386 2 C s
135 -2.288100 5 H s 119 2.083841 4 Cl s
84 -1.926415 3 Cl s 21 -1.561877 1 S pz
121 1.448112 4 Cl py 52 -1.378148 2 C pz
23 0.953828 1 S px 122 -0.780784 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.253830D-01
MO Center= 5.6D-01, -1.0D-02, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.147875 2 C s 84 -8.772349 3 Cl s
119 -7.981860 4 Cl s 22 5.233649 1 S s
50 4.169763 2 C px 87 -2.629083 3 Cl pz
122 2.073331 4 Cl pz 120 1.802152 4 Cl px
23 1.602296 1 S px 85 1.572700 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.547903D-01
MO Center= 2.5D-01, 1.1D-01, -4.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.567889 2 C s 119 -11.810673 4 Cl s
51 -3.761599 2 C py 52 3.503736 2 C pz
122 2.912029 4 Cl pz 84 2.447933 3 Cl s
22 -2.298264 1 S s 120 2.214120 4 Cl px
135 -1.605095 5 H s 50 1.149737 2 C px
Vector 50 Occ=0.000000D+00 E= 3.825016D-01
MO Center= -6.8D-01, 8.3D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.056370 2 C s 22 -16.560823 1 S s
84 -15.886651 3 Cl s 51 -8.453588 2 C py
119 -7.280178 4 Cl s 136 3.631822 5 H s
52 -3.608797 2 C pz 87 -3.454503 3 Cl pz
23 -2.792394 1 S px 85 2.297328 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.747207D-01
MO Center= -2.0D+00, -5.5D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.033035 2 C s 22 -5.933693 1 S s
84 -4.280921 3 Cl s 25 2.846165 1 S pz
21 -2.383173 1 S pz 51 -2.075425 2 C py
136 1.973108 5 H s 23 -1.725962 1 S px
52 -1.422455 2 C pz 119 -1.161113 4 Cl s
Vector 52 Occ=0.000000D+00 E= 4.888284D-01
MO Center= -1.8D+00, -6.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.925869 1 S s 49 -3.609068 2 C s
19 2.587221 1 S px 136 -1.794783 5 H s
84 1.684641 3 Cl s 20 1.656664 1 S py
25 -1.402575 1 S pz 50 1.307519 2 C px
51 1.088207 2 C py 135 -1.038818 5 H s
Vector 53 Occ=0.000000D+00 E= 4.954313D-01
MO Center= -1.7D+00, -5.9D-01, -6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.838009 2 C s 22 -2.670587 1 S s
20 -2.289637 1 S py 84 -1.968445 3 Cl s
23 -1.333178 1 S px 24 1.330257 1 S py
51 -1.281959 2 C py 19 1.026223 1 S px
119 -0.998798 4 Cl s 17 0.819142 1 S py
Vector 54 Occ=0.000000D+00 E= 5.303908D-01
MO Center= -5.0D-01, -2.5D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.340247 4 Cl s 49 -1.632900 2 C s
135 1.020339 5 H s 122 -0.827128 4 Cl pz
51 0.664801 2 C py 120 -0.595567 4 Cl px
50 -0.589672 2 C px 52 -0.531912 2 C pz
84 -0.530532 3 Cl s 87 -0.523198 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.528515D-01
MO Center= -7.3D-01, -3.0D-01, -2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.797412 2 C s 119 -1.963467 4 Cl s
22 -1.559928 1 S s 21 0.966486 1 S pz
135 0.868349 5 H s 83 -0.800946 3 Cl pz
52 0.756830 2 C pz 23 -0.653046 1 S px
51 -0.615500 2 C py 122 0.596072 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.793089D-01
MO Center= -3.8D-01, -3.3D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.685895 5 H s 21 1.532510 1 S pz
119 1.345453 4 Cl s 20 1.255331 1 S py
136 -1.088139 5 H s 81 0.963441 3 Cl px
83 -0.960635 3 Cl pz 45 0.889555 2 C s
24 -0.770548 1 S py 6 -0.721272 1 S s
Vector 57 Occ=0.000000D+00 E= 5.942646D-01
MO Center= -3.1D-01, -7.2D-02, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.531371 2 C s 119 -3.138920 4 Cl s
52 1.266481 2 C pz 50 1.150399 2 C px
22 0.960590 1 S s 118 0.892936 4 Cl pz
83 0.865491 3 Cl pz 51 -0.856664 2 C py
135 -0.742909 5 H s 81 -0.711833 3 Cl px
Vector 58 Occ=0.000000D+00 E= 5.964119D-01
MO Center= 7.2D-01, -7.8D-02, 4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.558257 4 Cl pz 49 -1.393522 2 C s
84 1.101737 3 Cl s 116 1.056455 4 Cl px
45 0.902762 2 C s 122 -0.863756 4 Cl pz
117 -0.754468 4 Cl py 52 0.741159 2 C pz
135 -0.735304 5 H s 83 0.715462 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.067801D-01
MO Center= -2.6D-01, -1.7D-01, -5.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.250451 2 C s 84 -4.208408 3 Cl s
119 -3.869234 4 Cl s 22 -3.141494 1 S s
51 -2.759695 2 C py 135 -2.417843 5 H s
136 2.337161 5 H s 21 -1.666027 1 S pz
20 -1.503258 1 S py 83 -1.392264 3 Cl pz
Vector 60 Occ=0.000000D+00 E= 6.371891D-01
MO Center= 6.5D-01, 1.8D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.068145 2 C px 46 1.026035 2 C px
117 0.997714 4 Cl py 118 0.972027 4 Cl pz
82 0.705103 3 Cl py 84 0.681034 3 Cl s
122 -0.625823 4 Cl pz 49 -0.600888 2 C s
114 -0.577198 4 Cl py 83 -0.547350 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.450113D-01
MO Center= 9.2D-01, -8.9D-03, -6.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.090232 1 S s 49 -2.689853 2 C s
136 -1.975008 5 H s 84 1.334193 3 Cl s
81 1.309377 3 Cl px 83 1.275166 3 Cl pz
51 1.254925 2 C py 85 -1.257580 3 Cl px
117 1.159895 4 Cl py 82 0.929833 3 Cl py
Vector 62 Occ=0.000000D+00 E= 6.538743D-01
MO Center= 5.5D-01, 1.5D-01, -4.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.747861 2 C s 119 -2.397080 4 Cl s
84 -1.825931 3 Cl s 51 -1.750284 2 C py
22 -1.581878 1 S s 82 -1.262705 3 Cl py
45 -1.075085 2 C s 86 0.991172 3 Cl py
117 0.938943 4 Cl py 122 0.861440 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 6.565733D-01
MO Center= 9.6D-01, -2.5D-02, 5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 1.736810 4 Cl px 120 -1.439860 4 Cl px
81 -0.970203 3 Cl px 85 0.940902 3 Cl px
118 -0.836390 4 Cl pz 113 -0.690898 4 Cl px
82 0.653063 3 Cl py 122 0.619591 4 Cl pz
52 -0.526908 2 C pz 86 -0.512868 3 Cl py
Vector 64 Occ=0.000000D+00 E= 6.662367D-01
MO Center= 4.9D-01, 4.4D-02, 9.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.912821 2 C s 22 -2.166742 1 S s
136 1.741313 5 H s 84 -1.704886 3 Cl s
45 1.401259 2 C s 119 -1.365070 4 Cl s
82 -1.225765 3 Cl py 83 -1.042590 3 Cl pz
86 0.855171 3 Cl py 25 0.755000 1 S pz
Vector 65 Occ=0.000000D+00 E= 6.731868D-01
MO Center= 3.1D-01, 6.3D-02, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.336955 2 C s 46 1.215743 2 C px
119 -1.196241 4 Cl s 117 -0.971574 4 Cl py
81 0.848511 3 Cl px 135 -0.842828 5 H s
51 -0.812457 2 C py 84 -0.753669 3 Cl s
50 -0.735190 2 C px 121 0.592680 4 Cl py
Vector 66 Occ=0.000000D+00 E= 6.942274D-01
MO Center= 2.9D-01, 1.0D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.633706 1 S s 48 1.562390 2 C pz
119 -1.473006 4 Cl s 49 0.886498 2 C s
83 0.731002 3 Cl pz 117 -0.654577 4 Cl py
116 0.651261 4 Cl px 52 -0.628519 2 C pz
135 -0.562872 5 H s 118 0.532648 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 7.222626D-01
MO Center= 2.2D-01, -4.5D-02, -3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.498736 2 C s 22 -2.815836 1 S s
119 -2.419521 4 Cl s 84 -1.915086 3 Cl s
136 1.912137 5 H s 135 -1.785827 5 H s
51 -1.444010 2 C py 20 -1.237744 1 S py
21 -1.195065 1 S pz 25 1.097205 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.387533D-01
MO Center= 5.2D-01, 7.2D-03, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.836112 1 S s 49 -1.517339 2 C s
84 1.315801 3 Cl s 136 -1.021130 5 H s
48 0.866326 2 C pz 21 0.718204 1 S pz
119 -0.583990 4 Cl s 25 -0.529128 1 S pz
83 0.512734 3 Cl pz 132 -0.468773 4 Cl d 2
Vector 69 Occ=0.000000D+00 E= 7.472943D-01
MO Center= 2.3D-01, 4.7D-02, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.358791 4 Cl s 49 3.319421 2 C s
22 1.838006 1 S s 84 -1.244958 3 Cl s
48 1.021987 2 C pz 50 1.024619 2 C px
6 -0.844135 1 S s 118 0.842484 4 Cl pz
51 -0.825244 2 C py 116 0.737842 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.649632D-01
MO Center= 2.8D-01, 6.6D-02, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.841937 3 Cl s 49 -1.821182 2 C s
22 -1.663834 1 S s 48 1.038609 2 C pz
46 -0.832458 2 C px 83 0.803230 3 Cl pz
19 -0.777613 1 S px 136 0.742236 5 H s
87 0.690231 3 Cl pz 135 -0.687574 5 H s
Vector 71 Occ=0.000000D+00 E= 8.007832D-01
MO Center= -8.7D-01, -1.6D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.294812 3 Cl s 49 -2.875503 2 C s
6 2.290223 1 S s 22 -1.235687 1 S s
135 -1.224468 5 H s 50 -1.117642 2 C px
5 -0.905245 1 S s 87 0.823926 3 Cl pz
48 0.818074 2 C pz 46 0.805670 2 C px
Vector 72 Occ=0.000000D+00 E= 8.617676D-01
MO Center= -9.2D-02, -7.6D-02, 4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.458295 1 S s 84 1.102749 3 Cl s
48 1.023879 2 C pz 49 -0.915310 2 C s
83 0.833511 3 Cl pz 119 -0.781042 4 Cl s
21 -0.769752 1 S pz 6 -0.728160 1 S s
136 -0.661111 5 H s 85 -0.645584 3 Cl px
Vector 73 Occ=0.000000D+00 E= 8.814006D-01
MO Center= 2.5D-02, 4.6D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.114815 2 C s 119 -4.028320 4 Cl s
22 -3.433294 1 S s 84 -2.663057 3 Cl s
51 -1.472429 2 C py 47 -1.280413 2 C py
46 1.259236 2 C px 122 0.915531 4 Cl pz
136 0.866288 5 H s 85 0.646476 3 Cl px
Vector 74 Occ=0.000000D+00 E= 8.850517D-01
MO Center= 2.7D-01, 2.0D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.377699 2 C s 84 -3.510536 3 Cl s
22 -2.812231 1 S s 119 -1.367532 4 Cl s
51 -1.146686 2 C py 136 1.088475 5 H s
46 1.053934 2 C px 48 -0.836489 2 C pz
87 -0.818370 3 Cl pz 81 0.722161 3 Cl px
Vector 75 Occ=0.000000D+00 E= 9.102982D-01
MO Center= -2.0D-01, 4.0D-01, -5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.822547 2 C s 22 -5.040227 1 S s
84 -4.678988 3 Cl s 119 -2.473090 4 Cl s
51 -2.146016 2 C py 47 -1.608506 2 C py
6 -1.569419 1 S s 23 -1.224650 1 S px
87 -1.200723 3 Cl pz 135 1.086818 5 H s
Vector 76 Occ=0.000000D+00 E= 9.525996D-01
MO Center= -2.3D-01, 2.4D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.227895 2 C s 119 -4.755117 4 Cl s
84 -3.657063 3 Cl s 6 -2.971109 1 S s
50 2.437286 2 C px 46 -1.974667 2 C px
51 -1.577960 2 C py 134 1.032580 5 H s
122 0.952051 4 Cl pz 22 0.932605 1 S s
Vector 77 Occ=0.000000D+00 E= 9.557195D-01
MO Center= -6.9D-01, -3.0D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148952 2 C s 84 -0.990660 3 Cl s
25 0.867510 1 S pz 134 -0.860698 5 H s
136 0.750431 5 H s 21 -0.682209 1 S pz
135 0.633194 5 H s 24 0.610420 1 S py
20 -0.596404 1 S py 33 0.542968 1 S d 0
Vector 78 Occ=0.000000D+00 E= 9.746590D-01
MO Center= 8.9D-02, 3.8D-01, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.637367 3 Cl s 49 -3.211089 2 C s
52 2.592519 2 C pz 22 1.912474 1 S s
119 -1.590096 4 Cl s 48 -1.559186 2 C pz
68 -1.394701 3 Cl s 136 -1.339107 5 H s
25 -1.002096 1 S pz 103 0.939729 4 Cl s
Vector 79 Occ=0.000000D+00 E= 1.034681D+00
MO Center= -1.2D+00, -3.7D-02, -2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.112440 2 C s 84 -6.358949 3 Cl s
22 -5.904408 1 S s 119 -5.014332 4 Cl s
6 -4.793338 1 S s 51 -4.571557 2 C py
5 2.084299 1 S s 19 -1.777698 1 S px
87 -1.251200 3 Cl pz 122 1.240626 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.050296D+00
MO Center= -1.4D+00, -7.2D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.443004 2 C s 119 -2.644087 4 Cl s
84 -1.711768 3 Cl s 22 -1.690365 1 S s
51 -1.560282 2 C py 6 -1.547184 1 S s
141 0.952330 5 H py 48 -0.738607 2 C pz
140 -0.662088 5 H px 5 0.563709 1 S s
Vector 81 Occ=0.000000D+00 E= 1.087327D+00
MO Center= -1.1D+00, -4.9D-01, -7.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.226166 3 Cl s 49 -2.373017 2 C s
6 2.285906 1 S s 19 1.239457 1 S px
135 -1.182089 5 H s 45 -1.132234 2 C s
52 1.063889 2 C pz 5 -1.004747 1 S s
140 -0.922662 5 H px 87 0.910405 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.186970D+00
MO Center= -9.3D-02, 6.3D-02, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.525069 2 C s 22 -5.237877 1 S s
45 -3.393846 2 C s 6 2.066857 1 S s
23 -1.791344 1 S px 51 -1.754257 2 C py
41 1.663264 2 C s 84 -1.288073 3 Cl s
102 1.247392 4 Cl s 47 1.108856 2 C py
Vector 83 Occ=0.000000D+00 E= 1.259234D+00
MO Center= -1.1D-01, 2.8D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.583027 2 C s 22 -2.273640 1 S s
84 -1.883193 3 Cl s 47 -1.118248 2 C py
51 -0.900057 2 C py 62 -0.873371 2 C d 2
103 -0.873137 4 Cl s 45 -0.589957 2 C s
52 -0.564750 2 C pz 102 0.562847 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.270528D+00
MO Center= 5.5D-02, 4.5D-01, 7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.931054 2 C d 0 22 0.606084 1 S s
62 -0.596014 2 C d 2 46 -0.477446 2 C px
6 0.456558 1 S s 50 0.456656 2 C px
130 0.429990 4 Cl d 0 58 0.418673 2 C d -2
119 -0.420253 4 Cl s 59 -0.393609 2 C d -1
Vector 85 Occ=0.000000D+00 E= 1.291013D+00
MO Center= -2.2D-02, 2.1D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.470557 2 C s 84 -2.325004 3 Cl s
68 1.132511 3 Cl s 102 1.075329 4 Cl s
103 -1.034564 4 Cl s 67 -1.011363 3 Cl s
87 -0.906505 3 Cl pz 59 0.821783 2 C d -1
22 -0.800353 1 S s 119 0.794896 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.327127D+00
MO Center= 2.5D-02, 1.0D-01, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.914963 4 Cl s 84 -1.683484 3 Cl s
68 1.614736 3 Cl s 67 -1.501530 3 Cl s
103 -1.470929 4 Cl s 102 1.161043 4 Cl s
49 -0.817829 2 C s 52 -0.795809 2 C pz
122 -0.703407 4 Cl pz 81 -0.673295 3 Cl px
Vector 87 Occ=0.000000D+00 E= 1.435404D+00
MO Center= 4.8D-02, 2.4D-01, -5.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.974299 2 C s 6 -3.670516 1 S s
47 -2.511670 2 C py 68 -2.299732 3 Cl s
103 -2.299770 4 Cl s 41 -1.850276 2 C s
49 1.547830 2 C s 19 -1.387914 1 S px
102 1.310273 4 Cl s 67 1.296121 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.508551D+00
MO Center= -7.4D-01, -3.2D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.659036 1 S s 46 2.486079 2 C px
103 -2.216158 4 Cl s 135 -2.002184 5 H s
142 -1.963975 5 H pz 18 -1.898656 1 S pz
134 -1.907297 5 H s 45 1.635317 2 C s
68 -1.613290 3 Cl s 22 -1.577471 1 S s
Vector 89 Occ=0.000000D+00 E= 1.534325D+00
MO Center= -9.2D-02, 3.5D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.099140 3 Cl s 48 3.220628 2 C pz
84 -1.814677 3 Cl s 46 -1.645012 2 C px
83 1.482986 3 Cl pz 67 -1.458945 3 Cl s
61 -1.310035 2 C d 1 103 -1.169819 4 Cl s
52 -1.139792 2 C pz 135 -1.041329 5 H s
Vector 90 Occ=0.000000D+00 E= 1.546947D+00
MO Center= -4.1D-01, -4.2D-02, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.494094 4 Cl s 46 -2.312223 2 C px
119 -2.026722 4 Cl s 48 -1.843902 2 C pz
134 -1.651758 5 H s 135 -1.652131 5 H s
142 -1.631501 5 H pz 18 -1.545094 1 S pz
102 -1.350127 4 Cl s 17 -1.192638 1 S py
Vector 91 Occ=0.000000D+00 E= 1.899990D+00
MO Center= -1.7D+00, -4.6D-01, 5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.085274 2 C s 17 1.645352 1 S py
14 -1.423878 1 S py 20 -1.033026 1 S py
16 -0.982287 1 S px 22 -0.940418 1 S s
13 0.854620 1 S px 18 -0.766748 1 S pz
84 -0.761530 3 Cl s 15 0.712940 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.993904D+00
MO Center= -1.7D+00, -4.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.289779 2 C s 18 3.188814 1 S pz
84 -2.230074 3 Cl s 22 -1.999349 1 S s
6 -1.976163 1 S s 134 1.858184 5 H s
15 -1.749654 1 S pz 119 -1.566500 4 Cl s
51 -1.387511 2 C py 17 1.198798 1 S py
Vector 93 Occ=0.000000D+00 E= 2.119784D+00
MO Center= -1.6D+00, -3.7D-01, 7.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.680131 1 S px 6 2.640609 1 S s
45 -2.182391 2 C s 17 1.814224 1 S py
22 -1.743987 1 S s 13 -1.560816 1 S px
46 1.495640 2 C px 47 1.380086 2 C py
50 -1.108063 2 C px 84 1.082633 3 Cl s
Vector 94 Occ=0.000000D+00 E= 2.383735D+00
MO Center= -1.4D+00, -4.0D-01, 9.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.010210 2 C s 28 -0.836890 1 S d 0
119 -0.825907 4 Cl s 33 0.700508 1 S d 0
26 -0.512341 1 S d -2 29 0.351792 1 S d 1
76 0.353018 3 Cl py 79 -0.352832 3 Cl py
31 0.348915 1 S d -2 134 -0.338970 5 H s
Vector 95 Occ=0.000000D+00 E= 2.398395D+00
MO Center= -1.6D+00, -4.3D-01, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.926645 1 S d -1 32 -0.831710 1 S d -1
6 -0.793494 1 S s 134 0.733475 5 H s
49 0.723303 2 C s 22 -0.434562 1 S s
21 0.398196 1 S pz 29 0.394410 1 S d 1
119 -0.334422 4 Cl s 33 -0.320023 1 S d 0
Vector 96 Occ=0.000000D+00 E= 2.426106D+00
MO Center= -1.2D+00, -3.6D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.622653 2 C s 30 0.841112 1 S d 2
22 -0.650743 1 S s 84 -0.645151 3 Cl s
35 -0.636270 1 S d 2 114 -0.532224 4 Cl py
111 0.527857 4 Cl py 110 0.426268 4 Cl px
27 0.417911 1 S d -1 119 -0.409377 4 Cl s
Vector 97 Occ=0.000000D+00 E= 2.466252D+00
MO Center= 7.6D-01, 6.9D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.089213 3 Cl py 76 1.025653 3 Cl py
115 0.954522 4 Cl pz 112 -0.893709 4 Cl pz
80 0.820047 3 Cl pz 78 0.815918 3 Cl px
75 -0.771819 3 Cl px 114 0.767188 4 Cl py
77 -0.758883 3 Cl pz 111 -0.728558 4 Cl py
Vector 98 Occ=0.000000D+00 E= 2.477424D+00
MO Center= 1.8D-01, 4.1D-02, -9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.293699 3 Cl py 76 1.206762 3 Cl py
78 -1.096755 3 Cl px 75 1.034728 3 Cl px
82 0.758204 3 Cl py 81 0.719317 3 Cl px
22 0.606864 1 S s 136 -0.566665 5 H s
49 -0.485730 2 C s 70 -0.478096 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.496475D+00
MO Center= 4.5D-01, -1.2D-01, 9.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.602676 4 Cl py 111 1.467212 4 Cl py
117 0.861035 4 Cl py 49 -0.777453 2 C s
113 -0.632409 4 Cl px 6 0.610678 1 S s
110 0.602982 4 Cl px 115 0.584639 4 Cl pz
105 -0.578494 4 Cl py 84 0.532307 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.510992D+00
MO Center= 6.7D-01, -5.4D-02, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.553981 2 C s 113 -1.168326 4 Cl px
110 1.081902 4 Cl px 78 -1.068517 3 Cl px
75 0.969234 3 Cl px 115 0.808135 4 Cl pz
112 -0.761176 4 Cl pz 79 0.734890 3 Cl py
84 -0.703974 3 Cl s 76 -0.666054 3 Cl py
Vector 101 Occ=0.000000D+00 E= 2.525091D+00
MO Center= -5.0D-01, -1.8D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.340350 2 C s 22 -1.485970 1 S s
84 -1.346342 3 Cl s 80 0.978501 3 Cl pz
77 -0.863051 3 Cl pz 6 -0.697809 1 S s
79 0.660691 3 Cl py 34 -0.605703 1 S d 1
29 0.594267 1 S d 1 83 -0.580622 3 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.568352D+00
MO Center= -2.8D-01, -9.2D-02, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.183661 2 C s 134 -1.142709 5 H s
46 -0.979994 2 C px 6 -0.902112 1 S s
17 -0.894486 1 S py 16 -0.843587 1 S px
31 -0.841948 1 S d -2 26 0.669741 1 S d -2
33 0.623250 1 S d 0 84 -0.542205 3 Cl s
Vector 103 Occ=0.000000D+00 E= 2.586266D+00
MO Center= 3.3D-01, -2.9D-02, -4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.812261 2 C s 134 0.691852 5 H s
46 0.644610 2 C px 119 -0.644687 4 Cl s
92 -0.604063 3 Cl d 2 17 0.596372 1 S py
80 -0.536585 3 Cl pz 45 -0.502053 2 C s
33 -0.497063 1 S d 0 31 0.492396 1 S d -2
Vector 104 Occ=0.000000D+00 E= 2.591645D+00
MO Center= 6.3D-01, -2.2D-02, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.292410 4 Cl px 115 1.053962 4 Cl pz
110 -1.040133 4 Cl px 48 0.993903 2 C pz
119 0.869164 4 Cl s 52 -0.838204 2 C pz
112 -0.823875 4 Cl pz 78 -0.777382 3 Cl px
103 -0.771804 4 Cl s 84 -0.632115 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.615449D+00
MO Center= 6.5D-01, 1.3D-01, -7.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.462102 2 C s 84 -0.743006 3 Cl s
119 -0.677289 4 Cl s 80 0.634458 3 Cl pz
92 -0.541132 3 Cl d 2 22 -0.509961 1 S s
77 -0.507228 3 Cl pz 89 -0.459585 3 Cl d -1
136 0.452885 5 H s 46 -0.441250 2 C px
Vector 106 Occ=0.000000D+00 E= 2.621625D+00
MO Center= 8.1D-01, 3.2D-02, 8.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.520807 2 C s 84 -1.180091 3 Cl s
119 -1.148836 4 Cl s 22 -0.879763 1 S s
80 0.748067 3 Cl pz 51 -0.720551 2 C py
115 -0.679032 4 Cl pz 127 -0.651996 4 Cl d 2
136 0.617009 5 H s 77 -0.608747 3 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.634946D+00
MO Center= 4.0D-01, 1.1D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.929335 2 C pz 78 -0.708374 3 Cl px
80 0.703461 3 Cl pz 49 0.632856 2 C s
68 0.568136 3 Cl s 18 -0.557973 1 S pz
75 0.545327 3 Cl px 77 -0.521624 3 Cl pz
113 0.506018 4 Cl px 34 0.496016 1 S d 1
Vector 108 Occ=0.000000D+00 E= 2.670312D+00
MO Center= 2.5D-01, -7.9D-02, 1.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.349614 5 H s 22 1.319068 1 S s
45 -1.036653 2 C s 47 0.758334 2 C py
6 0.709918 1 S s 16 0.708179 1 S px
17 0.652945 1 S py 46 0.654452 2 C px
119 -0.606705 4 Cl s 133 -0.524661 5 H s
Vector 109 Occ=0.000000D+00 E= 2.701927D+00
MO Center= 3.7D-01, 9.5D-03, -7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.209479 5 H s 6 -0.988501 1 S s
84 0.561626 3 Cl s 89 0.507960 3 Cl d -1
18 0.487718 1 S pz 88 -0.484195 3 Cl d -2
133 -0.457292 5 H s 48 -0.448785 2 C pz
135 -0.441023 5 H s 45 0.431624 2 C s
Vector 110 Occ=0.000000D+00 E= 2.742074D+00
MO Center= 6.9D-01, 2.0D-02, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.815256 2 C s 22 -1.133898 1 S s
115 0.765851 4 Cl pz 80 -0.741351 3 Cl pz
46 0.665874 2 C px 112 -0.586266 4 Cl pz
47 -0.577574 2 C py 77 0.551202 3 Cl pz
103 -0.421436 4 Cl s 125 0.421812 4 Cl d 0
Vector 111 Occ=0.000000D+00 E= 2.750824D+00
MO Center= 5.6D-01, -7.1D-02, 6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.116025 2 C s 119 -0.982297 4 Cl s
84 -0.818597 3 Cl s 134 -0.800548 5 H s
127 0.571616 4 Cl d 2 132 -0.469434 4 Cl d 2
126 -0.462402 4 Cl d 1 133 0.449519 5 H s
124 0.444409 4 Cl d -1 50 0.405008 2 C px
Vector 112 Occ=0.000000D+00 E= 2.776324D+00
MO Center= 6.8D-01, 1.4D-01, 7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.319884 2 C pz 52 -0.637744 2 C pz
68 0.640572 3 Cl s 125 -0.630515 4 Cl d 0
103 -0.598069 4 Cl s 80 0.595091 3 Cl pz
84 -0.552268 3 Cl s 115 0.501605 4 Cl pz
130 0.501346 4 Cl d 0 90 0.453188 3 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.791089D+00
MO Center= 5.5D-01, 2.7D-02, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.335900 2 C s 84 -1.678019 3 Cl s
134 1.082632 5 H s 6 -1.014164 1 S s
48 -0.988091 2 C pz 22 -0.845731 1 S s
118 -0.639682 4 Cl pz 103 0.636369 4 Cl s
83 -0.602264 3 Cl pz 46 -0.595080 2 C px
Vector 114 Occ=0.000000D+00 E= 2.840820D+00
MO Center= -3.2D-01, -2.0D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.887476 5 H s 6 -1.820543 1 S s
49 1.591633 2 C s 18 1.315268 1 S pz
119 -1.296098 4 Cl s 133 -1.107345 5 H s
142 0.920584 5 H pz 46 -0.906231 2 C px
68 0.909405 3 Cl s 135 -0.800899 5 H s
Vector 115 Occ=0.000000D+00 E= 2.885763D+00
MO Center= -1.2D-01, 2.5D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.092806 2 C s 84 -2.894701 3 Cl s
45 2.357902 2 C s 119 -2.366774 4 Cl s
22 -2.214325 1 S s 6 -2.186609 1 S s
47 -1.893070 2 C py 134 1.534502 5 H s
51 -1.442931 2 C py 103 -1.209604 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.191300D+00
MO Center= -3.2D-01, 3.7D-01, 2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.243115 2 C s 6 -2.230205 1 S s
49 -1.662720 2 C s 43 -1.516183 2 C py
16 -1.455845 1 S px 22 1.296753 1 S s
39 1.058519 2 C py 17 -0.881677 1 S py
103 -0.824774 4 Cl s 31 -0.719672 1 S d -2
Vector 117 Occ=0.000000D+00 E= 3.328399D+00
MO Center= 2.8D-02, 4.5D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.991832 2 C s 42 -1.652862 2 C px
103 1.476343 4 Cl s 45 -1.389673 2 C s
38 1.114118 2 C px 115 -1.095239 4 Cl pz
68 0.971452 3 Cl s 80 0.878455 3 Cl pz
84 -0.837860 3 Cl s 46 -0.777987 2 C px
Vector 118 Occ=0.000000D+00 E= 3.384746D+00
MO Center= -1.2D-02, 4.9D-01, -9.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.822669 3 Cl s 44 1.629283 2 C pz
80 1.300193 3 Cl pz 40 -1.112733 2 C pz
103 -1.037314 4 Cl s 61 -1.010405 2 C d 1
48 0.989996 2 C pz 78 -0.855765 3 Cl px
134 -0.848472 5 H s 77 -0.722490 3 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.592304D+00
MO Center= -1.8D-01, 6.4D-01, 5.1D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.118051 2 C d 2 62 -0.804632 2 C d 2
45 0.637130 2 C s 6 -0.594776 1 S s
47 -0.534848 2 C py 16 -0.481279 1 S px
35 -0.293301 1 S d 2 55 -0.291387 2 C d 0
84 -0.283606 3 Cl s 22 0.270481 1 S s
Vector 120 Occ=0.000000D+00 E= 3.610005D+00
MO Center= -1.4D-01, 5.8D-01, 7.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.923891 2 C d 0 45 0.859069 2 C s
103 -0.710425 4 Cl s 49 -0.599462 2 C s
115 0.593199 4 Cl pz 60 -0.576164 2 C d 0
58 -0.455277 2 C d -2 46 0.427276 2 C px
47 -0.423145 2 C py 53 0.419303 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.629934D+00
MO Center= -1.4D-01, 6.0D-01, -3.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.134753 3 Cl s 59 -0.883076 2 C d -1
48 0.836559 2 C pz 45 -0.816387 2 C s
54 0.803908 2 C d -1 80 0.782352 3 Cl pz
6 0.671168 1 S s 18 -0.664842 1 S pz
56 -0.651370 2 C d 1 78 -0.512451 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.733658D+00
MO Center= -1.6D-01, 6.3D-01, 4.9D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 -0.938616 2 C pz 46 0.901840 2 C px
6 0.879816 1 S s 68 -0.852534 3 Cl s
84 0.816942 3 Cl s 49 -0.697255 2 C s
56 -0.678930 2 C d 1 58 -0.663333 2 C d -2
61 0.629107 2 C d 1 54 -0.607285 2 C d -1
Vector 123 Occ=0.000000D+00 E= 3.742370D+00
MO Center= -2.3D-01, 5.6D-01, -1.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.425581 2 C s 6 -1.258577 1 S s
46 -1.155731 2 C px 58 0.926367 2 C d -2
53 -0.899886 2 C d -2 103 0.886252 4 Cl s
48 -0.835018 2 C pz 119 -0.809774 4 Cl s
84 -0.645502 3 Cl s 59 0.557293 2 C d -1
Vector 124 Occ=0.000000D+00 E= 3.922077D+00
MO Center= -1.5D+00, -1.0D+00, -1.1D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.081008 2 C s 138 -0.982537 5 H py
119 -0.766262 4 Cl s 141 0.644465 5 H py
137 0.573214 5 H px 139 0.510372 5 H pz
140 -0.385528 5 H px 142 -0.346279 5 H pz
20 -0.259225 1 S py 51 -0.256547 2 C py
Vector 125 Occ=0.000000D+00 E= 4.006824D+00
MO Center= -1.5D+00, -9.8D-01, -1.2D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.049493 1 S s 142 -0.915218 5 H pz
137 -0.894710 5 H px 139 0.888771 5 H pz
22 -0.690426 1 S s 140 0.686249 5 H px
135 -0.673859 5 H s 136 0.575460 5 H s
18 -0.489723 1 S pz 134 -0.393578 5 H s
Vector 126 Occ=0.000000D+00 E= 4.098347D+00
MO Center= -1.5D+00, -9.4D-01, -1.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.206668 5 H s 6 -1.070328 1 S s
142 0.951220 5 H pz 119 0.871290 4 Cl s
139 -0.775198 5 H pz 138 -0.770243 5 H py
141 0.762118 5 H py 137 -0.661545 5 H px
18 0.562489 1 S pz 84 -0.553130 3 Cl s
Vector 127 Occ=0.000000D+00 E= 8.264373D+00
MO Center= -1.7D+00, -4.7D-01, 5.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.098757 2 C s 4 3.015489 1 S s
3 -2.562290 1 S s 5 -1.908029 1 S s
84 1.379968 3 Cl s 6 1.190188 1 S s
119 1.060716 4 Cl s 51 0.842259 2 C py
2 0.456690 1 S s 134 0.423636 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011839D+01
MO Center= 7.7D-01, 1.4D-01, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.844833 3 Cl s 65 -2.394514 3 Cl s
67 -1.840757 3 Cl s 68 1.631773 3 Cl s
101 1.425248 4 Cl s 49 -1.374609 2 C s
22 1.239075 1 S s 100 -1.199875 4 Cl s
102 -0.933908 4 Cl s 103 0.894173 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012872D+01
MO Center= 8.9D-01, -2.3D-02, 8.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.841474 4 Cl s 100 -2.393975 4 Cl s
102 -1.809681 4 Cl s 103 1.497593 4 Cl s
66 -1.424186 3 Cl s 84 1.336151 3 Cl s
49 -1.194288 2 C s 65 1.199887 3 Cl s
119 -0.992785 4 Cl s 22 0.974864 1 S s
Vector 130 Occ=0.000000D+00 E= 1.768317D+01
MO Center= -1.7D+00, -4.7D-01, 6.4D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.082759 1 S py 8 -0.953744 1 S py
14 -0.747967 1 S py 10 -0.669728 1 S px
49 0.627114 2 C s 7 0.589963 1 S px
12 -0.523824 1 S pz 17 0.479633 1 S py
9 0.461396 1 S pz 13 0.461131 1 S px
Vector 131 Occ=0.000000D+00 E= 1.781466D+01
MO Center= -1.7D+00, -4.7D-01, 7.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.514401 2 C s 12 1.286518 1 S pz
9 -1.123053 1 S pz 15 -0.945401 1 S pz
18 0.873833 1 S pz 84 -0.631029 3 Cl s
22 -0.593243 1 S s 6 -0.477472 1 S s
119 -0.473073 4 Cl s 11 0.449277 1 S py
Vector 132 Occ=0.000000D+00 E= 1.794096D+01
MO Center= -1.7D+00, -4.7D-01, 6.4D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.196885 1 S px 7 -1.034334 1 S px
13 -0.943996 1 S px 16 0.923335 1 S px
6 0.858502 1 S s 45 -0.768579 2 C s
11 0.741430 1 S py 8 -0.640663 1 S py
17 0.593218 1 S py 14 -0.587892 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364552D+01
MO Center= -1.9D-01, 6.5D-01, 5.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183378 2 C s 36 2.027168 2 C s
49 1.779874 2 C s 45 -0.927024 2 C s
22 -0.789216 1 S s 41 0.600852 2 C s
84 -0.511289 3 Cl s 119 -0.478719 4 Cl s
51 -0.405095 2 C py 23 -0.244644 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612021D+01
MO Center= 8.1D-01, 8.3D-02, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.956517 3 Cl py 70 1.936447 3 Cl py
109 -1.593727 4 Cl pz 106 -1.576995 4 Cl pz
76 -1.374101 3 Cl py 74 -1.319620 3 Cl pz
71 -1.305911 3 Cl pz 108 -1.269826 4 Cl py
105 -1.256679 4 Cl py 72 -1.156593 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.616938D+01
MO Center= 8.6D-01, 1.8D-02, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.696139 4 Cl py 105 2.669379 4 Cl py
73 2.029858 3 Cl py 70 2.009933 3 Cl py
111 -1.898480 4 Cl py 76 -1.430363 3 Cl py
114 0.996788 4 Cl py 79 0.751728 3 Cl py
49 0.642735 2 C s 109 0.538797 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621556D+01
MO Center= 8.6D-01, 2.8D-02, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.996863 4 Cl px 104 -1.977876 4 Cl px
73 1.861584 3 Cl py 70 1.844152 3 Cl py
110 1.411311 4 Cl px 108 -1.396466 4 Cl py
105 -1.383223 4 Cl py 76 -1.317134 3 Cl py
109 1.224870 4 Cl pz 106 1.213184 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623816D+01
MO Center= 8.0D-01, 1.2D-01, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.632859 3 Cl px 69 2.608687 3 Cl px
75 -1.865062 3 Cl px 107 1.631094 4 Cl px
104 1.615872 4 Cl px 110 -1.153177 4 Cl px
74 1.034629 3 Cl pz 71 1.025255 3 Cl pz
78 0.997407 3 Cl px 109 -0.879734 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.698463D+01
MO Center= 8.4D-01, 4.2D-02, 3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.912383 4 Cl px 107 1.916722 4 Cl px
106 1.858985 4 Cl pz 109 1.863141 4 Cl pz
71 1.588415 3 Cl pz 74 1.591574 3 Cl pz
110 -1.443076 4 Cl px 69 -1.406818 3 Cl px
72 -1.409742 3 Cl px 112 -1.404347 4 Cl pz
Vector 139 Occ=0.000000D+00 E= 2.722346D+01
MO Center= 7.9D-01, 1.0D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.579794 3 Cl pz 74 2.580247 3 Cl pz
77 -1.972185 3 Cl pz 106 -1.905602 4 Cl pz
109 -1.906354 4 Cl pz 112 1.452189 4 Cl pz
80 1.323491 3 Cl pz 45 -1.087184 2 C s
69 -1.038837 3 Cl px 72 -1.038960 3 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895686D+02
MO Center= -1.7D+00, -4.7D-01, 6.4D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880625 1 S s 1 -1.538787 1 S s
3 -1.365176 1 S s 4 0.911423 1 S s
49 -0.697224 2 C s 5 -0.420271 1 S s
84 0.314897 3 Cl s 6 0.268427 1 S s
119 0.246824 4 Cl s 51 0.189822 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162246D+02
MO Center= 7.3D-01, 1.9D-01, -1.5D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.917641 3 Cl s 63 -1.542109 3 Cl s
65 -1.454214 3 Cl s 66 0.993372 3 Cl s
67 -0.468423 3 Cl s 68 0.397428 3 Cl s
84 -0.234302 3 Cl s 49 -0.147341 2 C s
22 0.146181 1 S s 45 -0.139630 2 C s
Vector 142 Occ=0.000000D+00 E= 2.162317D+02
MO Center= 9.3D-01, -7.5D-02, 1.4D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.917566 4 Cl s 98 -1.542093 4 Cl s
100 -1.453822 4 Cl s 101 0.992636 4 Cl s
102 -0.467017 4 Cl s 103 0.395885 4 Cl s
49 -0.390698 2 C s 22 0.335315 1 S s
84 0.231024 3 Cl s 119 -0.197049 4 Cl s
center of mass
--------------
x = -0.00603083 y = -0.06791792 z = -0.03679536
moments of inertia (a.u.)
------------------
599.982995121120 -101.202399966984 -19.336170714063
-101.202399966984 1061.045851336078 48.391426501259
-19.336170714063 48.391426501259 566.546822339531
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.090877 1.631015 1.631015 -3.352907
1 0 1 0 -0.438197 2.263616 2.263616 -4.965429
1 0 0 1 -0.337668 1.375649 1.375649 -3.088966
2 2 0 0 -42.434698 -150.651338 -150.651338 258.867978
2 1 1 0 0.050864 -26.618810 -26.618810 53.288483
2 1 0 1 0.186789 -6.133215 -6.133215 12.453220
2 0 2 0 -40.001573 -34.180496 -34.180496 28.359419
2 0 1 1 1.351405 11.333594 11.333594 -21.315784
2 0 0 2 -41.459388 -154.991110 -154.991110 268.522831
Line search:
step= 1.00 grad=-1.3D-04 hess= 1.6D-06 energy= -1357.278335 mode=restrict
new step= 4.00 predicted energy= -1357.278715
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 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.73334144 -0.43708434 0.05128773
2 C 6.0000 -0.18825038 0.65963852 0.06434972
3 Cl 17.0000 0.73893065 0.21751399 -1.52643419
4 Cl 17.0000 0.92201719 -0.09701576 1.38698276
5 H 1.0000 -1.51961777 -1.04518592 -1.11416023
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 245.6056042871
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0562399296 -3.8403659501 -4.3050461740
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 426.3
Time prior to 1st pass: 426.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2769192064 -1.60D+03 1.15D-03 6.83D-03 427.7
d= 0,ls=0.0,diis 2 -1357.2784637117 -1.54D-03 4.85D-04 3.70D-04 429.0
d= 0,ls=0.0,diis 3 -1357.2785629128 -9.92D-05 1.77D-04 1.11D-04 430.3
d= 0,ls=0.0,diis 4 -1357.2785824258 -1.95D-05 1.02D-04 1.89D-05 431.7
d= 0,ls=0.0,diis 5 -1357.2785858138 -3.39D-06 5.85D-05 4.12D-06 433.1
d= 0,ls=0.0,diis 6 -1357.2785866215 -8.08D-07 2.58D-05 5.74D-07 434.3
d= 0,ls=0.0,diis 7 -1357.2785867616 -1.40D-07 2.15D-05 3.83D-08 435.7
d= 0,ls=0.0,diis 8 -1357.2785867913 -2.98D-08 5.15D-06 4.92D-09 437.0
Total DFT energy = -1357.278586791319
One electron energy = -2373.866484692097
Coulomb energy = 859.028764696940
Exchange-Corr. energy = -88.046471083217
Nuclear repulsion energy = 245.605604287055
Numeric. integr. density = 58.000004983356
Total iterative time = 10.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024865D+02
MO Center= 7.4D-01, 2.2D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024763D+02
MO Center= 9.2D-01, -9.7D-02, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972494D+01
MO Center= -1.7D+00, -4.4D-01, 5.1D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046154D+01
MO Center= -1.9D-01, 6.6D-01, 6.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564150 2 C s 37 0.464414 2 C s
49 0.028103 2 C s
Vector 5 Occ=2.000000D+00 E=-9.628226D+00
MO Center= 7.4D-01, 2.2D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616105 3 Cl s 65 0.496348 3 Cl s
64 -0.327302 3 Cl s 63 -0.121984 3 Cl s
67 0.050237 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.618355D+00
MO Center= 9.2D-01, -9.7D-02, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616108 4 Cl s 100 0.496335 4 Cl s
99 -0.327299 4 Cl s 98 -0.121983 4 Cl s
102 0.050271 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.090745D+00
MO Center= -1.7D+00, -4.4D-01, 5.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598046 1 S s 3 0.515950 1 S s
2 -0.320411 1 S s 1 -0.119722 1 S s
5 0.046625 1 S s 49 0.039653 2 C s
Vector 8 Occ=2.000000D+00 E=-7.352529D+00
MO Center= 7.4D-01, 2.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.044186 3 Cl pz 69 -0.607865 3 Cl px
74 0.283054 3 Cl pz 70 0.270997 3 Cl py
72 -0.164777 3 Cl px 73 0.073459 3 Cl py
77 0.038958 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347131D+00
MO Center= 7.4D-01, 2.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.077680 3 Cl px 71 0.569998 3 Cl pz
72 0.292015 3 Cl px 70 0.221073 3 Cl py
74 0.154451 3 Cl pz 73 0.059904 3 Cl py
75 0.038941 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.346953D+00
MO Center= 7.4D-01, 2.2D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.188604 3 Cl py 71 -0.344390 3 Cl pz
73 0.322066 3 Cl py 74 -0.093319 3 Cl pz
69 -0.061677 3 Cl px 76 0.042940 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.342557D+00
MO Center= 9.2D-01, -9.7D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.884731 4 Cl pz 104 0.728104 4 Cl px
105 -0.469448 4 Cl py 109 0.239827 4 Cl pz
107 0.197369 4 Cl px 108 -0.127252 4 Cl py
112 0.033003 4 Cl pz 110 0.027162 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.337314D+00
MO Center= 9.2D-01, -9.7D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.929659 4 Cl px 106 -0.813858 4 Cl pz
107 0.251906 4 Cl px 109 -0.220529 4 Cl pz
105 -0.091931 4 Cl py 110 0.033639 4 Cl px
112 -0.029450 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.337027D+00
MO Center= 9.2D-01, -9.7D-02, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.142825 4 Cl py 104 0.374254 4 Cl px
108 0.309660 4 Cl py 106 0.298400 4 Cl pz
107 0.101411 4 Cl px 109 0.080856 4 Cl pz
111 0.041306 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012163D+00
MO Center= -1.7D+00, -4.4D-01, 5.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.476124 1 S py 12 0.456026 1 S pz
10 0.259843 1 S px 8 0.254650 1 S py
9 0.243907 1 S pz 7 0.138981 1 S px
14 0.037675 1 S py 15 0.035890 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.009677D+00
MO Center= -1.7D+00, -4.4D-01, 5.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.555065 1 S px 12 -0.427592 1 S pz
7 0.297120 1 S px 9 -0.228891 1 S pz
11 0.106492 1 S py 8 0.057008 1 S py
13 0.043466 1 S px 15 -0.033081 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.006116D+00
MO Center= -1.7D+00, -4.4D-01, 5.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.514264 1 S py 10 -0.355969 1 S px
12 -0.334052 1 S pz 8 0.275509 1 S py
7 -0.190705 1 S px 9 -0.178972 1 S pz
14 0.038403 1 S py 13 -0.026705 1 S px
Vector 17 Occ=2.000000D+00 E=-7.786433D-01
MO Center= 4.1D-01, 1.4D-01, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.376980 3 Cl s 68 0.345743 3 Cl s
102 0.328205 4 Cl s 103 0.302711 4 Cl s
49 -0.285646 2 C s 66 -0.256018 3 Cl s
41 0.228083 2 C s 101 -0.223391 4 Cl s
5 0.147964 1 S s 22 0.140687 1 S s
Vector 18 Occ=2.000000D+00 E=-7.120453D-01
MO Center= 7.6D-01, 8.3D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.458974 4 Cl s 67 0.421934 3 Cl s
103 -0.418455 4 Cl s 68 0.385721 3 Cl s
101 0.307770 4 Cl s 66 -0.282458 3 Cl s
100 0.153042 4 Cl s 65 -0.140557 3 Cl s
99 -0.077749 4 Cl s 64 0.071356 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.494214D-01
MO Center= -1.1D+00, -3.4D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.557310 1 S s 6 0.361432 1 S s
4 -0.319907 1 S s 67 -0.188562 3 Cl s
68 -0.177837 3 Cl s 3 -0.173340 1 S s
102 -0.173993 4 Cl s 103 -0.163502 4 Cl s
49 -0.151606 2 C s 66 0.125003 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.660258D-01
MO Center= -1.6D-01, 1.7D-02, -6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.386120 2 C s 45 0.346575 2 C s
49 -0.227153 2 C s 103 -0.218921 4 Cl s
5 -0.205091 1 S s 102 -0.199237 4 Cl s
68 -0.197057 3 Cl s 67 -0.172789 3 Cl s
6 -0.153428 1 S s 37 -0.137504 2 C s
Vector 21 Occ=2.000000D+00 E=-3.218487D-01
MO Center= -7.1D-01, -1.6D-01, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.258400 1 S pz 80 -0.207598 3 Cl pz
134 -0.182290 5 H s 6 0.174305 1 S s
17 0.164700 1 S py 5 0.145790 1 S s
15 0.143346 1 S pz 68 0.137234 3 Cl s
71 0.135515 3 Cl pz 78 0.122593 3 Cl px
Vector 22 Occ=2.000000D+00 E=-2.832726D-01
MO Center= 2.7D-01, 6.6D-02, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.252329 4 Cl pz 78 0.241427 3 Cl px
106 0.164719 4 Cl pz 17 -0.158107 1 S py
44 0.156765 2 C pz 113 -0.154718 4 Cl px
114 0.152247 4 Cl py 69 -0.151398 3 Cl px
42 0.139354 2 C px 103 -0.139704 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.612984D-01
MO Center= -1.8D-01, 3.3D-02, -3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.292132 3 Cl py 49 0.278887 2 C s
6 -0.228063 1 S s 16 0.225342 1 S px
70 0.181596 3 Cl py 82 -0.176464 3 Cl py
22 -0.173463 1 S s 113 -0.172430 4 Cl px
5 -0.156229 1 S s 76 -0.135106 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.443131D-01
MO Center= 2.4D-01, 2.0D-02, 7.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.277463 4 Cl py 80 0.253793 3 Cl pz
105 0.171805 4 Cl py 117 -0.169673 4 Cl py
18 0.166061 1 S pz 71 -0.160605 3 Cl pz
6 0.154185 1 S s 83 0.150538 3 Cl pz
49 0.144782 2 C s 113 0.140170 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.009328D-01
MO Center= 4.9D-01, -3.2D-02, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.312369 3 Cl py 113 -0.307203 4 Cl px
114 -0.253243 4 Cl py 82 0.218721 3 Cl py
116 -0.213127 4 Cl px 70 -0.190730 3 Cl py
104 0.190940 4 Cl px 17 -0.184908 1 S py
117 -0.176664 4 Cl py 105 0.155331 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.848822D-01
MO Center= 1.7D-02, 6.4D-04, -5.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.359667 3 Cl px 81 0.257119 3 Cl px
69 -0.221301 3 Cl px 79 0.215842 3 Cl py
16 0.195672 1 S px 18 -0.182963 1 S pz
114 -0.171421 4 Cl py 75 0.167900 3 Cl px
82 0.164644 3 Cl py 6 -0.136225 1 S s
Vector 27 Occ=2.000000D+00 E=-1.740139D-01
MO Center= 7.5D-01, 6.9D-02, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.378303 4 Cl pz 80 0.295144 3 Cl pz
118 0.273371 4 Cl pz 78 0.244672 3 Cl px
106 -0.230603 4 Cl pz 83 0.216189 3 Cl pz
81 0.193488 3 Cl px 71 -0.178975 3 Cl pz
112 0.174014 4 Cl pz 113 -0.159800 4 Cl px
Vector 28 Occ=2.000000D+00 E=-1.382110D-01
MO Center= -9.8D-01, -2.5D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.343803 1 S px 17 -0.273228 1 S py
19 0.217170 1 S px 18 0.214440 1 S pz
113 0.204638 4 Cl px 114 0.198011 4 Cl py
20 -0.191337 1 S py 49 0.177075 2 C s
13 0.166625 1 S px 116 0.165029 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.433802D-02
MO Center= -2.7D-01, 3.8D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.608250 2 C s 45 0.396437 2 C s
22 -0.286823 1 S s 47 0.284773 2 C py
41 0.263454 2 C s 17 -0.256586 1 S py
43 0.250450 2 C py 114 -0.204079 4 Cl py
20 -0.193249 1 S py 79 -0.176330 3 Cl py
Vector 30 Occ=0.000000D+00 E= 1.273201D-01
MO Center= -2.3D+00, -1.8D+00, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.731424 1 S s 136 -4.689173 5 H s
49 -4.415264 2 C s 84 2.041188 3 Cl s
25 -1.572220 1 S pz 23 1.520731 1 S px
51 1.041814 2 C py 52 0.758755 2 C pz
85 -0.588617 3 Cl px 87 0.493406 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.577459D-01
MO Center= -7.0D-01, 4.9D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.846644 2 C s 22 -4.445809 1 S s
84 -4.157229 3 Cl s 51 -2.668423 2 C py
119 -2.285494 4 Cl s 87 -1.499566 3 Cl pz
23 -1.414566 1 S px 24 -1.073117 1 S py
52 -0.984842 2 C pz 85 0.913888 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.599120D-01
MO Center= -9.7D-01, -7.5D-01, -1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.047249 3 Cl s 49 -3.541479 2 C s
23 -1.893705 1 S px 87 1.800868 3 Cl pz
136 -1.781659 5 H s 50 -1.588735 2 C px
119 1.578743 4 Cl s 24 -1.424156 1 S py
85 -1.193570 3 Cl px 52 1.043561 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.665469D-01
MO Center= 8.0D-01, -3.7D-01, 2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.385637 1 S s 49 -1.970586 2 C s
119 -1.727989 4 Cl s 84 1.509872 3 Cl s
122 1.439336 4 Cl pz 50 1.299247 2 C px
136 -1.230486 5 H s 120 1.145928 4 Cl px
52 0.962483 2 C pz 51 0.838641 2 C py
Vector 34 Occ=0.000000D+00 E= 1.757799D-01
MO Center= -8.7D-01, 1.6D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.926554 2 C s 22 -4.920467 1 S s
119 -4.239988 4 Cl s 51 -2.352848 2 C py
136 1.759913 5 H s 122 1.387327 4 Cl pz
120 1.239053 4 Cl px 84 -1.163422 3 Cl s
52 1.081949 2 C pz 24 -0.910194 1 S py
Vector 35 Occ=0.000000D+00 E= 1.873435D-01
MO Center= -1.5D+00, -9.9D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.769828 4 Cl s 25 1.760152 1 S pz
52 -1.568639 2 C pz 24 -1.486455 1 S py
50 -0.884987 2 C px 20 0.765137 1 S py
21 -0.756215 1 S pz 122 -0.714582 4 Cl pz
22 -0.697447 1 S s 84 -0.660583 3 Cl s
Vector 36 Occ=0.000000D+00 E= 2.005526D-01
MO Center= -7.2D-01, 2.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.933601 2 C s 22 -7.423953 1 S s
84 -4.591544 3 Cl s 119 -3.976547 4 Cl s
136 3.867696 5 H s 51 -3.588142 2 C py
25 2.790641 1 S pz 24 1.751538 1 S py
50 1.273575 2 C px 87 -1.216783 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.185780D-01
MO Center= 5.1D-01, -6.1D-02, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.485282 2 C s 22 -3.697629 1 S s
119 -2.526675 4 Cl s 84 -2.335477 3 Cl s
51 -2.250663 2 C py 23 -1.797318 1 S px
85 1.240008 3 Cl px 120 1.089583 4 Cl px
87 -0.700126 3 Cl pz 135 0.630964 5 H s
Vector 38 Occ=0.000000D+00 E= 2.246119D-01
MO Center= 6.4D-01, -1.5D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.401459 2 C s 22 2.353801 1 S s
121 -1.429215 4 Cl py 51 1.246929 2 C py
86 -0.961531 3 Cl py 119 0.925936 4 Cl s
136 -0.791740 5 H s 117 0.783659 4 Cl py
24 0.657568 1 S py 25 -0.559590 1 S pz
Vector 39 Occ=0.000000D+00 E= 2.294482D-01
MO Center= 2.7D-01, 3.0D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.876278 2 C s 136 -1.599788 5 H s
87 -1.346739 3 Cl pz 121 -1.209220 4 Cl py
23 -1.076524 1 S px 84 -1.045298 3 Cl s
86 0.965107 3 Cl py 51 -0.916970 2 C py
24 -0.903649 1 S py 135 0.801469 5 H s
Vector 40 Occ=0.000000D+00 E= 2.432353D-01
MO Center= -5.9D-01, 3.7D-01, 8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.640552 2 C s 84 -4.906616 3 Cl s
119 -3.233177 4 Cl s 51 -2.834766 2 C py
22 -2.698024 1 S s 50 2.291676 2 C px
122 2.112337 4 Cl pz 23 -1.886351 1 S px
52 -1.794122 2 C pz 45 -1.040799 2 C s
Vector 41 Occ=0.000000D+00 E= 2.506184D-01
MO Center= -9.8D-02, 4.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.646574 1 S s 136 -6.323042 5 H s
49 -6.009745 2 C s 25 -3.362565 1 S pz
84 3.261577 3 Cl s 51 3.145765 2 C py
119 2.023945 4 Cl s 24 -1.888394 1 S py
86 -1.709986 3 Cl py 120 -1.530787 4 Cl px
Vector 42 Occ=0.000000D+00 E= 2.529241D-01
MO Center= 7.4D-01, 3.7D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.095620 1 S s 85 -1.809608 3 Cl px
50 1.744340 2 C px 49 -1.677183 2 C s
120 1.149211 4 Cl px 51 1.110659 2 C py
122 -1.080969 4 Cl pz 136 -0.970622 5 H s
86 -0.872762 3 Cl py 25 0.752413 1 S pz
Vector 43 Occ=0.000000D+00 E= 2.546601D-01
MO Center= 5.4D-01, 6.4D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.522743 2 C px 136 2.340532 5 H s
119 -2.002468 4 Cl s 49 -1.581658 2 C s
24 1.304877 1 S py 22 1.276417 1 S s
84 -1.033511 3 Cl s 87 0.941547 3 Cl pz
83 -0.777991 3 Cl pz 121 -0.752505 4 Cl py
Vector 44 Occ=0.000000D+00 E= 2.711044D-01
MO Center= -9.6D-01, -3.7D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -9.014491 2 C s 22 8.410991 1 S s
119 2.764568 4 Cl s 136 -2.612203 5 H s
23 2.320396 1 S px 52 -2.166930 2 C pz
6 -1.298889 1 S s 121 1.300922 4 Cl py
51 1.088061 2 C py 50 0.794444 2 C px
Vector 45 Occ=0.000000D+00 E= 2.823754D-01
MO Center= -6.0D-01, 6.8D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.048200 1 S s 119 -5.296360 4 Cl s
52 4.501295 2 C pz 50 3.875470 2 C px
136 -1.695315 5 H s 23 1.563043 1 S px
24 1.474897 1 S py 25 -1.420211 1 S pz
85 -1.282822 3 Cl px 121 -1.181280 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.883139D-01
MO Center= -3.2D-01, 3.4D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.494607 3 Cl s 49 6.155371 2 C s
50 4.367100 2 C px 52 -3.372797 2 C pz
119 -2.159418 4 Cl s 24 1.991539 1 S py
136 1.980024 5 H s 25 1.681853 1 S pz
87 -1.377558 3 Cl pz 86 -1.277311 3 Cl py
Vector 47 Occ=0.000000D+00 E= 3.006472D-01
MO Center= -4.4D-01, -9.6D-02, 6.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.622551 2 C s 119 -3.324504 4 Cl s
22 -3.005944 1 S s 135 2.149559 5 H s
121 -1.581136 4 Cl py 21 1.428049 1 S pz
52 1.357801 2 C pz 84 1.126763 3 Cl s
122 1.098477 4 Cl pz 50 1.032521 2 C px
Vector 48 Occ=0.000000D+00 E= 3.257085D-01
MO Center= 5.6D-01, 1.4D-03, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.701893 2 C s 84 -9.122524 3 Cl s
119 -8.063335 4 Cl s 22 5.259144 1 S s
50 4.337152 2 C px 87 -2.798918 3 Cl pz
122 2.001842 4 Cl pz 120 1.780500 4 Cl px
51 -1.646706 2 C py 85 1.619513 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.609411D-01
MO Center= 4.9D-02, 1.9D-01, -2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.744680 2 C s 119 -13.728298 4 Cl s
51 -5.231290 2 C py 22 -4.052337 1 S s
122 3.161308 4 Cl pz 52 3.030373 2 C pz
120 2.503227 4 Cl px 135 -1.790260 5 H s
50 1.451768 2 C px 121 -1.078464 4 Cl py
Vector 50 Occ=0.000000D+00 E= 3.799675D-01
MO Center= -4.8D-01, 6.8D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 32.394839 2 C s 22 -15.993779 1 S s
84 -15.501885 3 Cl s 51 -7.475885 2 C py
119 -4.586819 4 Cl s 52 -4.342845 2 C pz
136 3.586622 5 H s 87 -3.468368 3 Cl pz
23 -2.890480 1 S px 85 2.306212 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.753431D-01
MO Center= -2.0D+00, -5.3D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.443189 2 C s 22 -5.721956 1 S s
84 -4.124853 3 Cl s 25 2.627226 1 S pz
21 -2.216309 1 S pz 23 -1.964732 1 S px
51 -1.943897 2 C py 136 1.881510 5 H s
52 -1.491130 2 C pz 19 1.093515 1 S px
Vector 52 Occ=0.000000D+00 E= 4.888470D-01
MO Center= -1.8D+00, -6.5D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.635401 1 S s 49 -4.441648 2 C s
19 2.528343 1 S px 84 2.217963 3 Cl s
136 -2.020217 5 H s 20 1.851026 1 S py
25 -1.480913 1 S pz 50 1.330752 2 C px
51 1.299992 2 C py 52 1.173222 2 C pz
Vector 53 Occ=0.000000D+00 E= 4.956801D-01
MO Center= -1.7D+00, -5.1D-01, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.531376 2 C s 20 -2.049086 1 S py
24 1.262829 1 S py 19 1.175847 1 S px
21 1.089764 1 S pz 23 -1.063340 1 S px
22 -1.005460 1 S s 119 -0.941056 4 Cl s
17 0.748899 1 S py 84 -0.752002 3 Cl s
Vector 54 Occ=0.000000D+00 E= 5.313914D-01
MO Center= -5.0D-01, -2.3D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.601153 4 Cl s 49 -1.894991 2 C s
135 1.001458 5 H s 122 -0.846464 4 Cl pz
50 -0.741095 2 C px 51 0.724142 2 C py
22 -0.651902 1 S s 120 -0.596049 4 Cl px
52 -0.560447 2 C pz 87 -0.525730 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.510289D-01
MO Center= -7.9D-01, -3.0D-01, 8.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.541053 2 C s 22 -2.087869 1 S s
119 -1.861515 4 Cl s 21 1.000455 1 S pz
135 0.969286 5 H s 23 -0.764950 1 S px
51 -0.755748 2 C py 83 -0.750189 3 Cl pz
120 0.578285 4 Cl px 122 0.578272 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.823261D-01
MO Center= -2.6D-01, -3.5D-01, -2.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.610985 5 H s 21 1.372750 1 S pz
119 1.315924 4 Cl s 20 1.304459 1 S py
136 -1.009917 5 H s 45 0.986382 2 C s
81 0.940984 3 Cl px 83 -0.852171 3 Cl pz
116 0.827511 4 Cl px 118 0.792768 4 Cl pz
Vector 57 Occ=0.000000D+00 E= 5.914166D-01
MO Center= -1.7D-01, -6.8D-02, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.839491 2 C s 119 -3.860155 4 Cl s
51 -1.330909 2 C py 50 1.269306 2 C px
52 1.271843 2 C pz 135 -1.268464 5 H s
118 1.221635 4 Cl pz 83 1.033675 3 Cl pz
87 -0.811626 3 Cl pz 84 -0.774080 3 Cl s
Vector 58 Occ=0.000000D+00 E= 5.986177D-01
MO Center= 3.7D-01, -1.1D-01, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.195733 5 H s 118 1.160187 4 Cl pz
45 1.104497 2 C s 49 -1.035663 2 C s
116 0.967636 4 Cl px 21 -0.876151 1 S pz
84 0.825089 3 Cl s 117 -0.695017 4 Cl py
19 -0.651721 1 S px 136 0.642171 5 H s
Vector 59 Occ=0.000000D+00 E= 6.066689D-01
MO Center= -1.7D-01, -9.1D-02, -6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.577600 2 C s 84 -4.361487 3 Cl s
119 -3.805981 4 Cl s 22 -3.378967 1 S s
51 -2.762324 2 C py 136 2.290478 5 H s
135 -2.190234 5 H s 20 -1.528462 1 S py
83 -1.515825 3 Cl pz 21 -1.428823 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.381163D-01
MO Center= 6.8D-01, 1.6D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.114788 4 Cl py 50 -1.022369 2 C px
118 1.018457 4 Cl pz 46 0.993588 2 C px
49 -0.947566 2 C s 84 0.909866 3 Cl s
122 -0.640741 4 Cl pz 114 -0.628626 4 Cl py
82 0.593833 3 Cl py 121 -0.585550 4 Cl py
Vector 61 Occ=0.000000D+00 E= 6.446917D-01
MO Center= 9.2D-01, -4.5D-02, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.558668 1 S s 136 -1.768314 5 H s
49 -1.554149 2 C s 83 1.346948 3 Cl pz
81 1.205603 3 Cl px 117 1.207397 4 Cl py
85 -1.107391 3 Cl px 46 -0.982552 2 C px
121 -0.955298 4 Cl py 50 0.947695 2 C px
Vector 62 Occ=0.000000D+00 E= 6.541286D-01
MO Center= 7.4D-01, 9.2D-02, 6.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.505507 2 C s 84 -2.067976 3 Cl s
22 -2.044190 1 S s 119 -1.873627 4 Cl s
51 -1.574105 2 C py 116 1.153044 4 Cl px
122 1.090987 4 Cl pz 85 1.048427 3 Cl px
118 -0.957399 4 Cl pz 82 -0.895578 3 Cl py
Vector 63 Occ=0.000000D+00 E= 6.567184D-01
MO Center= 7.4D-01, 9.5D-02, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.771642 2 C s 119 -1.856000 4 Cl s
51 -1.364526 2 C py 120 1.350298 4 Cl px
82 -1.280521 3 Cl py 116 -1.251920 4 Cl px
22 -1.127708 1 S s 86 0.993461 3 Cl py
84 -0.908578 3 Cl s 81 0.787404 3 Cl px
Vector 64 Occ=0.000000D+00 E= 6.654221D-01
MO Center= 4.4D-01, 8.3D-02, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.417731 2 C s 22 -1.759725 1 S s
84 -1.671721 3 Cl s 136 1.563760 5 H s
45 1.317199 2 C s 119 -1.191027 4 Cl s
82 -1.124612 3 Cl py 83 -0.861104 3 Cl pz
19 -0.758172 1 S px 86 0.755955 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.737157D-01
MO Center= 2.9D-01, 2.2D-02, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.505370 2 C s 119 -1.894233 4 Cl s
84 -1.246563 3 Cl s 46 1.152330 2 C px
51 -1.054773 2 C py 81 0.986855 3 Cl px
135 -0.917277 5 H s 117 -0.897658 4 Cl py
116 0.632075 4 Cl px 22 -0.519841 1 S s
Vector 66 Occ=0.000000D+00 E= 6.925263D-01
MO Center= 3.3D-01, 1.2D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.169584 1 S s 48 1.717902 2 C pz
119 -1.600359 4 Cl s 83 0.808305 3 Cl pz
136 -0.772263 5 H s 116 0.733099 4 Cl px
117 -0.722015 4 Cl py 52 -0.659303 2 C pz
49 0.654829 2 C s 135 -0.609571 5 H s
Vector 67 Occ=0.000000D+00 E= 7.211143D-01
MO Center= 2.3D-01, -5.2D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.182791 2 C s 22 -3.025752 1 S s
119 -2.779424 4 Cl s 84 -2.190971 3 Cl s
136 2.017272 5 H s 135 -1.784387 5 H s
51 -1.611202 2 C py 20 -1.316820 1 S py
21 -1.202485 1 S pz 25 1.121963 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.385228D-01
MO Center= 4.5D-01, 3.1D-02, -4.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.743786 1 S s 84 1.240652 3 Cl s
49 -1.111283 2 C s 48 0.972811 2 C pz
119 -0.940924 4 Cl s 136 -0.918894 5 H s
21 0.634069 1 S pz 83 0.496427 3 Cl pz
97 0.494226 3 Cl d 2 25 -0.452082 1 S pz
Vector 69 Occ=0.000000D+00 E= 7.484232D-01
MO Center= 2.8D-01, 4.0D-02, -3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.251346 4 Cl s 49 3.100935 2 C s
22 2.019956 1 S s 84 -1.245903 3 Cl s
50 1.056679 2 C px 48 0.895063 2 C pz
6 -0.854785 1 S s 136 -0.834691 5 H s
118 0.785526 4 Cl pz 51 -0.748531 2 C py
Vector 70 Occ=0.000000D+00 E= 7.630348D-01
MO Center= 2.9D-01, 7.2D-02, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.317675 3 Cl s 22 -1.736664 1 S s
49 -1.236709 2 C s 48 0.929833 2 C pz
46 -0.893253 2 C px 136 0.806532 5 H s
19 -0.792849 1 S px 83 0.694926 3 Cl pz
81 -0.684175 3 Cl px 135 -0.619342 5 H s
Vector 71 Occ=0.000000D+00 E= 8.000665D-01
MO Center= -8.5D-01, -1.3D-01, -8.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.377103 3 Cl s 49 -2.589919 2 C s
6 2.322331 1 S s 135 -1.293374 5 H s
22 -1.257055 1 S s 50 -1.094198 2 C px
48 0.944641 2 C pz 5 -0.929423 1 S s
46 0.835106 2 C px 87 0.838156 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.612390D-01
MO Center= -1.1D-01, -5.9D-02, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.669658 1 S s 84 1.373518 3 Cl s
49 -1.253102 2 C s 48 1.092799 2 C pz
83 0.875573 3 Cl pz 119 -0.815677 4 Cl s
136 -0.771289 5 H s 21 -0.738603 1 S pz
6 -0.688816 1 S s 85 -0.660982 3 Cl px
Vector 73 Occ=0.000000D+00 E= 8.820470D-01
MO Center= -2.7D-01, 6.5D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.031995 2 C s 119 -4.325349 4 Cl s
22 -4.107154 1 S s 84 -3.749901 3 Cl s
51 -1.767619 2 C py 47 -1.540984 2 C py
46 1.458954 2 C px 136 0.986862 5 H s
122 0.853367 4 Cl pz 23 -0.780675 1 S px
Vector 74 Occ=0.000000D+00 E= 8.875263D-01
MO Center= 5.4D-01, 9.9D-02, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.980065 2 C s 84 -2.342447 3 Cl s
22 -1.216339 1 S s 48 -0.818386 2 C pz
116 -0.777414 4 Cl px 81 0.765299 3 Cl px
82 -0.652210 3 Cl py 51 -0.638406 2 C py
136 0.634641 5 H s 87 -0.614363 3 Cl pz
Vector 75 Occ=0.000000D+00 E= 9.107134D-01
MO Center= -7.5D-02, 4.2D-01, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.255682 2 C s 22 -4.504367 1 S s
84 -4.526246 3 Cl s 119 -2.330515 4 Cl s
51 -2.076098 2 C py 6 -1.895759 1 S s
47 -1.508938 2 C py 46 -1.357870 2 C px
87 -1.221864 3 Cl pz 23 -1.162431 1 S px
Vector 76 Occ=0.000000D+00 E= 9.507374D-01
MO Center= -1.3D+00, -3.7D-01, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.740680 2 C s 119 -2.648673 4 Cl s
22 1.589552 1 S s 6 -1.493822 1 S s
134 1.368851 5 H s 50 1.030064 2 C px
25 -1.023723 1 S pz 135 -0.976489 5 H s
46 -0.896335 2 C px 52 0.884931 2 C pz
Vector 77 Occ=0.000000D+00 E= 9.574238D-01
MO Center= 3.3D-01, 2.7D-01, -5.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.791669 2 C s 84 -4.033133 3 Cl s
119 -3.710788 4 Cl s 6 -2.324287 1 S s
50 2.198644 2 C px 46 -1.708291 2 C px
45 1.251554 2 C s 51 -1.238812 2 C py
24 1.029289 1 S py 20 -0.928933 1 S py
Vector 78 Occ=0.000000D+00 E= 9.781289D-01
MO Center= 3.4D-02, 3.1D-01, -7.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.834551 3 Cl s 52 2.522863 2 C pz
119 -2.370134 4 Cl s 22 1.924381 1 S s
49 -1.800570 2 C s 48 -1.542809 2 C pz
68 -1.293661 3 Cl s 136 -1.289900 5 H s
103 1.017415 4 Cl s 25 -0.915670 1 S pz
Vector 79 Occ=0.000000D+00 E= 1.030485D+00
MO Center= -1.2D+00, -3.9D-02, -4.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.522827 2 C s 84 -5.836497 3 Cl s
22 -5.316663 1 S s 6 -4.595899 1 S s
119 -4.459150 4 Cl s 51 -4.176622 2 C py
5 2.041052 1 S s 19 -1.763551 1 S px
134 1.190698 5 H s 52 -1.182704 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.056218D+00
MO Center= -1.4D+00, -7.1D-01, -5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.162686 2 C s 119 -3.542749 4 Cl s
84 -2.822348 3 Cl s 22 -2.475110 1 S s
51 -2.192162 2 C py 6 -2.011633 1 S s
141 0.966624 5 H py 5 0.745154 1 S s
87 -0.671825 3 Cl pz 122 0.664718 4 Cl pz
Vector 81 Occ=0.000000D+00 E= 1.090345D+00
MO Center= -1.1D+00, -4.9D-01, -7.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.805518 3 Cl s 6 1.874883 1 S s
119 -1.725090 4 Cl s 135 -1.252488 5 H s
19 1.182761 1 S px 52 1.181853 2 C pz
45 -1.138539 2 C s 140 -0.962295 5 H px
5 -0.850794 1 S s 87 0.809869 3 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.186087D+00
MO Center= -1.4D-01, 7.3D-02, 5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.349082 2 C s 22 -5.319254 1 S s
45 -3.393135 2 C s 6 2.160605 1 S s
23 -1.843994 1 S px 51 -1.715123 2 C py
41 1.670200 2 C s 102 1.179829 4 Cl s
47 1.106945 2 C py 84 -1.080291 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.258927D+00
MO Center= -5.0D-02, 2.7D-01, 8.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.941511 2 C s 22 -2.085392 1 S s
84 -1.457175 3 Cl s 47 -1.229653 2 C py
103 -0.861000 4 Cl s 51 -0.749560 2 C py
60 -0.726319 2 C d 0 62 -0.721844 2 C d 2
102 0.550412 4 Cl s 23 -0.456847 1 S px
Vector 84 Occ=0.000000D+00 E= 1.276585D+00
MO Center= -2.1D-02, 4.3D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.751174 2 C s 84 -0.836588 3 Cl s
62 -0.759254 2 C d 2 60 0.693370 2 C d 0
119 -0.593857 4 Cl s 59 -0.584755 2 C d -1
45 -0.485027 2 C s 6 0.448856 1 S s
116 0.426771 4 Cl px 50 0.414878 2 C px
Vector 85 Occ=0.000000D+00 E= 1.289273D+00
MO Center= -4.8D-02, 2.5D-01, -9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.471624 2 C s 84 -2.200831 3 Cl s
102 1.019469 4 Cl s 68 0.972427 3 Cl s
103 -0.920233 4 Cl s 22 -0.882029 1 S s
67 -0.855033 3 Cl s 87 -0.854207 3 Cl pz
59 0.769241 2 C d -1 119 0.704985 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.331461D+00
MO Center= 1.0D-01, 7.8D-02, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.041804 3 Cl s 119 -1.869934 4 Cl s
68 -1.721283 3 Cl s 67 1.572420 3 Cl s
103 1.576178 4 Cl s 102 -1.270482 4 Cl s
52 0.866941 2 C pz 87 0.773154 3 Cl pz
122 0.715230 4 Cl pz 81 0.668684 3 Cl px
Vector 87 Occ=0.000000D+00 E= 1.433458D+00
MO Center= 5.4D-02, 2.4D-01, 5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.960185 2 C s 6 -3.631891 1 S s
103 -2.450672 4 Cl s 47 -2.386878 2 C py
68 -2.180810 3 Cl s 41 -1.846750 2 C s
19 -1.383440 1 S px 102 1.379002 4 Cl s
67 1.234112 3 Cl s 16 -1.217195 1 S px
Vector 88 Occ=0.000000D+00 E= 1.511382D+00
MO Center= -5.6D-01, -1.9D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.513436 1 S s 46 2.797802 2 C px
103 -2.268522 4 Cl s 68 -2.137171 3 Cl s
45 1.907389 2 C s 135 -1.830562 5 H s
142 -1.712283 5 H pz 134 -1.700921 5 H s
18 -1.630938 1 S pz 22 -1.593053 1 S s
Vector 89 Occ=0.000000D+00 E= 1.536142D+00
MO Center= -1.3D-01, 3.0D-01, -3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.803761 3 Cl s 48 3.344307 2 C pz
103 -1.817581 4 Cl s 84 -1.803696 3 Cl s
61 -1.405932 2 C d 1 67 -1.370050 3 Cl s
83 1.364028 3 Cl pz 52 -1.188623 2 C pz
135 -1.167684 5 H s 134 -1.120885 5 H s
Vector 90 Occ=0.000000D+00 E= 1.542479D+00
MO Center= -5.5D-01, -1.4D-01, -9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.319991 4 Cl s 46 -2.427707 2 C px
119 -2.119090 4 Cl s 134 -1.808228 5 H s
135 -1.811182 5 H s 142 -1.714807 5 H pz
18 -1.656885 1 S pz 48 -1.582278 2 C pz
17 -1.386357 1 S py 102 -1.217977 4 Cl s
Vector 91 Occ=0.000000D+00 E= 1.900414D+00
MO Center= -1.7D+00, -4.2D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.735745 2 C s 17 1.632004 1 S py
14 -1.407300 1 S py 20 -1.028176 1 S py
16 -0.942527 1 S px 18 -0.841800 1 S pz
13 0.814231 1 S px 15 0.787425 1 S pz
22 -0.722122 1 S s 21 0.602475 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.990864D+00
MO Center= -1.7D+00, -3.7D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.945791 2 C s 18 3.085841 1 S pz
84 -2.044328 3 Cl s 6 -1.940906 1 S s
134 1.853496 5 H s 22 -1.835225 1 S s
15 -1.706846 1 S pz 119 -1.493192 4 Cl s
17 1.341895 1 S py 51 -1.302895 2 C py
Vector 93 Occ=0.000000D+00 E= 2.117350D+00
MO Center= -1.6D+00, -3.3D-01, 6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.669140 1 S px 6 2.553283 1 S s
45 -2.137926 2 C s 22 -1.915396 1 S s
17 1.774874 1 S py 13 -1.566648 1 S px
46 1.515202 2 C px 47 1.298941 2 C py
50 -1.086051 2 C px 14 -0.968719 1 S py
Vector 94 Occ=0.000000D+00 E= 2.382229D+00
MO Center= -1.5D+00, -3.7D-01, 8.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.112601 2 C s 28 -0.850628 1 S d 0
119 -0.783356 4 Cl s 33 0.670771 1 S d 0
26 -0.499638 1 S d -2 31 0.340145 1 S d -2
84 -0.325674 3 Cl s 76 0.322032 3 Cl py
79 -0.322956 3 Cl py 111 0.310016 4 Cl py
Vector 95 Occ=0.000000D+00 E= 2.398913D+00
MO Center= -1.6D+00, -3.9D-01, 9.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.940150 1 S d -1 32 -0.869058 1 S d -1
6 -0.821544 1 S s 134 0.804133 5 H s
49 0.588739 2 C s 22 -0.431726 1 S s
21 0.405896 1 S pz 29 0.361791 1 S d 1
33 -0.331156 1 S d 0 34 -0.309377 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.424824D+00
MO Center= -1.1D+00, -3.3D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.602399 2 C s 30 0.781689 1 S d 2
22 -0.654765 1 S s 84 -0.654189 3 Cl s
35 -0.585040 1 S d 2 114 -0.574512 4 Cl py
111 0.569880 4 Cl py 110 0.476389 4 Cl px
113 -0.446856 4 Cl px 27 0.417648 1 S d -1
Vector 97 Occ=0.000000D+00 E= 2.468396D+00
MO Center= 7.8D-01, 7.4D-02, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.109780 3 Cl py 76 1.043422 3 Cl py
115 0.965162 4 Cl pz 112 -0.905456 4 Cl pz
78 0.811223 3 Cl px 80 0.781532 3 Cl pz
114 0.784962 4 Cl py 75 -0.766456 3 Cl px
111 -0.742445 4 Cl py 77 -0.727436 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.476059D+00
MO Center= 1.5D-01, 5.4D-02, -9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.293704 3 Cl py 76 1.210831 3 Cl py
78 -1.089697 3 Cl px 75 1.029272 3 Cl px
82 0.771931 3 Cl py 81 0.711816 3 Cl px
136 -0.529861 5 H s 70 -0.480233 3 Cl py
22 0.474508 1 S s 29 0.454840 1 S d 1
Vector 99 Occ=0.000000D+00 E= 2.497976D+00
MO Center= 4.0D-01, -1.2D-01, 8.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.594915 4 Cl py 111 1.454807 4 Cl py
117 0.855562 4 Cl py 49 -0.639211 2 C s
6 0.589956 1 S s 105 -0.572913 4 Cl py
113 -0.563151 4 Cl px 110 0.534809 4 Cl px
115 0.527995 4 Cl pz 84 0.506704 3 Cl s
Vector 100 Occ=0.000000D+00 E= 2.511774D+00
MO Center= 6.6D-01, -5.2D-02, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.776172 2 C s 113 -1.205766 4 Cl px
110 1.114696 4 Cl px 78 -1.050112 3 Cl px
75 0.952369 3 Cl px 115 0.831138 4 Cl pz
22 -0.813778 1 S s 112 -0.778512 4 Cl pz
84 -0.771529 3 Cl s 79 0.763731 3 Cl py
Vector 101 Occ=0.000000D+00 E= 2.527648D+00
MO Center= -4.4D-01, -1.4D-01, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.024105 2 C s 22 -1.455626 1 S s
84 -1.307165 3 Cl s 80 1.102273 3 Cl pz
77 -0.963636 3 Cl pz 79 0.655510 3 Cl py
83 -0.634669 3 Cl pz 6 -0.629257 1 S s
34 -0.592299 1 S d 1 136 0.588155 5 H s
Vector 102 Occ=0.000000D+00 E= 2.569304D+00
MO Center= -3.1D-01, -8.0D-02, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.148238 2 C s 134 -1.118442 5 H s
46 -1.086337 2 C px 6 -0.945437 1 S s
17 -0.912025 1 S py 31 -0.867642 1 S d -2
16 -0.848508 1 S px 26 0.681598 1 S d -2
84 -0.640601 3 Cl s 50 0.615515 2 C px
Vector 103 Occ=0.000000D+00 E= 2.586190D+00
MO Center= 3.3D-01, -4.9D-02, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.473864 2 C s 119 -0.656683 4 Cl s
46 0.640513 2 C px 17 0.600861 1 S py
134 0.593986 5 H s 92 -0.548501 3 Cl d 2
45 -0.513571 2 C s 31 0.507382 1 S d -2
33 -0.476351 1 S d 0 113 0.439818 4 Cl px
Vector 104 Occ=0.000000D+00 E= 2.594970D+00
MO Center= 7.0D-01, -1.3D-02, 2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.112494 4 Cl px 115 1.007855 4 Cl pz
119 1.011247 4 Cl s 48 0.936746 2 C pz
110 -0.880198 4 Cl px 52 -0.816854 2 C pz
78 -0.787491 3 Cl px 112 -0.787771 4 Cl pz
103 -0.704238 4 Cl s 75 0.620120 3 Cl px
Vector 105 Occ=0.000000D+00 E= 2.615515D+00
MO Center= 6.3D-01, 1.7D-01, -8.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.975717 2 C s 84 -1.007232 3 Cl s
22 -0.838517 1 S s 80 0.809729 3 Cl pz
119 -0.784739 4 Cl s 77 -0.646535 3 Cl pz
136 0.599983 5 H s 51 -0.563596 2 C py
92 -0.524315 3 Cl d 2 46 -0.513199 2 C px
Vector 106 Occ=0.000000D+00 E= 2.622225D+00
MO Center= 7.8D-01, 2.2D-02, 8.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.234404 2 C s 119 -1.045219 4 Cl s
84 -1.026224 3 Cl s 22 -0.799987 1 S s
80 0.653430 3 Cl pz 51 -0.645283 2 C py
127 -0.630246 4 Cl d 2 115 -0.614580 4 Cl pz
136 0.560104 5 H s 77 -0.530443 3 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.635379D+00
MO Center= 3.8D-01, 1.2D-01, -9.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.019378 2 C pz 78 -0.779200 3 Cl px
80 0.690662 3 Cl pz 113 0.653950 4 Cl px
49 0.646292 2 C s 18 -0.607627 1 S pz
75 0.604823 3 Cl px 68 0.594503 3 Cl s
84 -0.586269 3 Cl s 22 -0.552148 1 S s
Vector 108 Occ=0.000000D+00 E= 2.669550D+00
MO Center= 2.4D-01, -8.3D-02, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.328938 5 H s 22 1.278992 1 S s
45 -1.047876 2 C s 119 -0.864557 4 Cl s
47 0.725538 2 C py 6 0.714369 1 S s
16 0.688185 1 S px 17 0.655327 1 S py
46 0.614016 2 C px 135 -0.590902 5 H s
Vector 109 Occ=0.000000D+00 E= 2.698800D+00
MO Center= 3.9D-01, 6.7D-03, -6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.227651 5 H s 6 -0.930670 1 S s
84 0.561899 3 Cl s 135 -0.537385 5 H s
89 0.506467 3 Cl d -1 119 -0.491000 4 Cl s
133 -0.486878 5 H s 88 -0.456504 3 Cl d -2
18 0.417356 1 S pz 45 0.412412 2 C s
Vector 110 Occ=0.000000D+00 E= 2.736130D+00
MO Center= 7.0D-01, 5.4D-02, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.424283 2 C s 22 -1.090562 1 S s
115 0.825687 4 Cl pz 46 0.782342 2 C px
80 -0.726154 3 Cl pz 112 -0.621826 4 Cl pz
77 0.540345 3 Cl pz 47 -0.509957 2 C py
50 -0.493384 2 C px 103 -0.478920 4 Cl s
Vector 111 Occ=0.000000D+00 E= 2.753187D+00
MO Center= 5.7D-01, -9.0D-02, 6.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.746709 2 C s 119 -1.094129 4 Cl s
84 -0.977532 3 Cl s 134 -0.768367 5 H s
22 -0.683014 1 S s 47 -0.565236 2 C py
127 0.538904 4 Cl d 2 51 -0.524649 2 C py
124 0.479887 4 Cl d -1 132 -0.453680 4 Cl d 2
Vector 112 Occ=0.000000D+00 E= 2.782220D+00
MO Center= 6.6D-01, 1.5D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.438357 2 C pz 68 0.724956 3 Cl s
103 -0.635273 4 Cl s 125 -0.592064 4 Cl d 0
80 0.586423 3 Cl pz 52 -0.577038 2 C pz
91 -0.499927 3 Cl d 1 130 0.479913 4 Cl d 0
96 0.476843 3 Cl d 1 115 0.461271 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.799509D+00
MO Center= 5.6D-01, 1.4D-02, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.714446 2 C s 84 -1.902422 3 Cl s
134 1.129920 5 H s 6 -1.121332 1 S s
22 -1.118808 1 S s 48 -0.879167 2 C pz
83 -0.682080 3 Cl pz 51 -0.646566 2 C py
118 -0.639673 4 Cl pz 103 0.535724 4 Cl s
Vector 114 Occ=0.000000D+00 E= 2.839262D+00
MO Center= -4.1D-01, -2.6D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.043526 5 H s 49 1.992920 2 C s
6 -1.945069 1 S s 119 -1.495731 4 Cl s
18 1.317408 1 S pz 133 -1.173445 5 H s
142 0.928781 5 H pz 46 -0.887157 2 C px
135 -0.885076 5 H s 68 0.836756 3 Cl s
Vector 115 Occ=0.000000D+00 E= 2.884188D+00
MO Center= -2.0D-02, 2.9D-01, 7.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.319892 2 C s 84 -2.521818 3 Cl s
45 2.366259 2 C s 119 -2.203535 4 Cl s
6 -1.910463 1 S s 22 -1.908605 1 S s
47 -1.823730 2 C py 103 -1.296926 4 Cl s
134 1.251467 5 H s 51 -1.237398 2 C py
Vector 116 Occ=0.000000D+00 E= 3.192275D+00
MO Center= -3.3D-01, 3.6D-01, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.229695 2 C s 6 -2.243098 1 S s
49 -1.579246 2 C s 16 -1.490837 1 S px
43 -1.496198 2 C py 22 1.218261 1 S s
39 1.045252 2 C py 103 -0.859796 4 Cl s
17 -0.821828 1 S py 42 -0.742506 2 C px
Vector 117 Occ=0.000000D+00 E= 3.334799D+00
MO Center= 1.8D-02, 4.6D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.880984 2 C s 42 -1.653376 2 C px
103 1.595756 4 Cl s 45 -1.532574 2 C s
115 -1.133870 4 Cl pz 38 1.107934 2 C px
68 0.956329 3 Cl s 80 0.868308 3 Cl pz
46 -0.809423 2 C px 84 -0.738673 3 Cl s
Vector 118 Occ=0.000000D+00 E= 3.383177D+00
MO Center= -7.6D-03, 4.9D-01, -1.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.783654 3 Cl s 44 1.635904 2 C pz
80 1.285858 3 Cl pz 40 -1.116153 2 C pz
103 -1.116624 4 Cl s 61 -1.027370 2 C d 1
48 0.988836 2 C pz 78 -0.853454 3 Cl px
134 -0.831698 5 H s 113 0.746004 4 Cl px
Vector 119 Occ=0.000000D+00 E= 3.596317D+00
MO Center= -1.8D-01, 6.3D-01, 6.0D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.139424 2 C d 2 62 -0.810688 2 C d 2
45 0.778101 2 C s 6 -0.590168 1 S s
47 -0.577947 2 C py 16 -0.478757 1 S px
103 -0.361572 4 Cl s 22 0.357554 1 S s
35 -0.308455 1 S d 2 113 0.301029 4 Cl px
Vector 120 Occ=0.000000D+00 E= 3.610336D+00
MO Center= -1.4D-01, 6.0D-01, 6.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.994624 2 C d 0 45 0.926204 2 C s
49 -0.820261 2 C s 103 -0.693736 4 Cl s
60 -0.591968 2 C d 0 115 0.592440 4 Cl pz
68 -0.510064 3 Cl s 80 -0.507909 3 Cl pz
58 -0.503211 2 C d -2 46 0.491511 2 C px
Vector 121 Occ=0.000000D+00 E= 3.630860D+00
MO Center= -1.5D-01, 6.1D-01, 8.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.993684 3 Cl s 59 -0.914871 2 C d -1
48 0.882175 2 C pz 54 0.832951 2 C d -1
56 -0.707264 2 C d 1 18 -0.673929 1 S pz
80 0.652100 3 Cl pz 6 0.641184 1 S s
45 -0.510104 2 C s 78 -0.503436 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.735055D+00
MO Center= -1.7D-01, 6.1D-01, 6.7D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.077232 2 C pz 68 0.908499 3 Cl s
56 0.798363 2 C d 1 61 -0.733287 2 C d 1
54 0.701384 2 C d -1 46 -0.634814 2 C px
59 -0.637985 2 C d -1 84 -0.620775 3 Cl s
6 -0.521268 1 S s 60 -0.457107 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.741979D+00
MO Center= -2.1D-01, 5.7D-01, 6.1D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.420295 2 C s 6 1.409715 1 S s
46 1.371804 2 C px 58 -1.078020 2 C d -2
53 1.034519 2 C d -2 84 0.817879 3 Cl s
119 0.763944 4 Cl s 103 -0.745515 4 Cl s
16 0.599755 1 S px 50 -0.516562 2 C px
Vector 124 Occ=0.000000D+00 E= 3.924301D+00
MO Center= -1.5D+00, -1.0D+00, -1.1D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.922673 2 C s 119 -1.003288 4 Cl s
138 -0.953223 5 H py 141 0.642789 5 H py
84 -0.622945 3 Cl s 139 0.580292 5 H pz
137 0.557795 5 H px 51 -0.452537 2 C py
22 -0.373565 1 S s 140 -0.372760 5 H px
Vector 125 Occ=0.000000D+00 E= 4.005950D+00
MO Center= -1.5D+00, -1.0D+00, -1.1D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.082730 1 S s 137 -0.934135 5 H px
142 -0.873344 5 H pz 139 0.844998 5 H pz
140 0.725052 5 H px 135 -0.660279 5 H s
22 -0.645875 1 S s 136 0.561635 5 H s
18 -0.477728 1 S pz 134 -0.403002 5 H s
Vector 126 Occ=0.000000D+00 E= 4.100014D+00
MO Center= -1.4D+00, -9.8D-01, -1.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.251372 5 H s 119 1.137423 4 Cl s
6 -1.009431 1 S s 142 0.934498 5 H pz
138 -0.818429 5 H py 141 0.821166 5 H py
139 -0.770456 5 H pz 49 -0.663434 2 C s
137 -0.608347 5 H px 18 0.545443 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.262768D+00
MO Center= -1.7D+00, -4.4D-01, 3.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.014727 1 S s 49 -2.947806 2 C s
3 -2.562068 1 S s 5 -1.905446 1 S s
84 1.295479 3 Cl s 6 1.177955 1 S s
119 1.030335 4 Cl s 51 0.801527 2 C py
2 0.456691 1 S s 134 0.427982 5 H s
Vector 128 Occ=0.000000D+00 E= 1.011269D+01
MO Center= 8.0D-01, 1.1D-01, -6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.630715 3 Cl s 65 -2.215372 3 Cl s
101 1.785093 4 Cl s 67 -1.700070 3 Cl s
68 1.512592 3 Cl s 100 -1.503828 4 Cl s
49 -1.376855 2 C s 22 1.302508 1 S s
102 -1.159139 4 Cl s 103 1.082591 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013327D+01
MO Center= 8.7D-01, -4.8D-05, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.631634 4 Cl s 100 -2.216114 4 Cl s
66 -1.787059 3 Cl s 102 -1.678623 4 Cl s
65 1.504626 3 Cl s 84 1.394155 3 Cl s
103 1.389308 4 Cl s 67 1.129663 3 Cl s
119 -1.049150 4 Cl s 49 -0.982871 2 C s
Vector 130 Occ=0.000000D+00 E= 1.768386D+01
MO Center= -1.7D+00, -4.4D-01, 5.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.064877 1 S py 8 -0.937988 1 S py
14 -0.735551 1 S py 10 -0.623402 1 S px
12 -0.610536 1 S pz 7 0.549151 1 S px
9 0.537752 1 S pz 49 0.537419 2 C s
17 0.471729 1 S py 13 0.429210 1 S px
Vector 131 Occ=0.000000D+00 E= 1.781295D+01
MO Center= -1.7D+00, -4.3D-01, 5.6D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.458308 2 C s 12 1.246562 1 S pz
9 -1.088352 1 S pz 15 -0.914840 1 S pz
18 0.841548 1 S pz 84 -0.598613 3 Cl s
22 -0.570245 1 S s 11 0.524589 1 S py
6 -0.466870 1 S s 8 -0.458104 1 S py
Vector 132 Occ=0.000000D+00 E= 1.793976D+01
MO Center= -1.7D+00, -4.3D-01, 5.0D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.211148 1 S px 7 -1.046811 1 S px
13 -0.953916 1 S px 16 0.926651 1 S px
6 0.836811 1 S s 45 -0.754845 2 C s
11 0.717259 1 S py 8 -0.619862 1 S py
14 -0.568193 1 S py 17 0.570731 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364549D+01
MO Center= -1.9D-01, 6.5D-01, 6.4D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.183088 2 C s 36 2.027001 2 C s
49 1.782605 2 C s 45 -0.923884 2 C s
22 -0.781515 1 S s 41 0.599584 2 C s
84 -0.508138 3 Cl s 119 -0.492997 4 Cl s
51 -0.404024 2 C py 23 -0.250540 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612519D+01
MO Center= 8.2D-01, 9.0D-02, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.017268 3 Cl py 70 1.996632 3 Cl py
109 -1.591301 4 Cl pz 106 -1.574639 4 Cl pz
76 -1.417074 3 Cl py 74 -1.286444 3 Cl pz
71 -1.273074 3 Cl pz 108 -1.269494 4 Cl py
105 -1.256449 4 Cl py 72 -1.124034 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.617003D+01
MO Center= 8.6D-01, 1.2D-02, 3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.679022 4 Cl py 105 2.652511 4 Cl py
73 2.029712 3 Cl py 70 2.009776 3 Cl py
111 -1.886913 4 Cl py 76 -1.430185 3 Cl py
114 0.991441 4 Cl py 79 0.751460 3 Cl py
49 0.619935 2 C s 109 0.612111 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621887D+01
MO Center= 8.5D-01, 3.2D-02, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.927701 4 Cl px 104 -1.909465 4 Cl px
73 1.832842 3 Cl py 70 1.815711 3 Cl py
108 -1.412994 4 Cl py 105 -1.399664 4 Cl py
110 1.362992 4 Cl px 76 -1.296995 3 Cl py
109 1.175408 4 Cl pz 106 1.164233 4 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.623940D+01
MO Center= 8.1D-01, 1.2D-01, -5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.590136 3 Cl px 69 2.566346 3 Cl px
75 -1.834620 3 Cl px 107 1.705129 4 Cl px
104 1.689267 4 Cl px 110 -1.205744 4 Cl px
74 1.017951 3 Cl pz 71 1.008779 3 Cl pz
109 -0.993556 4 Cl pz 78 0.979817 3 Cl px
Vector 138 Occ=0.000000D+00 E= 2.700074D+01
MO Center= 8.2D-01, 6.7D-02, 1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.866119 3 Cl pz 74 1.869784 3 Cl pz
104 1.823703 4 Cl px 107 1.827479 4 Cl px
106 1.618023 4 Cl pz 109 1.621340 4 Cl pz
69 -1.484343 3 Cl px 72 -1.487266 3 Cl px
77 -1.413285 3 Cl pz 110 -1.378796 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.722948D+01
MO Center= 8.1D-01, 7.8D-02, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.379786 3 Cl pz 74 2.380065 3 Cl pz
106 -2.076407 4 Cl pz 109 -2.076870 4 Cl pz
77 -1.820163 3 Cl pz 112 1.586269 4 Cl pz
80 1.221888 3 Cl pz 104 -1.130519 4 Cl px
107 -1.130783 4 Cl px 45 -1.108660 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895667D+02
MO Center= -1.7D+00, -4.4D-01, 5.1D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880597 1 S s 1 -1.538781 1 S s
3 -1.365031 1 S s 4 0.911159 1 S s
49 -0.664745 2 C s 5 -0.419652 1 S s
84 0.295822 3 Cl s 6 0.265537 1 S s
119 0.241254 4 Cl s 51 0.181112 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162197D+02
MO Center= 7.7D-01, 1.6D-01, -9.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.721148 3 Cl s 63 -1.384132 3 Cl s
65 -1.304962 3 Cl s 66 0.891196 3 Cl s
99 0.846450 4 Cl s 98 -0.680737 4 Cl s
100 -0.641602 4 Cl s 101 0.438093 4 Cl s
67 -0.421828 3 Cl s 68 0.367120 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162356D+02
MO Center= 8.9D-01, -3.6D-02, 8.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.721204 4 Cl s 98 -1.384144 4 Cl s
100 -1.305191 4 Cl s 101 0.891389 4 Cl s
64 -0.846574 3 Cl s 63 0.680763 3 Cl s
65 0.642117 3 Cl s 66 -0.438559 3 Cl s
102 -0.418142 4 Cl s 103 0.347640 4 Cl s
center of mass
--------------
x = -0.01854232 y = -0.04766361 z = -0.05899126
moments of inertia (a.u.)
------------------
586.945858366764 -95.694536916278 -14.141567267882
-95.694536916278 1062.900769973106 55.137161886794
-14.141567267882 55.137161886794 578.379806967395
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.041450 2.007395 2.007395 -4.056240
1 0 1 0 -0.473081 1.683643 1.683643 -3.840366
1 0 0 1 -0.254771 2.025138 2.025138 -4.305046
2 2 0 0 -42.547910 -153.988471 -153.988471 265.429032
2 1 1 0 0.067548 -25.279360 -25.279360 50.626268
2 1 0 1 0.224994 -4.821300 -4.821300 9.867594
2 0 2 0 -39.901251 -33.742343 -33.742343 27.583436
2 0 1 1 1.453874 12.995941 12.995941 -24.538007
2 0 0 2 -41.447101 -152.177227 -152.177227 262.907354
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.275540 -0.825970 0.096920 -0.004087 -0.004801 0.001979
2 C -0.355742 1.246536 0.121603 0.001739 -0.000996 0.001830
3 Cl 1.396376 0.411042 -2.884542 0.004026 -0.000844 -0.000730
4 Cl 1.742360 -0.183333 2.621017 -0.001985 0.002410 -0.003971
5 H -2.871661 -1.975115 -2.105458 0.000307 0.004230 0.000892
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.76 |
----------------------------------------
| WALL | 0.00 | 5.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -1357.27858679 -3.8D-04 0.00493 0.00289 0.05917 0.10292 445.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.89480 0.00339
2 Stretch 1 5 1.33182 -0.00266
3 Stretch 2 3 1.89360 0.00278
4 Stretch 2 4 1.88536 -0.00493
5 Bend 1 2 3 104.97137 0.00331
6 Bend 1 2 4 104.63998 0.00120
7 Bend 2 1 5 98.01633 -0.00314
8 Bend 3 2 4 101.96389 -0.00227
9 Torsion 3 2 1 5 -1.34856 -0.00207
10 Torsion 4 2 1 5 -108.30442 -0.00119
Restricting large step in mode 1 eval= 1.1D-03 step= 7.8D-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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
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: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 445.4
Time prior to 1st pass: 445.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2772963260 -1.60D+03 1.15D-03 7.39D-03 446.8
d= 0,ls=0.0,diis 2 -1357.2789502787 -1.65D-03 5.08D-04 3.77D-04 448.1
d= 0,ls=0.0,diis 3 -1357.2790528153 -1.03D-04 1.81D-04 1.48D-04 449.5
d= 0,ls=0.0,diis 4 -1357.2790756785 -2.29D-05 1.11D-04 3.62D-05 450.9
d= 0,ls=0.0,diis 5 -1357.2790816131 -5.93D-06 7.60D-05 4.84D-06 452.3
d= 0,ls=0.0,diis 6 -1357.2790827233 -1.11D-06 3.48D-05 4.65D-07 453.6
d= 0,ls=0.0,diis 7 -1357.2790828833 -1.60D-07 2.43D-05 4.56D-08 455.0
d= 0,ls=0.0,diis 8 -1357.2790829185 -3.51D-08 5.22D-06 4.43D-09 456.4
Total DFT energy = -1357.279082918484
One electron energy = -2374.562681547670
Coulomb energy = 859.377398470834
Exchange-Corr. energy = -88.048670683616
Nuclear repulsion energy = 245.954870841967
Numeric. integr. density = 58.000006697952
Total iterative time = 11.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024853D+02
MO Center= 7.4D-01, 2.4D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024783D+02
MO Center= 9.1D-01, -1.2D-01, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972426D+01
MO Center= -1.8D+00, -4.0D-01, 3.1D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.046048D+01
MO Center= -1.8D-01, 6.7D-01, 7.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564156 2 C s 37 0.464405 2 C s
49 0.027845 2 C s
Vector 5 Occ=2.000000D+00 E=-9.627032D+00
MO Center= 7.4D-01, 2.4D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616112 3 Cl s 65 0.496347 3 Cl s
64 -0.327302 3 Cl s 63 -0.121985 3 Cl s
67 0.050209 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.620535D+00
MO Center= 9.1D-01, -1.2D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616098 4 Cl s 100 0.496331 4 Cl s
99 -0.327297 4 Cl s 98 -0.121983 4 Cl s
102 0.050311 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.089979D+00
MO Center= -1.8D+00, -4.0D-01, 3.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598059 1 S s 3 0.515949 1 S s
2 -0.320412 1 S s 1 -0.119723 1 S s
5 0.046567 1 S s 49 0.037949 2 C s
Vector 8 Occ=2.000000D+00 E=-7.351330D+00
MO Center= 7.4D-01, 2.4D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.048648 3 Cl pz 69 -0.603459 3 Cl px
74 0.284263 3 Cl pz 70 0.263517 3 Cl py
72 -0.163582 3 Cl px 73 0.071431 3 Cl py
77 0.039124 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.345930D+00
MO Center= 7.4D-01, 2.4D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.075312 3 Cl px 71 0.548734 3 Cl pz
72 0.291373 3 Cl px 70 0.278871 3 Cl py
74 0.148689 3 Cl pz 73 0.075565 3 Cl py
75 0.038850 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.345781D+00
MO Center= 7.4D-01, 2.4D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.178085 3 Cl py 71 -0.364759 3 Cl pz
73 0.319217 3 Cl py 69 -0.119392 3 Cl px
74 -0.098839 3 Cl pz 76 0.042561 3 Cl py
72 -0.032349 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.344785D+00
MO Center= 9.1D-01, -1.3D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.874577 4 Cl pz 104 0.722305 4 Cl px
105 -0.496613 4 Cl py 109 0.237075 4 Cl pz
107 0.195797 4 Cl px 108 -0.134616 4 Cl py
112 0.032631 4 Cl pz 110 0.026951 4 Cl px
Vector 12 Occ=2.000000D+00 E=-7.339462D+00
MO Center= 9.1D-01, -1.2D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.923290 4 Cl px 106 -0.819988 4 Cl pz
107 0.250180 4 Cl px 109 -0.222190 4 Cl pz
105 -0.101176 4 Cl py 110 0.033408 4 Cl px
112 -0.029672 4 Cl pz 108 -0.027414 4 Cl py
Vector 13 Occ=2.000000D+00 E=-7.339182D+00
MO Center= 9.1D-01, -1.2D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.130477 4 Cl py 104 0.400347 4 Cl px
106 0.311280 4 Cl pz 108 0.306314 4 Cl py
107 0.108481 4 Cl px 109 0.084346 4 Cl pz
111 0.040865 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.011418D+00
MO Center= -1.8D+00, -3.9D-01, 3.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.502894 1 S py 12 0.436562 1 S pz
8 0.268965 1 S py 10 0.242258 1 S px
9 0.233497 1 S pz 7 0.129575 1 S px
14 0.039760 1 S py 15 0.034365 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.008891D+00
MO Center= -1.8D+00, -4.0D-01, 3.1D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.583612 1 S px 12 -0.397058 1 S pz
7 0.312400 1 S px 9 -0.212547 1 S pz
11 0.063422 1 S py 13 0.045650 1 S px
8 0.033954 1 S py 15 -0.030692 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.005350D+00
MO Center= -1.8D+00, -4.0D-01, 3.0D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.495541 1 S py 12 -0.392663 1 S pz
10 -0.320976 1 S px 8 0.265480 1 S py
9 -0.210377 1 S pz 7 -0.171958 1 S px
14 0.037001 1 S py 15 -0.029381 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.800313D-01
MO Center= 4.2D-01, 1.4D-01, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.356180 3 Cl s 102 0.351824 4 Cl s
68 0.326455 3 Cl s 103 0.323289 4 Cl s
49 -0.276743 2 C s 66 -0.242001 3 Cl s
101 -0.239242 4 Cl s 41 0.228840 2 C s
5 0.143603 1 S s 22 0.136929 1 S s
Vector 18 Occ=2.000000D+00 E=-7.129933D-01
MO Center= 7.4D-01, 9.5D-02, -7.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441216 3 Cl s 102 -0.440794 4 Cl s
68 0.403543 3 Cl s 103 -0.401912 4 Cl s
66 -0.295527 3 Cl s 101 0.295499 4 Cl s
65 -0.147067 3 Cl s 100 0.146913 4 Cl s
64 0.074667 3 Cl s 99 -0.074637 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.481108D-01
MO Center= -1.2D+00, -3.2D-01, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.559486 1 S s 6 0.362525 1 S s
4 -0.321080 1 S s 67 -0.187144 3 Cl s
68 -0.176359 3 Cl s 3 -0.173976 1 S s
102 -0.168754 4 Cl s 103 -0.159115 4 Cl s
49 -0.147420 2 C s 66 0.124049 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.657782D-01
MO Center= -1.4D-01, 1.8D-02, -3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.384833 2 C s 45 0.345249 2 C s
103 -0.225579 4 Cl s 49 -0.222363 2 C s
5 -0.203668 1 S s 102 -0.203888 4 Cl s
68 -0.194121 3 Cl s 67 -0.170577 3 Cl s
6 -0.152923 1 S s 37 -0.137103 2 C s
Vector 21 Occ=2.000000D+00 E=-3.209350D-01
MO Center= -7.2D-01, -1.5D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.247086 1 S pz 80 -0.208771 3 Cl pz
17 0.183755 1 S py 134 -0.182863 5 H s
6 0.170738 1 S s 5 0.141423 1 S s
15 0.136893 1 S pz 71 0.136098 3 Cl pz
68 0.133908 3 Cl s 42 -0.126938 2 C px
Vector 22 Occ=2.000000D+00 E=-2.853778D-01
MO Center= 2.9D-01, 7.2D-02, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.237460 3 Cl px 115 -0.237969 4 Cl pz
113 -0.173328 4 Cl px 44 0.169959 2 C pz
114 0.163175 4 Cl py 106 0.155936 4 Cl pz
17 -0.150640 1 S py 69 -0.149229 3 Cl px
103 -0.142377 4 Cl s 81 0.132793 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.623295D-01
MO Center= -1.9D-01, 4.1D-02, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.277786 2 C s 79 -0.270705 3 Cl py
16 0.231800 1 S px 6 -0.229258 1 S s
113 -0.178228 4 Cl px 22 -0.169584 1 S s
70 0.168459 3 Cl py 82 -0.163613 3 Cl py
5 -0.158863 1 S s 114 -0.149634 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.442882D-01
MO Center= 2.6D-01, 1.7D-02, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.274940 4 Cl py 80 -0.238696 3 Cl pz
105 -0.170004 4 Cl py 117 0.169262 4 Cl py
49 -0.165240 2 C s 18 -0.161982 1 S pz
115 0.159411 4 Cl pz 6 -0.152805 1 S s
71 0.151178 3 Cl pz 83 -0.140972 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.013998D-01
MO Center= 5.2D-01, -2.1D-02, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.336880 3 Cl py 113 -0.293397 4 Cl px
114 -0.263134 4 Cl py 82 0.236309 3 Cl py
70 -0.206031 3 Cl py 116 -0.204126 4 Cl px
104 0.182436 4 Cl px 117 -0.182948 4 Cl py
17 -0.170035 1 S py 105 0.161141 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.832098D-01
MO Center= -5.7D-02, 1.9D-02, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.367026 3 Cl px 81 0.262427 3 Cl px
69 -0.225794 3 Cl px 16 0.221289 1 S px
79 0.194829 3 Cl py 18 -0.177157 1 S pz
75 0.171322 3 Cl px 82 0.149852 3 Cl py
6 -0.138907 1 S s 113 0.131647 4 Cl px
Vector 27 Occ=2.000000D+00 E=-1.742805D-01
MO Center= 7.3D-01, 7.5D-02, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.376010 4 Cl pz 80 0.300543 3 Cl pz
118 0.271864 4 Cl pz 78 0.241262 3 Cl px
106 -0.228901 4 Cl pz 83 0.219236 3 Cl pz
81 0.190986 3 Cl px 71 -0.182628 3 Cl pz
112 0.172773 4 Cl pz 69 -0.147683 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.368667D-01
MO Center= -1.0D+00, -2.5D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.315602 1 S px 17 -0.277136 1 S py
18 0.263281 1 S pz 113 0.209870 4 Cl px
19 0.199888 1 S px 20 -0.194463 1 S py
49 0.195389 2 C s 114 0.185820 4 Cl py
21 0.179382 1 S pz 116 0.169359 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.479915D-02
MO Center= -2.5D-01, 4.1D-01, 7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.582550 2 C s 45 0.395183 2 C s
22 -0.288751 1 S s 47 0.288368 2 C py
41 0.260588 2 C s 43 0.253704 2 C py
17 -0.238092 1 S py 114 -0.212546 4 Cl py
20 -0.179242 1 S py 79 -0.176842 3 Cl py
Vector 30 Occ=0.000000D+00 E= 1.280250D-01
MO Center= -2.3D+00, -1.9D+00, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.556311 1 S s 136 -4.607469 5 H s
49 -4.019713 2 C s 84 1.871775 3 Cl s
23 1.609922 1 S px 25 -1.453809 1 S pz
51 0.946217 2 C py 52 0.769018 2 C pz
85 -0.535166 3 Cl px 87 0.481424 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.579865D-01
MO Center= -6.3D-01, 4.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.545383 2 C s 22 -4.061739 1 S s
84 -4.069913 3 Cl s 51 -2.544839 2 C py
119 -2.332657 4 Cl s 87 -1.531785 3 Cl pz
23 -1.311056 1 S px 52 -1.024292 2 C pz
24 -1.004028 1 S py 85 0.920623 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.604684D-01
MO Center= -8.7D-01, -7.2D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.686269 3 Cl s 49 -2.890527 2 C s
23 -1.993482 1 S px 87 1.715741 3 Cl pz
136 -1.709141 5 H s 50 -1.653641 2 C px
119 1.609825 4 Cl s 24 -1.464691 1 S py
85 -1.131241 3 Cl px 52 0.916517 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.663441D-01
MO Center= 7.5D-01, -4.4D-01, 2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.356966 1 S s 49 -2.022349 2 C s
119 -1.847536 4 Cl s 84 1.782223 3 Cl s
122 1.465006 4 Cl pz 136 -1.304176 5 H s
50 1.251181 2 C px 120 1.165321 4 Cl px
52 1.128555 2 C pz 51 0.810688 2 C py
Vector 34 Occ=0.000000D+00 E= 1.756302D-01
MO Center= -9.5D-01, 1.6D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.745888 2 C s 22 -4.731629 1 S s
119 -4.169697 4 Cl s 51 -2.291305 2 C py
136 1.605834 5 H s 122 1.324888 4 Cl pz
120 1.212358 4 Cl px 84 -1.052306 3 Cl s
52 0.994589 2 C pz 24 -0.983505 1 S py
Vector 35 Occ=0.000000D+00 E= 1.883440D-01
MO Center= -1.6D+00, -9.1D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.964869 1 S pz 119 1.841494 4 Cl s
52 -1.704098 2 C pz 24 -1.283342 1 S py
21 -0.846874 1 S pz 84 -0.820973 3 Cl s
50 -0.769565 2 C px 22 -0.738456 1 S s
122 -0.724362 4 Cl pz 20 0.684203 1 S py
Vector 36 Occ=0.000000D+00 E= 2.014786D-01
MO Center= -6.4D-01, 2.4D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.081370 2 C s 22 -7.302961 1 S s
84 -4.479536 3 Cl s 119 -4.352576 4 Cl s
136 3.857083 5 H s 51 -3.678803 2 C py
25 2.504076 1 S pz 24 2.044511 1 S py
50 1.340324 2 C px 23 -1.193618 1 S px
Vector 37 Occ=0.000000D+00 E= 2.180236D-01
MO Center= 5.6D-01, -6.6D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.326631 2 C s 22 -3.575234 1 S s
119 -2.524242 4 Cl s 84 -2.241054 3 Cl s
51 -2.191456 2 C py 23 -1.730605 1 S px
85 1.210817 3 Cl px 120 1.126884 4 Cl px
87 -0.689600 3 Cl pz 45 -0.613694 2 C s
Vector 38 Occ=0.000000D+00 E= 2.248007D-01
MO Center= 6.7D-01, -2.4D-01, 8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.460822 1 S s 49 -2.134215 2 C s
121 -1.634956 4 Cl py 51 1.227607 2 C py
136 -1.162714 5 H s 119 1.028628 4 Cl s
117 0.856308 4 Cl py 86 -0.693231 3 Cl py
25 -0.641211 1 S pz 50 0.465141 2 C px
Vector 39 Occ=0.000000D+00 E= 2.300578D-01
MO Center= 1.5D-01, 3.9D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.424791 2 C s 87 -1.534340 3 Cl pz
51 -1.494233 2 C py 119 -1.487276 4 Cl s
136 -1.374702 5 H s 84 -1.317044 3 Cl s
22 -1.285095 1 S s 23 -1.243780 1 S px
86 1.102089 3 Cl py 24 -1.027470 1 S py
Vector 40 Occ=0.000000D+00 E= 2.434512D-01
MO Center= -6.9D-01, 3.3D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.507098 2 C s 84 -3.876186 3 Cl s
119 -2.730759 4 Cl s 50 2.382087 2 C px
51 -1.963074 2 C py 122 1.930933 4 Cl pz
23 -1.742476 1 S px 52 -1.482664 2 C pz
136 -1.109088 5 H s 45 -1.033256 2 C s
Vector 41 Occ=0.000000D+00 E= 2.516869D-01
MO Center= 1.2D-01, 6.0D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.697888 2 C s 136 5.534849 5 H s
22 -4.963608 1 S s 84 -4.210012 3 Cl s
25 3.045758 1 S pz 119 -2.973211 4 Cl s
51 -2.546896 2 C py 24 2.038482 1 S py
120 1.501696 4 Cl px 50 1.394842 2 C px
Vector 42 Occ=0.000000D+00 E= 2.535068D-01
MO Center= 7.0D-01, 2.1D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.686297 1 S s 49 -3.700213 2 C s
136 -3.503683 5 H s 85 -2.069568 3 Cl px
51 2.004621 2 C py 119 1.697887 4 Cl s
86 -1.401147 3 Cl py 24 -1.291644 1 S py
84 1.195092 3 Cl s 122 -1.195606 4 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.557562D-01
MO Center= 4.6D-01, 9.6D-01, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.001164 1 S s 49 -4.650507 2 C s
50 2.771349 2 C px 51 2.176950 2 C py
52 1.332881 2 C pz 136 -1.064133 5 H s
120 -0.969961 4 Cl px 84 0.935959 3 Cl s
119 -0.898799 4 Cl s 25 -0.876572 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.713744D-01
MO Center= -1.0D+00, -1.2D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.206042 1 S s 49 -9.231418 2 C s
136 -2.805907 5 H s 23 2.556760 1 S px
119 2.208836 4 Cl s 52 -1.669367 2 C pz
6 -1.354537 1 S s 50 1.256461 2 C px
121 1.145288 4 Cl py 51 1.135428 2 C py
Vector 45 Occ=0.000000D+00 E= 2.824098D-01
MO Center= -5.7D-01, 7.4D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.982316 1 S s 119 -5.187781 4 Cl s
52 4.581055 2 C pz 50 3.432262 2 C px
23 1.466816 1 S px 24 1.393471 1 S py
51 -1.295545 2 C py 135 -1.197820 5 H s
85 -1.191522 3 Cl px 84 1.172285 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.881236D-01
MO Center= -3.4D-01, 3.4D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.539530 3 Cl s 49 6.255471 2 C s
50 4.432718 2 C px 52 -3.373641 2 C pz
119 -2.296087 4 Cl s 24 2.097032 1 S py
136 2.077179 5 H s 25 1.699874 1 S pz
87 -1.437770 3 Cl pz 86 -1.183147 3 Cl py
Vector 47 Occ=0.000000D+00 E= 3.011809D-01
MO Center= -3.6D-01, -8.4D-02, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.737180 2 C s 119 -4.574266 4 Cl s
22 -3.155708 1 S s 135 1.986439 5 H s
121 -1.740489 4 Cl py 50 1.528776 2 C px
52 1.450525 2 C pz 122 1.352084 4 Cl pz
21 1.269454 1 S pz 23 -1.020296 1 S px
Vector 48 Occ=0.000000D+00 E= 3.257811D-01
MO Center= 5.3D-01, 2.5D-02, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.770715 2 C s 84 -9.384748 3 Cl s
119 -7.863992 4 Cl s 22 5.412776 1 S s
50 4.341715 2 C px 87 -2.946813 3 Cl pz
122 1.860803 4 Cl pz 51 -1.704285 2 C py
120 1.699093 4 Cl px 23 1.644250 1 S px
Vector 49 Occ=0.000000D+00 E= 3.670536D-01
MO Center= -2.9D-01, 3.9D-01, -1.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.520257 2 C s 119 -15.302296 4 Cl s
22 -7.538903 1 S s 51 -7.248182 2 C py
84 -4.725952 3 Cl s 122 3.301059 4 Cl pz
120 2.641971 4 Cl px 52 1.778791 2 C pz
135 -1.715673 5 H s 50 1.623445 2 C px
Vector 50 Occ=0.000000D+00 E= 3.768378D-01
MO Center= -1.3D-01, 4.5D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.286466 2 C s 22 -14.090909 1 S s
84 -14.020217 3 Cl s 51 -5.383786 2 C py
52 -5.137082 2 C pz 87 -3.310527 3 Cl pz
136 3.281467 5 H s 23 -2.731002 1 S px
85 2.090808 3 Cl px 19 -1.672199 1 S px
Vector 51 Occ=0.000000D+00 E= 4.750175D-01
MO Center= -2.0D+00, -4.9D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.518556 2 C s 22 -5.353255 1 S s
84 -3.651664 3 Cl s 25 2.378054 1 S pz
21 -2.058808 1 S pz 23 -2.045401 1 S px
51 -1.779356 2 C py 136 1.760010 5 H s
52 -1.398528 2 C pz 19 1.228879 1 S px
Vector 52 Occ=0.000000D+00 E= 4.889159D-01
MO Center= -1.8D+00, -6.2D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.237318 1 S s 49 -3.484720 2 C s
19 2.433749 1 S px 20 2.012782 1 S py
136 -1.908993 5 H s 84 1.885580 3 Cl s
50 1.357971 2 C px 24 -1.184823 1 S py
25 -1.183917 1 S pz 52 1.166990 2 C pz
Vector 53 Occ=0.000000D+00 E= 4.971984D-01
MO Center= -1.8D+00, -4.5D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.708083 1 S py 21 -1.417426 1 S pz
19 -1.397791 1 S px 119 1.282526 4 Cl s
25 1.260730 1 S pz 24 -1.060445 1 S py
23 0.786852 1 S px 49 -0.758725 2 C s
22 -0.675574 1 S s 17 -0.636207 1 S py
Vector 54 Occ=0.000000D+00 E= 5.331373D-01
MO Center= -5.1D-01, -2.1D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.012154 4 Cl s 49 -2.098135 2 C s
135 1.070330 5 H s 22 -0.980672 1 S s
50 -0.898187 2 C px 122 -0.893843 4 Cl pz
51 0.793124 2 C py 52 -0.713169 2 C pz
120 -0.616566 4 Cl px 87 -0.536997 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.508768D-01
MO Center= -8.4D-01, -2.9D-01, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.197933 2 C s 22 -2.705175 1 S s
119 -1.587751 4 Cl s 135 1.067751 5 H s
21 0.987826 1 S pz 51 -0.881359 2 C py
23 -0.874803 1 S px 83 -0.717622 3 Cl pz
84 -0.544010 3 Cl s 120 0.518266 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.848772D-01
MO Center= 7.3D-03, -2.7D-01, 7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.442429 2 C s 135 1.496981 5 H s
118 1.386049 4 Cl pz 116 1.097065 4 Cl px
84 -0.963072 3 Cl s 20 0.919340 1 S py
119 -0.788053 4 Cl s 45 0.770371 2 C s
22 -0.681242 1 S s 136 -0.682492 5 H s
Vector 57 Occ=0.000000D+00 E= 5.873564D-01
MO Center= -2.3D-01, -1.8D-01, -7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.269274 2 C s 119 -4.547909 4 Cl s
135 -2.346888 5 H s 51 -1.782538 2 C py
83 1.309072 3 Cl pz 84 -1.313429 3 Cl s
50 1.174172 2 C px 21 -1.158974 1 S pz
45 -1.100123 2 C s 52 1.086076 2 C pz
Vector 58 Occ=0.000000D+00 E= 6.011893D-01
MO Center= 1.0D-01, -1.2D-01, 1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.861639 5 H s 119 1.380690 4 Cl s
21 1.146274 1 S pz 20 1.032714 1 S py
45 -1.036074 2 C s 136 -0.975644 5 H s
118 -0.917128 4 Cl pz 116 -0.900379 4 Cl px
52 -0.724203 2 C pz 19 0.711334 1 S px
Vector 59 Occ=0.000000D+00 E= 6.069691D-01
MO Center= -1.1D-01, -2.7D-02, -6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.741965 2 C s 84 -4.431624 3 Cl s
119 -3.681566 4 Cl s 22 -3.547874 1 S s
51 -2.745281 2 C py 136 2.230538 5 H s
135 -2.032410 5 H s 83 -1.581359 3 Cl pz
20 -1.558382 1 S py 21 -1.237719 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.388407D-01
MO Center= 7.1D-01, 1.2D-01, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.328056 2 C s 117 -1.202916 4 Cl py
84 -1.114454 3 Cl s 118 -1.051361 4 Cl pz
46 -0.947584 2 C px 50 0.941502 2 C px
121 0.698559 4 Cl py 114 0.663610 4 Cl py
122 0.651799 4 Cl pz 22 -0.641512 1 S s
Vector 61 Occ=0.000000D+00 E= 6.442810D-01
MO Center= 8.9D-01, -6.0D-02, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.941774 1 S s 136 -1.545129 5 H s
83 1.339625 3 Cl pz 117 1.167486 4 Cl py
81 1.152727 3 Cl px 46 -1.038730 2 C px
50 0.993474 2 C px 85 -0.958591 3 Cl px
121 -0.935333 4 Cl py 87 -0.849910 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.539350D-01
MO Center= 8.4D-01, 3.7D-02, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.292666 2 C s 22 -1.930684 1 S s
84 -1.764482 3 Cl s 116 1.396448 4 Cl px
85 1.264022 3 Cl px 51 -1.180246 2 C py
119 -1.128432 4 Cl s 118 -1.096978 4 Cl pz
122 1.079897 4 Cl pz 81 -1.062735 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.576979D-01
MO Center= 6.2D-01, 1.9D-01, -6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.793359 2 C s 119 -2.518593 4 Cl s
22 -2.043657 1 S s 51 -1.931360 2 C py
84 -1.793790 3 Cl s 82 -1.622547 3 Cl py
86 1.242567 3 Cl py 120 1.137144 4 Cl px
136 0.911952 5 H s 45 -0.802665 2 C s
Vector 64 Occ=0.000000D+00 E= 6.644019D-01
MO Center= 3.8D-01, 1.1D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.888079 2 C s 84 -1.631682 3 Cl s
136 1.324200 5 H s 45 1.250902 2 C s
22 -1.230137 1 S s 119 -1.021995 4 Cl s
82 -0.977981 3 Cl py 50 0.914413 2 C px
19 -0.758488 1 S px 24 0.744516 1 S py
Vector 65 Occ=0.000000D+00 E= 6.737481D-01
MO Center= 2.5D-01, -3.4D-02, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.275962 2 C s 119 -2.483347 4 Cl s
84 -1.650900 3 Cl s 51 -1.204902 2 C py
46 1.086234 2 C px 117 -1.009010 4 Cl py
135 -0.991765 5 H s 81 0.971216 3 Cl px
116 0.774872 4 Cl px 45 0.580326 2 C s
Vector 66 Occ=0.000000D+00 E= 6.920715D-01
MO Center= 3.7D-01, 1.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.704114 1 S s 48 1.832067 2 C pz
119 -1.518645 4 Cl s 136 -1.001913 5 H s
83 0.895191 3 Cl pz 117 -0.721123 4 Cl py
116 0.685659 4 Cl px 52 -0.648011 2 C pz
135 -0.648117 5 H s 118 0.566802 4 Cl pz
Vector 67 Occ=0.000000D+00 E= 7.192339D-01
MO Center= 2.2D-01, -7.0D-02, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.547101 2 C s 22 -3.231275 1 S s
119 -2.922047 4 Cl s 84 -2.310324 3 Cl s
136 2.077610 5 H s 135 -1.759119 5 H s
51 -1.699716 2 C py 20 -1.373376 1 S py
21 -1.178895 1 S pz 25 1.107863 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.380770D-01
MO Center= 4.3D-01, 6.0D-02, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.476771 1 S s 84 1.261010 3 Cl s
48 1.013353 2 C pz 119 -1.002642 4 Cl s
49 -0.990694 2 C s 136 -0.756247 5 H s
21 0.559201 1 S pz 97 0.540112 3 Cl d 2
83 0.479650 3 Cl pz 118 0.407983 4 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.494087D-01
MO Center= 2.9D-01, 4.6D-02, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.263782 4 Cl s 49 -2.804736 2 C s
22 -2.255157 1 S s 50 -1.058859 2 C px
84 1.053590 3 Cl s 136 0.950263 5 H s
48 -0.913155 2 C pz 6 0.849630 1 S s
118 -0.792883 4 Cl pz 116 -0.735154 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.621656D-01
MO Center= 2.7D-01, 7.8D-02, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.101476 3 Cl s 22 -1.884717 1 S s
49 -0.973872 2 C s 46 -0.940823 2 C px
48 0.894298 2 C pz 136 0.892413 5 H s
19 -0.803767 1 S px 81 -0.693712 3 Cl px
83 0.654933 3 Cl pz 135 -0.601978 5 H s
Vector 71 Occ=0.000000D+00 E= 7.996646D-01
MO Center= -8.4D-01, -1.1D-01, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.310064 3 Cl s 6 2.337371 1 S s
49 -2.326452 2 C s 135 -1.305581 5 H s
22 -1.234859 1 S s 50 -1.070850 2 C px
48 0.972915 2 C pz 5 -0.938749 1 S s
46 0.915878 2 C px 52 0.820444 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.624635D-01
MO Center= -1.4D-01, -4.2D-02, 3.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.884413 2 C s 22 1.862233 1 S s
84 1.622098 3 Cl s 48 1.102003 2 C pz
83 0.895344 3 Cl pz 136 -0.808381 5 H s
21 -0.736344 1 S pz 85 -0.683716 3 Cl px
117 -0.634197 4 Cl py 119 -0.615704 4 Cl s
Vector 73 Occ=0.000000D+00 E= 8.812774D-01
MO Center= -3.4D-01, 7.2D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.525143 2 C s 119 -4.437807 4 Cl s
84 -4.044389 3 Cl s 22 -3.949482 1 S s
51 -1.841395 2 C py 47 -1.653388 2 C py
46 1.400343 2 C px 87 -0.885054 3 Cl pz
23 -0.817155 1 S px 120 0.819086 4 Cl px
Vector 74 Occ=0.000000D+00 E= 8.888208D-01
MO Center= 5.7D-01, 1.0D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.625229 3 Cl s 49 -1.083469 2 C s
116 0.792086 4 Cl px 48 0.743416 2 C pz
81 -0.712312 3 Cl px 82 0.688783 3 Cl py
96 0.488972 3 Cl d 1 87 0.453747 3 Cl pz
134 -0.432927 5 H s 136 -0.411210 5 H s
Vector 75 Occ=0.000000D+00 E= 9.087011D-01
MO Center= 2.3D-03, 4.2D-01, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.809015 2 C s 84 -4.357612 3 Cl s
22 -3.813815 1 S s 119 -2.407059 4 Cl s
6 -2.288128 1 S s 51 -2.059930 2 C py
46 -1.628691 2 C px 47 -1.411723 2 C py
87 -1.240655 3 Cl pz 23 -1.024679 1 S px
Vector 76 Occ=0.000000D+00 E= 9.492869D-01
MO Center= -1.3D+00, -4.1D-01, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.198318 1 S s 119 -1.882578 4 Cl s
84 1.471240 3 Cl s 134 1.314082 5 H s
52 1.256578 2 C pz 25 -1.125434 1 S pz
135 -1.085824 5 H s 136 -1.061156 5 H s
6 -0.791920 1 S s 21 0.745235 1 S pz
Vector 77 Occ=0.000000D+00 E= 9.596423D-01
MO Center= 2.5D-01, 2.9D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.477454 2 C s 84 -3.942191 3 Cl s
119 -3.785514 4 Cl s 50 2.281693 2 C px
6 -2.261307 1 S s 46 -1.784653 2 C px
51 -1.195996 2 C py 45 1.147285 2 C s
22 1.022266 1 S s 24 1.004094 1 S py
Vector 78 Occ=0.000000D+00 E= 9.822059D-01
MO Center= -2.5D-03, 2.6D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.207370 4 Cl s 84 -2.892830 3 Cl s
52 -2.399655 2 C pz 22 -1.709932 1 S s
48 1.557439 2 C pz 6 1.299867 1 S s
68 1.200095 3 Cl s 136 1.160947 5 H s
103 -1.098181 4 Cl s 25 0.797381 1 S pz
Vector 79 Occ=0.000000D+00 E= 1.027526D+00
MO Center= -1.2D+00, -4.7D-02, -6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.610898 2 C s 84 -5.105805 3 Cl s
22 -4.494606 1 S s 6 -4.411808 1 S s
119 -3.941093 4 Cl s 51 -3.725011 2 C py
5 2.001103 1 S s 19 -1.721914 1 S px
134 1.196456 5 H s 52 -1.179670 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.061662D+00
MO Center= -1.4D+00, -7.0D-01, -5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.085600 2 C s 119 -4.014406 4 Cl s
84 -3.787321 3 Cl s 22 -3.061861 1 S s
51 -2.639476 2 C py 6 -2.371725 1 S s
141 0.997187 5 H py 5 0.899239 1 S s
87 -0.898080 3 Cl pz 122 0.785463 4 Cl pz
Vector 81 Occ=0.000000D+00 E= 1.092836D+00
MO Center= -1.0D+00, -5.0D-01, -7.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.032683 4 Cl s 49 -1.906884 2 C s
84 -1.886285 3 Cl s 6 -1.296918 1 S s
135 1.301489 5 H s 52 -1.187729 2 C pz
45 1.170201 2 C s 19 -1.056463 1 S px
140 1.025309 5 H px 68 0.797018 3 Cl s
Vector 82 Occ=0.000000D+00 E= 1.186091D+00
MO Center= -1.6D-01, 9.9D-02, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.282137 2 C s 22 -5.333578 1 S s
45 -3.444584 2 C s 6 2.244443 1 S s
23 -1.902633 1 S px 51 -1.694364 2 C py
41 1.685207 2 C s 102 1.120798 4 Cl s
47 1.092559 2 C py 67 0.981431 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.258700D+00
MO Center= -4.2D-02, 2.7D-01, 4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.441637 2 C s 22 -1.722828 1 S s
47 -1.281495 2 C py 84 -1.121690 3 Cl s
103 -0.817787 4 Cl s 60 -0.747458 2 C d 0
62 -0.715210 2 C d 2 51 -0.624163 2 C py
6 -0.589565 1 S s 102 0.537209 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.282052D+00
MO Center= -7.8D-02, 4.1D-01, 2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.306069 2 C s 84 -0.931294 3 Cl s
62 -0.767780 2 C d 2 119 -0.763541 4 Cl s
59 -0.687431 2 C d -1 22 -0.607951 1 S s
51 -0.525925 2 C py 60 0.509467 2 C d 0
45 -0.484363 2 C s 48 0.455351 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.290647D+00
MO Center= -1.6D-02, 2.8D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.277078 2 C s 84 -2.140929 3 Cl s
68 0.978681 3 Cl s 102 0.979457 4 Cl s
22 -0.868117 1 S s 103 -0.843452 4 Cl s
87 -0.837875 3 Cl pz 67 -0.821903 3 Cl s
45 -0.774293 2 C s 119 0.722373 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.334280D+00
MO Center= 1.4D-01, 7.1D-02, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.264587 3 Cl s 119 -1.758371 4 Cl s
68 -1.735232 3 Cl s 103 1.619370 4 Cl s
67 1.574066 3 Cl s 102 -1.327749 4 Cl s
52 0.901773 2 C pz 87 0.844571 3 Cl pz
49 -0.758669 2 C s 122 0.697790 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.433039D+00
MO Center= 6.4D-02, 2.4D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.940290 2 C s 6 -3.587990 1 S s
103 -2.604184 4 Cl s 47 -2.310536 2 C py
68 -2.064504 3 Cl s 41 -1.834395 2 C s
102 1.449963 4 Cl s 19 -1.356302 1 S px
16 -1.225489 1 S px 67 1.170257 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.514549D+00
MO Center= -4.1D-01, -8.4D-02, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.315741 1 S s 46 2.961216 2 C px
68 -2.623473 3 Cl s 103 -2.185236 4 Cl s
45 2.081161 2 C s 135 -1.677623 5 H s
22 -1.628302 1 S s 134 -1.495735 5 H s
142 -1.471733 5 H pz 18 -1.359150 1 S pz
Vector 89 Occ=0.000000D+00 E= 1.535470D+00
MO Center= -1.9D-01, 1.7D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.861386 4 Cl s 48 -2.742269 2 C pz
119 -2.094691 4 Cl s 46 -2.023933 2 C px
102 -1.318043 4 Cl s 61 1.295347 2 C d 1
68 -1.201998 3 Cl s 134 -1.198424 5 H s
52 1.177811 2 C pz 135 -1.157541 5 H s
Vector 90 Occ=0.000000D+00 E= 1.539771D+00
MO Center= -6.2D-01, -1.3D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.256410 3 Cl s 48 2.468579 2 C pz
135 -1.999963 5 H s 134 -1.901109 5 H s
84 -1.726602 3 Cl s 142 -1.668430 5 H pz
18 -1.625401 1 S pz 46 -1.526585 2 C px
49 1.524191 2 C s 6 1.401162 1 S s
Vector 91 Occ=0.000000D+00 E= 1.902113D+00
MO Center= -1.7D+00, -3.7D-01, 1.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.609834 1 S py 49 1.498759 2 C s
14 -1.381773 1 S py 20 -1.025249 1 S py
18 -0.937214 1 S pz 16 -0.901680 1 S px
15 0.872372 1 S pz 13 0.770807 1 S px
21 0.646327 1 S pz 19 0.549130 1 S px
Vector 92 Occ=0.000000D+00 E= 1.988701D+00
MO Center= -1.7D+00, -3.2D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.639988 2 C s 18 2.952513 1 S pz
6 -1.921995 1 S s 84 -1.868187 3 Cl s
134 1.833578 5 H s 15 -1.653804 1 S pz
22 -1.603772 1 S s 119 -1.492257 4 Cl s
17 1.480851 1 S py 51 -1.230088 2 C py
Vector 93 Occ=0.000000D+00 E= 2.115728D+00
MO Center= -1.6D+00, -2.9D-01, 4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.661262 1 S px 6 2.462891 1 S s
45 -2.114237 2 C s 22 -2.066401 1 S s
17 1.766036 1 S py 13 -1.570349 1 S px
46 1.531941 2 C px 47 1.235736 2 C py
50 -1.063684 2 C px 14 -0.963217 1 S py
Vector 94 Occ=0.000000D+00 E= 2.381363D+00
MO Center= -1.5D+00, -3.4D-01, 7.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.190139 2 C s 28 -0.859048 1 S d 0
119 -0.664520 4 Cl s 33 0.641353 1 S d 0
26 -0.487436 1 S d -2 84 -0.441417 3 Cl s
31 0.337259 1 S d -2 111 0.321906 4 Cl py
114 -0.318544 4 Cl py 79 -0.297909 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.400520D+00
MO Center= -1.7D+00, -3.5D-01, 7.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.953578 1 S d -1 32 -0.902442 1 S d -1
134 0.851648 5 H s 6 -0.841171 1 S s
21 0.405191 1 S pz 22 -0.397288 1 S s
49 0.397642 2 C s 29 0.339678 1 S d 1
33 -0.324105 1 S d 0 34 -0.306095 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.424239D+00
MO Center= -1.1D+00, -3.0D-01, 2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.471842 2 C s 30 0.720318 1 S d 2
84 -0.625198 3 Cl s 22 -0.609868 1 S s
114 -0.584953 4 Cl py 111 0.579724 4 Cl py
35 -0.535435 1 S d 2 110 0.510411 4 Cl px
113 -0.480043 4 Cl px 29 -0.455035 1 S d 1
Vector 97 Occ=0.000000D+00 E= 2.469369D+00
MO Center= 7.7D-01, 7.0D-02, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.043607 3 Cl py 115 0.992171 4 Cl pz
76 0.980637 3 Cl py 112 -0.929861 4 Cl pz
78 0.859114 3 Cl px 114 0.821379 4 Cl py
75 -0.812564 3 Cl px 111 -0.775779 4 Cl py
80 0.751129 3 Cl pz 77 -0.699440 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.477044D+00
MO Center= 2.0D-01, 8.3D-02, -9.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.375030 3 Cl py 76 1.287281 3 Cl py
78 -1.029959 3 Cl px 75 0.973340 3 Cl px
82 0.829845 3 Cl py 81 0.658505 3 Cl px
136 -0.537784 5 H s 70 -0.510583 3 Cl py
22 0.463604 1 S s 86 -0.459529 3 Cl py
Vector 99 Occ=0.000000D+00 E= 2.499064D+00
MO Center= 3.2D-01, -1.4D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.530407 4 Cl py 111 -1.389281 4 Cl py
117 -0.816190 4 Cl py 6 -0.606463 1 S s
113 0.575788 4 Cl px 105 0.546429 4 Cl py
110 -0.543991 4 Cl px 115 -0.520284 4 Cl pz
45 0.478314 2 C s 49 0.452467 2 C s
Vector 100 Occ=0.000000D+00 E= 2.512524D+00
MO Center= 6.3D-01, -5.1D-02, 8.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.897968 2 C s 113 -1.206545 4 Cl px
110 1.111750 4 Cl px 78 -1.037277 3 Cl px
75 0.943182 3 Cl px 22 -0.914886 1 S s
115 0.813909 4 Cl pz 84 -0.806862 3 Cl s
79 0.786073 3 Cl py 112 -0.762564 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.526164D+00
MO Center= -4.3D-01, -1.1D-01, -4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.464221 2 C s 22 -1.244659 1 S s
80 1.120586 3 Cl pz 84 -1.107086 3 Cl s
77 -0.980904 3 Cl pz 83 -0.636488 3 Cl pz
79 0.595901 3 Cl py 34 -0.587672 1 S d 1
29 0.584048 1 S d 1 6 -0.572118 1 S s
Vector 102 Occ=0.000000D+00 E= 2.570899D+00
MO Center= -3.3D-01, -6.6D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.130187 2 C px 45 1.115431 2 C s
134 -1.114338 5 H s 17 -0.936050 1 S py
6 -0.927432 1 S s 31 -0.887458 1 S d -2
16 -0.828433 1 S px 26 0.687682 1 S d -2
50 0.637782 2 C px 84 -0.564406 3 Cl s
Vector 103 Occ=0.000000D+00 E= 2.586350D+00
MO Center= 3.8D-01, -5.9D-02, -3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.715264 2 C s 84 -0.720546 3 Cl s
46 0.594978 2 C px 113 0.587599 4 Cl px
119 -0.575873 4 Cl s 17 0.565512 1 S py
134 0.517899 5 H s 110 -0.497343 4 Cl px
31 0.481848 1 S d -2 92 -0.470375 3 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.597984D+00
MO Center= 7.0D-01, -1.7D-02, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.051255 4 Cl s 115 0.950501 4 Cl pz
113 0.929357 4 Cl px 49 -0.892533 2 C s
48 0.860454 2 C pz 78 -0.756015 3 Cl px
112 -0.742684 4 Cl pz 110 -0.723593 4 Cl px
52 -0.714999 2 C pz 103 -0.618944 4 Cl s
Vector 105 Occ=0.000000D+00 E= 2.614035D+00
MO Center= 5.9D-01, 1.9D-01, -8.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.331412 2 C s 84 -1.280621 3 Cl s
22 -1.126828 1 S s 80 1.007179 3 Cl pz
77 -0.799289 3 Cl pz 119 -0.758206 4 Cl s
136 0.720250 5 H s 51 -0.639793 2 C py
46 -0.567973 2 C px 92 -0.523232 3 Cl d 2
Vector 106 Occ=0.000000D+00 E= 2.622607D+00
MO Center= 7.4D-01, 1.2D-02, 7.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.027052 2 C s 119 -0.996381 4 Cl s
84 -0.915773 3 Cl s 22 -0.696042 1 S s
127 -0.608321 4 Cl d 2 51 -0.596893 2 C py
80 0.589286 3 Cl pz 115 -0.549671 4 Cl pz
126 -0.521028 4 Cl d 1 136 0.510469 5 H s
Vector 107 Occ=0.000000D+00 E= 2.633821D+00
MO Center= 4.1D-01, 1.3D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.035747 2 C pz 78 -0.807419 3 Cl px
113 0.715829 4 Cl px 80 0.634497 3 Cl pz
75 0.630204 3 Cl px 52 -0.582718 2 C pz
68 0.577323 3 Cl s 18 -0.562834 1 S pz
84 -0.558704 3 Cl s 110 -0.551981 4 Cl px
Vector 108 Occ=0.000000D+00 E= 2.670307D+00
MO Center= 2.5D-01, -7.8D-02, 2.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.299388 5 H s 22 1.239325 1 S s
119 -1.056763 4 Cl s 45 -1.041707 2 C s
6 0.692932 1 S s 47 0.694988 2 C py
17 0.673159 1 S py 16 0.667250 1 S px
46 0.619332 2 C px 113 -0.596712 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.698719D+00
MO Center= 3.7D-01, 3.9D-03, -6.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.230325 5 H s 6 -0.955071 1 S s
119 -0.666743 4 Cl s 135 -0.595690 5 H s
133 -0.498605 5 H s 84 0.494903 3 Cl s
89 0.491457 3 Cl d -1 88 -0.435698 3 Cl d -2
45 0.433331 2 C s 52 0.427416 2 C pz
Vector 110 Occ=0.000000D+00 E= 2.735307D+00
MO Center= 6.9D-01, 6.3D-02, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.322556 2 C s 22 -1.133661 1 S s
115 0.844956 4 Cl pz 46 0.812856 2 C px
80 -0.705731 3 Cl pz 112 -0.632144 4 Cl pz
50 -0.534024 2 C px 77 0.524146 3 Cl pz
103 -0.507675 4 Cl s 47 -0.502471 2 C py
Vector 111 Occ=0.000000D+00 E= 2.756346D+00
MO Center= 6.2D-01, -7.1D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.237634 2 C s 119 -1.249848 4 Cl s
84 -1.145988 3 Cl s 22 -0.831051 1 S s
47 -0.669757 2 C py 51 -0.651048 2 C py
134 -0.564778 5 H s 127 0.528812 4 Cl d 2
124 0.493669 4 Cl d -1 132 -0.454897 4 Cl d 2
Vector 112 Occ=0.000000D+00 E= 2.784456D+00
MO Center= 6.5D-01, 1.4D-01, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.427821 2 C pz 68 0.740315 3 Cl s
103 -0.614283 4 Cl s 49 -0.610668 2 C s
125 -0.599813 4 Cl d 0 80 0.573078 3 Cl pz
52 -0.550257 2 C pz 91 -0.522775 3 Cl d 1
96 0.496014 3 Cl d 1 130 0.492721 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.804706D+00
MO Center= 5.3D-01, 2.7D-02, -3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.787405 2 C s 84 -1.956066 3 Cl s
22 -1.232962 1 S s 6 -1.158142 1 S s
134 1.124856 5 H s 48 -0.908564 2 C pz
83 -0.753215 3 Cl pz 51 -0.642208 2 C py
118 -0.604862 4 Cl pz 68 -0.594863 3 Cl s
Vector 114 Occ=0.000000D+00 E= 2.839977D+00
MO Center= -5.7D-01, -3.7D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.258610 5 H s 49 2.478389 2 C s
6 -2.111400 1 S s 119 -1.744392 4 Cl s
18 1.307515 1 S pz 133 -1.271279 5 H s
135 -0.998323 5 H s 142 0.934664 5 H pz
46 -0.819620 2 C px 17 0.741080 1 S py
Vector 115 Occ=0.000000D+00 E= 2.883990D+00
MO Center= 1.1D-01, 3.2D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.309839 2 C s 45 2.393747 2 C s
84 -2.015073 3 Cl s 119 -1.992197 4 Cl s
47 -1.726758 2 C py 22 -1.526457 1 S s
6 -1.485505 1 S s 103 -1.399888 4 Cl s
51 -0.983420 2 C py 68 -0.945134 3 Cl s
Vector 116 Occ=0.000000D+00 E= 3.192736D+00
MO Center= -3.4D-01, 3.7D-01, 3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.219105 2 C s 6 -2.181388 1 S s
49 -1.754687 2 C s 16 -1.501198 1 S px
43 -1.491543 2 C py 22 1.211443 1 S s
39 1.040232 2 C py 103 -0.877841 4 Cl s
17 -0.778813 1 S py 42 -0.762687 2 C px
Vector 117 Occ=0.000000D+00 E= 3.336497D+00
MO Center= 9.0D-03, 4.7D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.745633 2 C s 42 1.660257 2 C px
45 1.643352 2 C s 103 -1.639011 4 Cl s
115 1.132796 4 Cl pz 38 -1.106872 2 C px
68 -1.007997 3 Cl s 80 -0.908794 3 Cl pz
46 0.821057 2 C px 17 0.723673 1 S py
Vector 118 Occ=0.000000D+00 E= 3.383673D+00
MO Center= 6.0D-04, 5.0D-01, -8.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.710801 3 Cl s 44 1.651311 2 C pz
80 1.250820 3 Cl pz 103 -1.255934 4 Cl s
40 -1.123237 2 C pz 61 -1.043232 2 C d 1
48 0.998393 2 C pz 78 -0.824300 3 Cl px
113 0.797600 4 Cl px 134 -0.786039 5 H s
Vector 119 Occ=0.000000D+00 E= 3.596540D+00
MO Center= -1.6D-01, 6.2D-01, 6.2D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.141832 2 C d 2 45 0.897971 2 C s
62 -0.804265 2 C d 2 47 -0.608672 2 C py
6 -0.575868 1 S s 16 -0.463845 1 S px
49 -0.446661 2 C s 22 0.433859 1 S s
103 -0.434208 4 Cl s 113 0.318098 4 Cl px
Vector 120 Occ=0.000000D+00 E= 3.611890D+00
MO Center= -1.4D-01, 6.2D-01, 4.4D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.985155 2 C d 0 49 -0.919180 2 C s
45 0.867483 2 C s 103 -0.610608 4 Cl s
68 -0.594632 3 Cl s 80 -0.578073 3 Cl pz
60 -0.564361 2 C d 0 115 0.545669 4 Cl pz
58 -0.533115 2 C d -2 46 0.526419 2 C px
Vector 121 Occ=0.000000D+00 E= 3.632801D+00
MO Center= -1.4D-01, 6.2D-01, 4.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.897320 2 C pz 59 -0.900179 2 C d -1
68 0.847526 3 Cl s 54 0.792322 2 C d -1
56 -0.746899 2 C d 1 103 -0.684426 4 Cl s
18 -0.638618 1 S pz 6 0.571473 1 S s
80 0.528235 3 Cl pz 78 -0.474559 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.736841D+00
MO Center= -1.6D-01, 6.1D-01, 8.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.099612 2 C pz 68 0.940663 3 Cl s
56 0.813178 2 C d 1 61 -0.742325 2 C d 1
54 0.722931 2 C d -1 59 -0.650247 2 C d -1
46 -0.566529 2 C px 84 -0.555076 3 Cl s
60 -0.449446 2 C d 0 80 0.405989 3 Cl pz
Vector 123 Occ=0.000000D+00 E= 3.742227D+00
MO Center= -2.0D-01, 5.8D-01, 1.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.436587 1 S s 46 1.418892 2 C px
49 -1.237822 2 C s 58 -1.107581 2 C d -2
53 1.061496 2 C d -2 84 0.781256 3 Cl s
119 0.704465 4 Cl s 103 -0.698403 4 Cl s
16 0.641741 1 S px 50 -0.516981 2 C px
Vector 124 Occ=0.000000D+00 E= 3.929903D+00
MO Center= -1.5D+00, -1.1D+00, -1.1D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.699053 2 C s 119 -1.183409 4 Cl s
84 -1.010404 3 Cl s 138 -0.918790 5 H py
139 0.657340 5 H pz 141 0.641538 5 H py
51 -0.635272 2 C py 22 -0.630429 1 S s
137 0.529314 5 H px 6 -0.469855 1 S s
Vector 125 Occ=0.000000D+00 E= 4.004996D+00
MO Center= -1.4D+00, -1.1D+00, -1.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.114355 1 S s 137 -0.969504 5 H px
142 -0.832111 5 H pz 139 0.803096 5 H pz
140 0.759142 5 H px 135 -0.653340 5 H s
22 -0.574247 1 S s 136 0.540270 5 H s
18 -0.457247 1 S pz 134 -0.412808 5 H s
Vector 126 Occ=0.000000D+00 E= 4.100827D+00
MO Center= -1.4D+00, -1.0D+00, -1.0D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.396825 4 Cl s 135 -1.287004 5 H s
49 1.271247 2 C s 6 0.947103 1 S s
142 -0.894753 5 H pz 141 -0.879908 5 H py
138 0.868872 5 H py 139 0.746415 5 H pz
137 0.568720 5 H px 18 -0.514776 1 S pz
Vector 127 Occ=0.000000D+00 E= 8.261725D+00
MO Center= -1.7D+00, -4.0D-01, 1.6D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.013898 1 S s 49 -2.808649 2 C s
3 -2.561792 1 S s 5 -1.901473 1 S s
84 1.209902 3 Cl s 6 1.158700 1 S s
119 1.024382 4 Cl s 51 0.767839 2 C py
2 0.456680 1 S s 134 0.428529 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010941D+01
MO Center= 8.0D-01, 1.2D-01, -5.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.605219 3 Cl s 65 -2.194702 3 Cl s
101 1.819672 4 Cl s 67 -1.680236 3 Cl s
100 -1.533187 4 Cl s 68 1.490297 3 Cl s
49 -1.305172 2 C s 22 1.272377 1 S s
102 -1.180022 4 Cl s 103 1.104030 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013583D+01
MO Center= 8.6D-01, -7.4D-03, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.609049 4 Cl s 100 -2.196264 4 Cl s
66 -1.822423 3 Cl s 102 -1.667789 4 Cl s
65 1.534200 3 Cl s 103 1.389682 4 Cl s
84 1.379026 3 Cl s 67 1.153083 3 Cl s
119 -1.099728 4 Cl s 49 -0.888752 2 C s
Vector 130 Occ=0.000000D+00 E= 1.768553D+01
MO Center= -1.8D+00, -3.9D-01, 3.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.037259 1 S py 8 -0.913611 1 S py
14 -0.716651 1 S py 12 -0.701603 1 S pz
9 0.617912 1 S pz 10 -0.572262 1 S px
7 0.504072 1 S px 15 0.484379 1 S pz
49 0.467855 2 C s 17 0.460145 1 S py
Vector 131 Occ=0.000000D+00 E= 1.781031D+01
MO Center= -1.8D+00, -3.9D-01, 3.5D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.400132 2 C s 12 1.195480 1 S pz
9 -1.044000 1 S pz 15 -0.875962 1 S pz
18 0.799520 1 S pz 11 0.593043 1 S py
84 -0.561347 3 Cl s 22 -0.521521 1 S s
8 -0.518010 1 S py 6 -0.462157 1 S s
Vector 132 Occ=0.000000D+00 E= 1.793811D+01
MO Center= -1.7D+00, -3.9D-01, 3.0D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.217340 1 S px 7 -1.052350 1 S px
13 -0.957537 1 S px 16 0.924983 1 S px
6 0.804158 1 S s 45 -0.743151 2 C s
11 0.704609 1 S py 8 -0.609044 1 S py
17 0.560904 1 S py 14 -0.557651 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364637D+01
MO Center= -1.8D-01, 6.6D-01, 7.6D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182874 2 C s 36 2.026814 2 C s
49 1.780890 2 C s 45 -0.921678 2 C s
22 -0.769697 1 S s 41 0.598863 2 C s
119 -0.506921 4 Cl s 84 -0.500349 3 Cl s
51 -0.403029 2 C py 23 -0.254593 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612838D+01
MO Center= 8.1D-01, 8.8D-02, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.013015 3 Cl py 70 1.992454 3 Cl py
109 -1.623886 4 Cl pz 106 -1.606941 4 Cl pz
76 -1.414243 3 Cl py 108 -1.301475 4 Cl py
105 -1.288173 4 Cl py 74 -1.249291 3 Cl pz
71 -1.236306 3 Cl pz 112 1.137223 4 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.617280D+01
MO Center= 8.5D-01, 3.5D-03, 3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.651169 4 Cl py 105 2.625058 4 Cl py
73 2.040718 3 Cl py 70 2.020706 3 Cl py
111 -1.868073 4 Cl py 76 -1.438154 3 Cl py
114 0.982924 4 Cl py 79 0.756256 3 Cl py
49 0.615371 2 C s 109 0.614167 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.622140D+01
MO Center= 8.3D-01, 4.6D-02, 3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.858241 3 Cl py 70 1.840896 3 Cl py
107 -1.823746 4 Cl px 104 -1.806570 4 Cl px
108 -1.388742 4 Cl py 105 -1.375701 4 Cl py
76 -1.315130 3 Cl py 110 1.290020 4 Cl px
72 1.190730 3 Cl px 69 1.179595 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.623932D+01
MO Center= 8.1D-01, 1.0D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.523399 3 Cl px 69 2.500191 3 Cl px
107 1.802413 4 Cl px 75 -1.787078 3 Cl px
104 1.785681 4 Cl px 110 -1.274777 4 Cl px
109 -1.112466 4 Cl pz 106 -1.102456 4 Cl pz
74 0.966674 3 Cl pz 71 0.957999 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.701051D+01
MO Center= 8.0D-01, 9.4D-02, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.096808 3 Cl pz 74 2.100847 3 Cl pz
104 1.713800 4 Cl px 107 1.717106 4 Cl px
77 -1.587396 3 Cl pz 69 -1.532365 3 Cl px
72 -1.535291 3 Cl px 106 1.399925 4 Cl pz
109 1.402597 4 Cl pz 110 -1.297708 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.723973D+01
MO Center= 8.2D-01, 4.5D-02, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.189837 3 Cl pz 74 2.189904 3 Cl pz
106 -2.199721 4 Cl pz 109 -2.199860 4 Cl pz
77 -1.675852 3 Cl pz 112 1.683612 4 Cl pz
104 -1.291195 4 Cl px 107 -1.291294 4 Cl px
45 -1.130077 2 C s 115 -1.134727 4 Cl pz
Vector 140 Occ=0.000000D+00 E= 1.895652D+02
MO Center= -1.8D+00, -4.0D-01, 3.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880569 1 S s 1 -1.538775 1 S s
3 -1.364891 1 S s 4 0.910891 1 S s
49 -0.634495 2 C s 5 -0.418732 1 S s
84 0.276575 3 Cl s 6 0.261412 1 S s
119 0.241055 4 Cl s 51 0.173876 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162160D+02
MO Center= 7.8D-01, 1.6D-01, -8.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.678663 3 Cl s 63 -1.349994 3 Cl s
65 -1.272546 3 Cl s 99 0.927753 4 Cl s
66 0.868774 3 Cl s 98 -0.746128 4 Cl s
100 -0.703181 4 Cl s 101 0.480038 4 Cl s
67 -0.410684 3 Cl s 68 0.357291 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162387D+02
MO Center= 8.7D-01, -3.9D-02, 6.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.678816 4 Cl s 98 -1.350027 4 Cl s
100 -1.273269 4 Cl s 64 -0.927908 3 Cl s
101 0.869896 4 Cl s 63 0.746160 3 Cl s
65 0.703864 3 Cl s 66 -0.480841 3 Cl s
102 -0.408727 4 Cl s 103 0.341433 4 Cl s
center of mass
--------------
x = -0.03596510 y = -0.02752926 z = -0.08354523
moments of inertia (a.u.)
------------------
579.377503934395 -87.712096814463 -12.287820612402
-87.712096814463 1061.015250627898 62.669136748075
-12.287820612402 62.669136748075 582.115653814105
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.008584 2.513368 2.513368 -5.018153
1 0 1 0 -0.511034 1.104405 1.104405 -2.719844
1 0 0 1 -0.180778 2.736757 2.736757 -5.654293
2 2 0 0 -42.621581 -155.177315 -155.177315 267.733048
2 1 1 0 0.090073 -23.311933 -23.311933 46.713939
2 1 0 1 0.236483 -4.365581 -4.365581 8.967645
2 0 2 0 -39.765267 -33.455704 -33.455704 27.146142
2 0 1 1 1.539526 14.866082 14.866082 -28.192637
2 0 0 2 -41.504305 -150.623408 -150.623408 259.742512
Line search:
step= 1.00 grad=-4.7D-04 hess=-2.2D-05 energy= -1357.279083 mode=negative
new step= 2.00 predicted energy= -1357.279622
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 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.77292058 -0.35547523 0.00649296
2 C 6.0000 -0.17526591 0.67168423 0.08592123
3 Cl 17.0000 0.74040060 0.26751007 -1.53751339
4 Cl 17.0000 0.89474247 -0.15268364 1.33999073
5 H 1.0000 -1.46721834 -1.13316893 -1.03286574
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 246.3029813474
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-5.8356832655 -1.5847582487 -7.1267919912
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 456.8
Time prior to 1st pass: 456.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2777608447 -1.60D+03 1.06D-03 7.34D-03 458.1
d= 0,ls=0.0,diis 2 -1357.2793979737 -1.64D-03 5.23D-04 3.74D-04 459.5
d= 0,ls=0.0,diis 3 -1357.2794974428 -9.95D-05 1.78D-04 1.51D-04 460.8
d= 0,ls=0.0,diis 4 -1357.2795203661 -2.29D-05 1.08D-04 3.50D-05 462.1
d= 0,ls=0.0,diis 5 -1357.2795260545 -5.69D-06 6.97D-05 4.75D-06 463.5
d= 0,ls=0.0,diis 6 -1357.2795271114 -1.06D-06 3.17D-05 4.43D-07 464.8
d= 0,ls=0.0,diis 7 -1357.2795272589 -1.47D-07 2.22D-05 4.20D-08 466.1
d= 0,ls=0.0,diis 8 -1357.2795272907 -3.18D-08 4.85D-06 4.20D-09 467.4
Total DFT energy = -1357.279527290721
One electron energy = -2375.256637540645
Coulomb energy = 859.725164441550
Exchange-Corr. energy = -88.051035538995
Nuclear repulsion energy = 246.302981347370
Numeric. integr. density = 57.999996558395
Total iterative time = 10.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024839D+02
MO Center= 7.4D-01, 2.7D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024805D+02
MO Center= 8.9D-01, -1.5D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972363D+01
MO Center= -1.8D+00, -3.6D-01, 6.5D-03, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045942D+01
MO Center= -1.8D-01, 6.7D-01, 8.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564162 2 C s 37 0.464397 2 C s
49 0.027817 2 C s
Vector 5 Occ=2.000000D+00 E=-9.625520D+00
MO Center= 7.4D-01, 2.7D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616121 3 Cl s 65 0.496345 3 Cl s
64 -0.327301 3 Cl s 63 -0.121985 3 Cl s
67 0.050175 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622929D+00
MO Center= 8.9D-01, -1.5D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616089 4 Cl s 100 0.496325 4 Cl s
99 -0.327294 4 Cl s 98 -0.121982 4 Cl s
102 0.050345 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.089249D+00
MO Center= -1.8D+00, -3.6D-01, 5.5D-03, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598060 1 S s 3 0.515955 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046526 1 S s 49 0.036541 2 C s
Vector 8 Occ=2.000000D+00 E=-7.349809D+00
MO Center= 7.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.052556 3 Cl pz 69 -0.601274 3 Cl px
74 0.285322 3 Cl pz 70 0.252719 3 Cl py
72 -0.162989 3 Cl px 73 0.068503 3 Cl py
77 0.039269 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347231D+00
MO Center= 9.0D-01, -1.5D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.863318 4 Cl pz 104 0.716704 4 Cl px
105 -0.523660 4 Cl py 109 0.234024 4 Cl pz
107 0.194279 4 Cl px 108 -0.141948 4 Cl py
112 0.032217 4 Cl pz 110 0.026747 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.344412D+00
MO Center= 7.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.068736 3 Cl px 71 0.530232 3 Cl pz
70 0.334416 3 Cl py 72 0.289591 3 Cl px
74 0.143675 3 Cl pz 73 0.090616 3 Cl py
75 0.038608 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.344291D+00
MO Center= 7.4D-01, 2.7D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.165931 3 Cl py 71 -0.380521 3 Cl pz
73 0.315924 3 Cl py 69 -0.176050 3 Cl px
74 -0.103110 3 Cl pz 72 -0.047702 3 Cl px
76 0.042124 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341827D+00
MO Center= 8.9D-01, -1.5D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.918895 4 Cl px 106 -0.824790 4 Cl pz
107 0.248988 4 Cl px 109 -0.223490 4 Cl pz
105 -0.102131 4 Cl py 110 0.033249 4 Cl px
112 -0.029846 4 Cl pz 108 -0.027673 4 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341552D+00
MO Center= 8.9D-01, -1.5D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.118097 4 Cl py 104 0.420037 4 Cl px
106 0.329495 4 Cl pz 108 0.302958 4 Cl py
107 0.113816 4 Cl px 109 0.089282 4 Cl pz
111 0.040422 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.010705D+00
MO Center= -1.8D+00, -3.6D-01, 6.7D-03, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.527476 1 S py 12 0.415070 1 S pz
8 0.282113 1 S py 10 0.227294 1 S px
9 0.222004 1 S pz 7 0.121571 1 S px
14 0.041684 1 S py 15 0.032689 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.008145D+00
MO Center= -1.8D+00, -3.6D-01, 7.1D-03, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.609015 1 S px 12 -0.361794 1 S pz
7 0.325998 1 S px 9 -0.193672 1 S pz
13 0.047589 1 S px 15 -0.027943 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.004620D+00
MO Center= -1.8D+00, -3.6D-01, 6.4D-03, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.473011 1 S py 12 -0.446414 1 S pz
10 -0.282390 1 S px 8 0.253412 1 S py
9 -0.239177 1 S pz 7 -0.151286 1 S px
14 0.035316 1 S py 15 -0.033407 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.818984D-01
MO Center= 4.3D-01, 1.3D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.375452 4 Cl s 103 0.343780 4 Cl s
67 0.332958 3 Cl s 68 0.304997 3 Cl s
49 -0.267359 2 C s 101 -0.255093 4 Cl s
41 0.229467 2 C s 66 -0.226356 3 Cl s
5 0.138695 1 S s 22 0.131374 1 S s
Vector 18 Occ=2.000000D+00 E=-7.135912D-01
MO Center= 7.3D-01, 1.1D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.460480 3 Cl s 68 0.421151 3 Cl s
102 -0.420280 4 Cl s 103 -0.383258 4 Cl s
66 -0.308570 3 Cl s 101 0.281643 4 Cl s
65 -0.153554 3 Cl s 100 0.140003 4 Cl s
64 0.077969 3 Cl s 99 -0.071125 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.468577D-01
MO Center= -1.2D+00, -3.1D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.561545 1 S s 6 0.363466 1 S s
4 -0.322162 1 S s 67 -0.185556 3 Cl s
3 -0.174579 1 S s 68 -0.174828 3 Cl s
102 -0.163901 4 Cl s 103 -0.155134 4 Cl s
49 -0.142788 2 C s 66 0.123003 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.656098D-01
MO Center= -1.2D-01, 1.7D-02, -5.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.383387 2 C s 45 0.343668 2 C s
103 -0.232488 4 Cl s 49 -0.218219 2 C s
102 -0.208472 4 Cl s 5 -0.202187 1 S s
68 -0.191332 3 Cl s 67 -0.168688 3 Cl s
6 -0.152230 1 S s 37 -0.136644 2 C s
Vector 21 Occ=2.000000D+00 E=-3.201728D-01
MO Center= -7.3D-01, -1.4D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.233559 1 S pz 80 -0.206602 3 Cl pz
17 0.203135 1 S py 134 -0.183590 5 H s
6 0.166415 1 S s 5 0.136210 1 S s
42 -0.135446 2 C px 71 0.134571 3 Cl pz
15 0.129235 1 S pz 68 0.128998 3 Cl s
Vector 22 Occ=2.000000D+00 E=-2.874823D-01
MO Center= 3.2D-01, 8.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.232943 3 Cl px 115 -0.218200 4 Cl pz
113 -0.190729 4 Cl px 44 0.181855 2 C pz
114 0.173465 4 Cl py 69 -0.146746 3 Cl px
106 0.143628 4 Cl pz 103 -0.142485 4 Cl s
17 -0.140510 1 S py 48 0.138496 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.633055D-01
MO Center= -2.0D-01, 4.8D-02, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.277227 2 C s 79 -0.249589 3 Cl py
16 0.236019 1 S px 6 -0.227968 1 S s
113 -0.183202 4 Cl px 114 -0.170457 4 Cl py
22 -0.164242 1 S s 5 -0.160074 1 S s
70 0.155503 3 Cl py 82 -0.150744 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.443153D-01
MO Center= 2.5D-01, 9.1D-03, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.267664 4 Cl py 80 -0.221107 3 Cl pz
115 0.189013 4 Cl pz 49 -0.179781 2 C s
105 -0.165220 4 Cl py 117 0.166005 4 Cl py
18 -0.158358 1 S pz 6 -0.155394 1 S s
79 0.142260 3 Cl py 71 0.140165 3 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.018419D-01
MO Center= 5.4D-01, -5.7D-03, 4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.355390 3 Cl py 113 -0.279204 4 Cl px
114 -0.266185 4 Cl py 82 0.249330 3 Cl py
70 -0.217669 3 Cl py 116 -0.194976 4 Cl px
117 -0.184601 4 Cl py 104 0.173636 4 Cl px
76 0.164132 3 Cl py 105 0.162723 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.815083D-01
MO Center= -1.1D-01, 4.3D-02, -5.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.373363 3 Cl px 81 0.267618 3 Cl px
16 0.246900 1 S px 69 -0.229752 3 Cl px
75 0.174379 3 Cl px 79 0.173970 3 Cl py
18 -0.162432 1 S pz 113 0.154909 4 Cl px
6 -0.142695 1 S s 82 0.134794 3 Cl py
Vector 27 Occ=2.000000D+00 E=-1.744651D-01
MO Center= 7.3D-01, 8.4D-02, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.373693 4 Cl pz 80 0.307488 3 Cl pz
118 0.270357 4 Cl pz 78 0.228989 3 Cl px
106 -0.227118 4 Cl pz 83 0.222732 3 Cl pz
71 -0.187187 3 Cl pz 81 0.181937 3 Cl px
112 0.171486 4 Cl pz 79 -0.157640 3 Cl py
Vector 28 Occ=2.000000D+00 E=-1.354588D-01
MO Center= -1.1D+00, -2.4D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.310577 1 S pz 16 0.282381 1 S px
17 -0.278002 1 S py 21 0.210531 1 S pz
113 0.211177 4 Cl px 49 0.206726 2 C s
20 -0.195555 1 S py 19 0.179466 1 S px
114 0.171278 4 Cl py 116 0.170393 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.530836D-02
MO Center= -2.3D-01, 4.3D-01, 8.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.545275 2 C s 45 0.393892 2 C s
47 0.292277 2 C py 22 -0.284174 1 S s
41 0.257942 2 C s 43 0.256740 2 C py
114 -0.220562 4 Cl py 17 -0.217435 1 S py
117 -0.183307 4 Cl py 79 -0.177592 3 Cl py
Vector 30 Occ=0.000000D+00 E= 1.286483D-01
MO Center= -2.3D+00, -1.9D+00, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.317198 1 S s 136 -4.503698 5 H s
49 -3.570394 2 C s 23 1.668628 1 S px
84 1.642092 3 Cl s 25 -1.317957 1 S pz
51 0.839250 2 C py 52 0.736270 2 C pz
85 -0.468411 3 Cl px 87 0.453242 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.584009D-01
MO Center= -5.9D-01, 4.7D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.213261 2 C s 84 -3.850895 3 Cl s
22 -3.657929 1 S s 51 -2.411492 2 C py
119 -2.422068 4 Cl s 87 -1.504532 3 Cl pz
23 -1.258345 1 S px 52 -0.997735 2 C pz
24 -0.989530 1 S py 85 0.893454 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.610199D-01
MO Center= -6.8D-01, -6.7D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.367824 3 Cl s 49 -2.573040 2 C s
23 -2.070441 1 S px 119 1.841840 4 Cl s
50 -1.761776 2 C px 87 1.636967 3 Cl pz
136 -1.584306 5 H s 24 -1.465051 1 S py
85 -1.077790 3 Cl px 22 -1.056319 1 S s
Vector 33 Occ=0.000000D+00 E= 1.662788D-01
MO Center= 6.2D-01, -5.2D-01, 2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.178322 1 S s 84 2.108195 3 Cl s
49 -2.085042 2 C s 119 -1.895488 4 Cl s
122 1.459794 4 Cl pz 136 -1.368609 5 H s
52 1.293955 2 C pz 120 1.153799 4 Cl px
50 1.132511 2 C px 51 0.776796 2 C py
Vector 34 Occ=0.000000D+00 E= 1.753529D-01
MO Center= -1.0D+00, 1.9D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.616581 2 C s 22 -4.598681 1 S s
119 -4.126801 4 Cl s 51 -2.253703 2 C py
136 1.465956 5 H s 122 1.257911 4 Cl pz
120 1.179602 4 Cl px 24 -1.045009 1 S py
84 -0.943541 3 Cl s 52 0.916530 2 C pz
Vector 35 Occ=0.000000D+00 E= 1.891566D-01
MO Center= -1.7D+00, -8.3D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.124080 1 S pz 119 1.848785 4 Cl s
52 -1.794627 2 C pz 24 -1.079521 1 S py
84 -0.955935 3 Cl s 21 -0.919518 1 S pz
22 -0.775986 1 S s 122 -0.700458 4 Cl pz
50 -0.639956 2 C px 120 -0.611169 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.026498D-01
MO Center= -5.6D-01, 2.7D-01, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.166263 2 C s 22 -7.117120 1 S s
119 -4.707381 4 Cl s 84 -4.330916 3 Cl s
136 3.804715 5 H s 51 -3.736493 2 C py
24 2.303229 1 S py 25 2.197897 1 S pz
50 1.397200 2 C px 23 -1.226262 1 S px
Vector 37 Occ=0.000000D+00 E= 2.175814D-01
MO Center= 6.2D-01, -7.7D-02, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.110482 2 C s 22 -3.412650 1 S s
119 -2.509449 4 Cl s 84 -2.150750 3 Cl s
51 -2.111812 2 C py 23 -1.648401 1 S px
85 1.180883 3 Cl px 120 1.159169 4 Cl px
87 -0.665398 3 Cl pz 45 -0.603552 2 C s
Vector 38 Occ=0.000000D+00 E= 2.247955D-01
MO Center= 6.4D-01, -3.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.442587 1 S s 121 -1.756942 4 Cl py
49 -1.733763 2 C s 136 -1.445400 5 H s
51 1.141692 2 C py 119 1.036545 4 Cl s
117 0.885591 4 Cl py 25 -0.685503 1 S pz
50 0.572341 2 C px 85 -0.421955 3 Cl px
Vector 39 Occ=0.000000D+00 E= 2.312356D-01
MO Center= 3.2D-02, 4.7D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.933028 2 C s 119 -2.272351 4 Cl s
51 -2.045180 2 C py 22 -1.983494 1 S s
87 -1.684834 3 Cl pz 84 -1.544322 3 Cl s
23 -1.406633 1 S px 136 -1.209792 5 H s
86 1.113493 3 Cl py 24 -1.088058 1 S py
Vector 40 Occ=0.000000D+00 E= 2.431312D-01
MO Center= -6.5D-01, 3.2D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.696520 2 C s 84 -3.013191 3 Cl s
50 2.262374 2 C px 119 -2.248120 4 Cl s
136 -1.888020 5 H s 122 1.727836 4 Cl pz
23 -1.508837 1 S px 51 -1.297533 2 C py
52 -1.238142 2 C pz 86 -1.231296 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.515234D-01
MO Center= 1.1D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.044473 2 C s 136 4.953488 5 H s
84 -4.395622 3 Cl s 22 -4.029737 1 S s
119 -3.592028 4 Cl s 25 2.540212 1 S pz
51 -2.447524 2 C py 50 2.195035 2 C px
24 2.045405 1 S py 120 1.268445 4 Cl px
Vector 42 Occ=0.000000D+00 E= 2.537843D-01
MO Center= 7.9D-01, 1.8D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.721530 1 S s 49 -3.366967 2 C s
136 -2.946873 5 H s 85 -2.044768 3 Cl px
119 1.959623 4 Cl s 51 1.696172 2 C py
24 -1.263820 1 S py 86 -1.212168 3 Cl py
122 -1.216239 4 Cl pz 84 1.082811 3 Cl s
Vector 43 Occ=0.000000D+00 E= 2.583077D-01
MO Center= 3.7D-01, 1.0D+00, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.867952 1 S s 49 -5.601080 2 C s
51 2.779430 2 C py 50 2.495607 2 C px
136 -2.424359 5 H s 52 2.118056 2 C pz
84 2.112636 3 Cl s 25 -1.299687 1 S pz
20 0.992364 1 S py 121 -0.958257 4 Cl py
Vector 44 Occ=0.000000D+00 E= 2.715332D-01
MO Center= -1.1D+00, -2.1D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.928766 1 S s 49 -9.359362 2 C s
136 -2.997003 5 H s 23 2.769798 1 S px
50 1.733433 2 C px 119 1.607860 4 Cl s
6 -1.405961 1 S s 51 1.184206 2 C py
52 -1.107986 2 C pz 121 0.942100 4 Cl py
Vector 45 Occ=0.000000D+00 E= 2.822584D-01
MO Center= -5.9D-01, 7.4D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -4.957162 4 Cl s 22 4.865946 1 S s
52 4.488234 2 C pz 50 2.923153 2 C px
51 -1.565411 2 C py 135 -1.431941 5 H s
24 1.410312 1 S py 23 1.365255 1 S px
84 1.230322 3 Cl s 121 -1.077411 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.878847D-01
MO Center= -3.6D-01, 3.4D-01, 6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.552818 3 Cl s 49 6.227243 2 C s
50 4.431907 2 C px 52 -3.434302 2 C pz
119 -2.315045 4 Cl s 24 2.178906 1 S py
136 2.161204 5 H s 25 1.718129 1 S pz
87 -1.482879 3 Cl pz 122 1.176404 4 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.014711D-01
MO Center= -2.7D-01, -7.3D-02, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.936845 2 C s 119 -5.753250 4 Cl s
22 -3.453820 1 S s 50 2.008368 2 C px
121 -1.904680 4 Cl py 135 1.806666 5 H s
52 1.542947 2 C pz 122 1.540566 4 Cl pz
51 -1.318618 2 C py 21 1.083083 1 S pz
Vector 48 Occ=0.000000D+00 E= 3.259401D-01
MO Center= 5.1D-01, 5.9D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.660358 2 C s 84 -9.520509 3 Cl s
119 -7.614173 4 Cl s 22 5.536592 1 S s
50 4.308948 2 C px 87 -3.043939 3 Cl pz
122 1.715195 4 Cl pz 51 -1.699608 2 C py
23 1.680253 1 S px 85 1.671487 3 Cl px
Vector 49 Occ=0.000000D+00 E= 3.689646D-01
MO Center= -6.4D-01, 6.5D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 35.686896 2 C s 22 -14.664412 1 S s
84 -12.938754 3 Cl s 119 -10.252755 4 Cl s
51 -8.708916 2 C py 23 -2.881380 1 S px
87 -2.893035 3 Cl pz 136 2.688839 5 H s
52 -2.511558 2 C pz 122 1.940525 4 Cl pz
Vector 50 Occ=0.000000D+00 E= 3.750413D-01
MO Center= 2.3D-01, 1.5D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 12.561498 4 Cl s 49 -5.418804 2 C s
84 -5.245109 3 Cl s 52 -4.747447 2 C pz
22 -4.127161 1 S s 122 -2.812246 4 Cl pz
120 -2.559851 4 Cl px 135 2.201443 5 H s
51 2.036986 2 C py 50 -1.577731 2 C px
Vector 51 Occ=0.000000D+00 E= 4.742463D-01
MO Center= -2.0D+00, -4.3D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.534222 2 C s 22 -4.898966 1 S s
84 -2.985598 3 Cl s 25 2.146115 1 S pz
23 -1.992317 1 S px 21 -1.954607 1 S pz
51 -1.616960 2 C py 136 1.618916 5 H s
19 1.231721 1 S px 52 -1.162846 2 C pz
Vector 52 Occ=0.000000D+00 E= 4.885334D-01
MO Center= -1.8D+00, -5.7D-01, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.360843 1 S s 19 2.467562 1 S px
20 1.950367 1 S py 49 -1.859793 2 C s
136 -1.652653 5 H s 119 -1.436546 4 Cl s
50 1.373004 2 C px 24 -1.243278 1 S py
84 1.183532 3 Cl s 52 0.984401 2 C pz
Vector 53 Occ=0.000000D+00 E= 4.994251D-01
MO Center= -1.8D+00, -4.2D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.774108 4 Cl s 21 1.620948 1 S pz
20 -1.554269 1 S py 25 -1.481405 1 S pz
19 1.438618 1 S px 22 1.137704 1 S s
24 0.922297 1 S py 52 0.815782 2 C pz
84 0.693814 3 Cl s 49 0.666208 2 C s
Vector 54 Occ=0.000000D+00 E= 5.350855D-01
MO Center= -5.1D-01, -2.0D-01, -5.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.749267 4 Cl s 49 -3.098294 2 C s
135 1.145298 5 H s 51 1.067737 2 C py
50 -1.057702 2 C px 122 -0.997174 4 Cl pz
22 -0.932955 1 S s 52 -0.858738 2 C pz
120 -0.700404 4 Cl px 121 0.557941 4 Cl py
Vector 55 Occ=0.000000D+00 E= 5.525744D-01
MO Center= -8.7D-01, -2.6D-01, -5.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.133559 2 C s 22 -3.140851 1 S s
135 1.181752 5 H s 23 -0.933081 1 S px
119 -0.934748 4 Cl s 21 0.912679 1 S pz
84 -0.906652 3 Cl s 51 -0.817661 2 C py
83 -0.673449 3 Cl pz 50 -0.415986 2 C px
Vector 56 Occ=0.000000D+00 E= 5.812499D-01
MO Center= -1.3D-01, -9.8D-02, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.827422 2 C s 119 -4.160628 4 Cl s
84 -2.406608 3 Cl s 51 -2.062554 2 C py
118 1.539026 4 Cl pz 22 -1.314971 1 S s
50 1.295569 2 C px 87 -1.044080 3 Cl pz
116 0.918073 4 Cl px 135 -0.762355 5 H s
Vector 57 Occ=0.000000D+00 E= 5.883611D-01
MO Center= 1.7D-01, -3.5D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.010255 2 C s 119 -2.458950 4 Cl s
135 -2.353672 5 H s 45 -1.511664 2 C s
20 -1.209734 1 S py 83 1.156051 3 Cl pz
81 -1.120797 3 Cl px 21 -1.030844 1 S pz
120 0.931641 4 Cl px 51 -0.850576 2 C py
Vector 58 Occ=0.000000D+00 E= 6.044197D-01
MO Center= -2.5D-01, -1.6D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.564617 4 Cl s 135 -2.556824 5 H s
49 2.339406 2 C s 20 -1.535318 1 S py
21 -1.381262 1 S pz 136 1.328880 5 H s
51 -1.234033 2 C py 24 0.952512 1 S py
45 0.837229 2 C s 116 0.814800 4 Cl px
Vector 59 Occ=0.000000D+00 E= 6.074935D-01
MO Center= -4.7D-02, 3.7D-02, -5.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.608282 2 C s 84 -4.406499 3 Cl s
22 -3.548735 1 S s 119 -3.429023 4 Cl s
51 -2.630442 2 C py 136 2.077749 5 H s
135 -1.830255 5 H s 83 -1.609481 3 Cl pz
20 -1.511652 1 S py 52 -1.247027 2 C pz
Vector 60 Occ=0.000000D+00 E= 6.394073D-01
MO Center= 7.6D-01, 8.2D-02, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.616052 2 C s 117 -1.315729 4 Cl py
84 -1.243428 3 Cl s 22 -0.996471 1 S s
118 -0.998487 4 Cl pz 46 -0.834663 2 C px
121 0.834560 4 Cl py 50 0.813063 2 C px
114 0.703719 4 Cl py 52 -0.667190 2 C pz
Vector 61 Occ=0.000000D+00 E= 6.441906D-01
MO Center= 8.3D-01, -7.4D-02, -3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.332084 3 Cl pz 136 -1.329970 5 H s
22 1.304191 1 S s 46 -1.109617 2 C px
81 1.063004 3 Cl px 50 1.015732 2 C px
135 1.013952 5 H s 117 1.003322 4 Cl py
87 -0.923242 3 Cl pz 118 -0.862149 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.536995D-01
MO Center= 8.6D-01, 2.5D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.290121 2 C s 22 -1.765439 1 S s
84 -1.400461 3 Cl s 116 1.384921 4 Cl px
85 1.343529 3 Cl px 81 -1.240830 3 Cl px
118 -1.133551 4 Cl pz 122 1.012855 4 Cl pz
120 -0.982123 4 Cl px 51 -0.889024 2 C py
Vector 63 Occ=0.000000D+00 E= 6.588955D-01
MO Center= 6.1D-01, 2.5D-01, -9.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.914173 2 C s 119 -2.995881 4 Cl s
22 -2.500782 1 S s 84 -2.481054 3 Cl s
51 -2.203033 2 C py 82 -1.897988 3 Cl py
86 1.415845 3 Cl py 136 1.229341 5 H s
120 0.914584 4 Cl px 79 0.836425 3 Cl py
Vector 64 Occ=0.000000D+00 E= 6.624271D-01
MO Center= 3.4D-01, 1.3D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.320889 2 C s 84 -1.142847 3 Cl s
50 1.053166 2 C px 136 0.836578 5 H s
116 0.758147 4 Cl px 19 -0.728281 1 S px
47 -0.718848 2 C py 24 0.714918 1 S py
83 -0.619971 3 Cl pz 6 -0.579348 1 S s
Vector 65 Occ=0.000000D+00 E= 6.723666D-01
MO Center= 2.3D-01, -7.4D-02, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.568004 2 C s 119 -2.902875 4 Cl s
84 -1.823347 3 Cl s 51 -1.233711 2 C py
117 -1.208489 4 Cl py 135 -1.077617 5 H s
46 1.034803 2 C px 116 0.914744 4 Cl px
81 0.903915 3 Cl px 45 0.688846 2 C s
Vector 66 Occ=0.000000D+00 E= 6.933990D-01
MO Center= 4.0D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.995587 1 S s 48 1.832655 2 C pz
119 -1.269321 4 Cl s 136 -1.124242 5 H s
83 0.929673 3 Cl pz 135 -0.678496 5 H s
49 -0.668199 2 C s 82 0.629728 3 Cl py
117 -0.630070 4 Cl py 23 0.588350 1 S px
Vector 67 Occ=0.000000D+00 E= 7.164618D-01
MO Center= 2.1D-01, -8.8D-02, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.936992 2 C s 22 -3.389723 1 S s
119 -3.100372 4 Cl s 84 -2.444427 3 Cl s
136 2.108312 5 H s 51 -1.785443 2 C py
135 -1.719027 5 H s 20 -1.405460 1 S py
21 -1.135397 1 S pz 25 1.069961 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.382479D-01
MO Center= 4.4D-01, 8.7D-02, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.296655 3 Cl s 22 1.142918 1 S s
48 1.010131 2 C pz 49 -0.967651 2 C s
119 -0.945847 4 Cl s 136 -0.574474 5 H s
97 0.566897 3 Cl d 2 21 0.504075 1 S pz
83 0.458496 3 Cl pz 118 0.416118 4 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.514631D-01
MO Center= 2.7D-01, 5.5D-02, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.389969 4 Cl s 22 -2.618398 1 S s
49 -2.542631 2 C s 136 1.107852 5 H s
50 -1.084152 2 C px 48 -0.960108 2 C pz
84 0.869086 3 Cl s 6 0.861326 1 S s
118 -0.830975 4 Cl pz 116 -0.758015 4 Cl px
Vector 70 Occ=0.000000D+00 E= 7.615253D-01
MO Center= 2.5D-01, 9.6D-02, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.923668 1 S s 84 -1.928035 3 Cl s
46 0.962967 2 C px 136 -0.923639 5 H s
48 -0.918516 2 C pz 19 0.787140 1 S px
81 0.717082 3 Cl px 49 0.686742 2 C s
83 -0.636137 3 Cl pz 135 0.563988 5 H s
Vector 71 Occ=0.000000D+00 E= 7.984106D-01
MO Center= -8.4D-01, -9.7D-02, -9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.166996 3 Cl s 6 2.349604 1 S s
49 -2.057183 2 C s 22 -1.314429 1 S s
135 -1.283978 5 H s 50 -1.074438 2 C px
46 0.992144 2 C px 5 -0.948274 1 S s
48 0.951583 2 C pz 52 0.828508 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.634621D-01
MO Center= -1.7D-01, -2.1D-02, -7.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.621740 2 C s 22 -2.013044 1 S s
84 -1.885577 3 Cl s 48 -1.114171 2 C pz
83 -0.904898 3 Cl pz 136 0.786626 5 H s
21 0.735732 1 S pz 85 0.697099 3 Cl px
117 0.646666 4 Cl py 34 -0.553839 1 S d 1
Vector 73 Occ=0.000000D+00 E= 8.806468D-01
MO Center= -3.5D-01, 7.6D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.651110 2 C s 119 -4.602264 4 Cl s
84 -4.061891 3 Cl s 22 -3.555552 1 S s
51 -1.850695 2 C py 47 -1.725795 2 C py
46 1.308950 2 C px 87 -0.956329 3 Cl pz
120 0.874185 4 Cl px 23 -0.795660 1 S px
Vector 74 Occ=0.000000D+00 E= 8.901087D-01
MO Center= 5.4D-01, 1.3D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.130420 3 Cl s 116 0.776507 4 Cl px
82 0.721623 3 Cl py 48 0.645596 2 C pz
81 -0.646378 3 Cl px 119 -0.623210 4 Cl s
134 -0.501087 5 H s 96 0.468221 3 Cl d 1
122 0.439917 4 Cl pz 47 -0.407079 2 C py
Vector 75 Occ=0.000000D+00 E= 9.050592D-01
MO Center= 2.1D-02, 3.8D-01, 9.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.067845 2 C s 84 -4.002628 3 Cl s
22 -2.987301 1 S s 6 -2.559388 1 S s
119 -2.497133 4 Cl s 51 -1.983031 2 C py
46 -1.793544 2 C px 47 -1.277084 2 C py
87 -1.203849 3 Cl pz 50 1.056640 2 C px
Vector 76 Occ=0.000000D+00 E= 9.477980D-01
MO Center= -1.1D+00, -3.3D-01, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.661402 3 Cl s 22 2.375596 1 S s
49 -1.879526 2 C s 52 1.503105 2 C pz
134 1.198618 5 H s 119 -1.188044 4 Cl s
136 -1.151533 5 H s 25 -1.121564 1 S pz
135 -1.091556 5 H s 21 0.718750 1 S pz
Vector 77 Occ=0.000000D+00 E= 9.629273D-01
MO Center= 9.9D-02, 2.3D-01, -5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.364688 2 C s 119 -3.682349 4 Cl s
84 -3.309669 3 Cl s 50 2.211130 2 C px
6 -1.971851 1 S s 46 -1.706443 2 C px
22 1.638137 1 S s 45 1.044874 2 C s
51 -0.980199 2 C py 24 0.900501 1 S py
Vector 78 Occ=0.000000D+00 E= 9.864433D-01
MO Center= -1.8D-02, 2.3D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.966724 4 Cl s 52 -2.249333 2 C pz
84 -1.989238 3 Cl s 49 -1.725946 2 C s
6 1.655580 1 S s 48 1.603722 2 C pz
22 -1.362367 1 S s 103 -1.179833 4 Cl s
68 1.116448 3 Cl s 136 0.996264 5 H s
Vector 79 Occ=0.000000D+00 E= 1.024599D+00
MO Center= -1.2D+00, -6.0D-02, -8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.899290 2 C s 84 -4.355104 3 Cl s
6 -4.288666 1 S s 22 -3.649715 1 S s
119 -3.621321 4 Cl s 51 -3.320993 2 C py
5 1.983983 1 S s 19 -1.678145 1 S px
134 1.223640 5 H s 52 -1.084365 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.065270D+00
MO Center= -1.4D+00, -6.9D-01, -5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.595592 2 C s 84 -4.301267 3 Cl s
119 -3.912450 4 Cl s 22 -3.248832 1 S s
51 -2.742656 2 C py 6 -2.499916 1 S s
87 -1.027470 3 Cl pz 141 1.020831 5 H py
5 0.975380 1 S s 19 -0.786197 1 S px
Vector 81 Occ=0.000000D+00 E= 1.095994D+00
MO Center= -9.9D-01, -5.1D-01, -6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.253427 2 C s 119 -4.436549 4 Cl s
51 -1.313965 2 C py 135 -1.295647 5 H s
45 -1.254631 2 C s 140 -1.086290 5 H px
52 1.029038 2 C pz 122 0.973398 4 Cl pz
19 0.874746 1 S px 50 0.877865 2 C px
Vector 82 Occ=0.000000D+00 E= 1.185935D+00
MO Center= -1.8D-01, 1.3D-01, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.310535 2 C s 22 -5.265554 1 S s
45 -3.513233 2 C s 6 2.320076 1 S s
23 -1.944920 1 S px 41 1.703601 2 C s
51 -1.699381 2 C py 47 1.074980 2 C py
67 1.063108 3 Cl s 102 1.045945 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.256851D+00
MO Center= -5.9D-02, 2.7D-01, -1.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.016785 2 C s 22 -1.321428 1 S s
47 -1.296866 2 C py 84 -0.773244 3 Cl s
103 -0.732923 4 Cl s 60 -0.707801 2 C d 0
62 -0.707437 2 C d 2 6 -0.691938 1 S s
51 -0.522417 2 C py 82 0.495771 3 Cl py
Vector 84 Occ=0.000000D+00 E= 1.287230D+00
MO Center= -1.8D-01, 3.5D-01, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.374901 2 C s 119 -1.079066 4 Cl s
59 -0.811036 2 C d -1 62 -0.677584 2 C d 2
22 -0.646290 1 S s 61 0.598593 2 C d 1
84 -0.586712 3 Cl s 48 0.581452 2 C pz
51 -0.556924 2 C py 34 0.456965 1 S d 1
Vector 85 Occ=0.000000D+00 E= 1.293528D+00
MO Center= 8.4D-02, 3.4D-01, -7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.582807 2 C s 84 -2.230746 3 Cl s
22 -1.008669 1 S s 45 -0.987754 2 C s
102 0.973947 4 Cl s 68 0.927150 3 Cl s
87 -0.833133 3 Cl pz 103 -0.836365 4 Cl s
60 0.748154 2 C d 0 67 -0.717482 3 Cl s
Vector 86 Occ=0.000000D+00 E= 1.334638D+00
MO Center= 1.7D-01, 8.2D-02, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.439639 3 Cl s 68 -1.745817 3 Cl s
119 -1.631460 4 Cl s 103 1.604317 4 Cl s
67 1.574724 3 Cl s 49 -1.412949 2 C s
102 -1.356986 4 Cl s 22 0.984070 1 S s
52 0.916493 2 C pz 87 0.913519 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.432538D+00
MO Center= 7.8D-02, 2.3D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.889791 2 C s 6 -3.550489 1 S s
103 -2.786168 4 Cl s 47 -2.236105 2 C py
68 -1.928828 3 Cl s 41 -1.809845 2 C s
102 1.533373 4 Cl s 19 -1.299435 1 S px
16 -1.239113 1 S px 46 -1.118230 2 C px
Vector 88 Occ=0.000000D+00 E= 1.518099D+00
MO Center= -2.0D-01, 7.7D-02, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.177387 2 C px 6 3.019713 1 S s
68 -3.021983 3 Cl s 45 2.278565 2 C s
103 -2.280792 4 Cl s 22 -1.675737 1 S s
135 -1.416976 5 H s 50 -1.285405 2 C px
83 -1.289391 3 Cl pz 58 -1.248516 2 C d -2
Vector 89 Occ=0.000000D+00 E= 1.528587D+00
MO Center= -4.7D-01, -5.5D-02, -5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.506616 4 Cl s 48 -2.259866 2 C pz
119 -2.240571 4 Cl s 46 -2.227965 2 C px
49 1.671123 2 C s 134 -1.612122 5 H s
135 -1.575235 5 H s 17 -1.485794 1 S py
142 -1.393156 5 H pz 18 -1.386055 1 S pz
Vector 90 Occ=0.000000D+00 E= 1.542563D+00
MO Center= -5.3D-01, -7.6D-02, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.041012 3 Cl s 48 2.893295 2 C pz
135 -1.930796 5 H s 103 -1.911804 4 Cl s
84 -1.774535 3 Cl s 134 -1.767705 5 H s
49 1.701642 2 C s 6 1.644262 1 S s
142 -1.461548 5 H pz 18 -1.423452 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.904491D+00
MO Center= -1.8D+00, -3.3D-01, -1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.580034 1 S py 49 1.372880 2 C s
14 -1.349174 1 S py 18 -1.047067 1 S pz
20 -1.023072 1 S py 15 0.964827 1 S pz
16 -0.848847 1 S px 13 0.718066 1 S px
21 0.696332 1 S pz 119 -0.596684 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.985116D+00
MO Center= -1.8D+00, -2.8D-01, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.346217 2 C s 18 2.788878 1 S pz
6 -1.897628 1 S s 134 1.805971 5 H s
84 -1.674266 3 Cl s 17 1.607254 1 S py
15 -1.588420 1 S pz 119 -1.566415 4 Cl s
22 -1.305058 1 S s 51 -1.159417 2 C py
Vector 93 Occ=0.000000D+00 E= 2.113298D+00
MO Center= -1.6D+00, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.642993 1 S px 6 2.349122 1 S s
22 -2.224188 1 S s 45 -2.086120 2 C s
17 1.772172 1 S py 13 -1.570620 1 S px
46 1.538407 2 C px 47 1.173070 2 C py
50 -1.046193 2 C px 14 -0.962851 1 S py
Vector 94 Occ=0.000000D+00 E= 2.381473D+00
MO Center= -1.5D+00, -3.0D-01, 6.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.091678 2 C s 28 -0.864486 1 S d 0
33 0.623025 1 S d 0 84 -0.512758 3 Cl s
26 -0.472084 1 S d -2 119 -0.444849 4 Cl s
31 0.337452 1 S d -2 111 0.331904 4 Cl py
114 -0.326413 4 Cl py 79 -0.273687 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.401771D+00
MO Center= -1.7D+00, -3.1D-01, 4.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.970157 1 S d -1 32 -0.927361 1 S d -1
134 0.866516 5 H s 6 -0.833098 1 S s
21 0.393374 1 S pz 29 0.327010 1 S d 1
22 -0.315829 1 S s 34 -0.305157 1 S d 1
33 -0.295859 1 S d 0 18 0.288540 1 S pz
Vector 96 Occ=0.000000D+00 E= 2.423649D+00
MO Center= -1.1D+00, -2.8D-01, 2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.324990 2 C s 30 0.655176 1 S d 2
114 -0.585485 4 Cl py 84 -0.581678 3 Cl s
111 0.579502 4 Cl py 22 -0.545521 1 S s
110 0.541396 4 Cl px 29 -0.536111 1 S d 1
113 -0.510591 4 Cl px 35 -0.484965 1 S d 2
Vector 97 Occ=0.000000D+00 E= 2.470153D+00
MO Center= 7.4D-01, 6.0D-02, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.013898 4 Cl pz 79 0.974631 3 Cl py
112 0.949384 4 Cl pz 76 -0.915413 3 Cl py
78 -0.887385 3 Cl px 114 -0.872259 4 Cl py
75 0.840347 3 Cl px 111 0.822528 4 Cl py
80 -0.708034 3 Cl pz 118 0.704192 4 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.478747D+00
MO Center= 2.7D-01, 1.1D-01, -9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.443352 3 Cl py 76 1.351270 3 Cl py
78 -0.962394 3 Cl px 75 0.910660 3 Cl px
82 0.877068 3 Cl py 81 0.601198 3 Cl px
136 -0.542657 5 H s 70 -0.535942 3 Cl py
86 -0.490697 3 Cl py 22 0.445710 1 S s
Vector 99 Occ=0.000000D+00 E= 2.499801D+00
MO Center= 2.0D-01, -1.5D-01, 6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.436299 4 Cl py 111 -1.297358 4 Cl py
117 -0.761114 4 Cl py 6 -0.618062 1 S s
113 0.598351 4 Cl px 110 -0.561130 4 Cl px
105 0.509641 4 Cl py 45 0.497935 2 C s
115 -0.500081 4 Cl pz 30 0.488546 1 S d 2
Vector 100 Occ=0.000000D+00 E= 2.513265D+00
MO Center= 6.0D-01, -4.6D-02, 3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.009717 2 C s 113 -1.190051 4 Cl px
110 1.092893 4 Cl px 22 -1.017504 1 S s
78 -1.021077 3 Cl px 75 0.930682 3 Cl px
84 -0.847281 3 Cl s 79 0.827390 3 Cl py
115 0.793346 4 Cl pz 76 -0.752562 3 Cl py
Vector 101 Occ=0.000000D+00 E= 2.522690D+00
MO Center= -3.8D-01, -8.4D-02, -4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.115686 3 Cl pz 77 -0.981224 3 Cl pz
22 -0.892485 1 S s 84 -0.789773 3 Cl s
49 0.756257 2 C s 83 -0.623875 3 Cl pz
114 -0.616252 4 Cl py 29 0.571117 1 S d 1
34 -0.568778 1 S d 1 111 0.541731 4 Cl py
Vector 102 Occ=0.000000D+00 E= 2.572547D+00
MO Center= -3.9D-01, -6.0D-02, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.176677 2 C px 134 -1.130618 5 H s
45 1.078369 2 C s 17 -0.972557 1 S py
31 -0.921660 1 S d -2 6 -0.886532 1 S s
16 -0.801985 1 S px 26 0.704495 1 S d -2
50 0.658402 2 C px 33 0.525550 1 S d 0
Vector 103 Occ=0.000000D+00 E= 2.585717D+00
MO Center= 4.6D-01, -5.8D-02, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.706308 2 C s 84 -0.815858 3 Cl s
113 0.591339 4 Cl px 119 -0.548433 4 Cl s
46 0.514987 2 C px 17 0.502270 1 S py
110 -0.493813 4 Cl px 134 0.485429 5 H s
115 0.441967 4 Cl pz 31 0.419877 1 S d -2
Vector 104 Occ=0.000000D+00 E= 2.601341D+00
MO Center= 6.5D-01, -3.6D-02, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.100994 2 C s 119 -0.996595 4 Cl s
115 -0.887165 4 Cl pz 48 -0.792124 2 C pz
113 -0.789494 4 Cl px 78 0.730580 3 Cl px
112 0.690972 4 Cl pz 52 0.618425 2 C pz
110 0.605614 4 Cl px 123 -0.590566 4 Cl d -2
Vector 105 Occ=0.000000D+00 E= 2.611817D+00
MO Center= 5.7D-01, 2.1D-01, -8.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.651780 2 C s 84 -1.535303 3 Cl s
22 -1.382520 1 S s 80 1.200922 3 Cl pz
77 -0.952083 3 Cl pz 136 0.815545 5 H s
119 -0.722952 4 Cl s 51 -0.704691 2 C py
52 -0.663496 2 C pz 68 0.622691 3 Cl s
Vector 106 Occ=0.000000D+00 E= 2.622912D+00
MO Center= 7.1D-01, 1.6D-02, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.693959 2 C s 119 -0.909331 4 Cl s
84 -0.733238 3 Cl s 127 -0.579746 4 Cl d 2
22 -0.513477 1 S s 51 -0.512794 2 C py
126 -0.502981 4 Cl d 1 80 0.460267 3 Cl pz
115 -0.457336 4 Cl pz 136 0.413065 5 H s
Vector 107 Occ=0.000000D+00 E= 2.633022D+00
MO Center= 4.4D-01, 1.3D-01, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.012972 2 C pz 78 -0.800428 3 Cl px
113 0.748529 4 Cl px 75 0.627578 3 Cl px
52 -0.578536 2 C pz 110 -0.576349 4 Cl px
80 0.547484 3 Cl pz 68 0.529736 3 Cl s
18 -0.492564 1 S pz 34 0.494204 1 S d 1
Vector 108 Occ=0.000000D+00 E= 2.671736D+00
MO Center= 2.7D-01, -6.0D-02, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.212263 4 Cl s 134 1.204943 5 H s
22 1.140038 1 S s 45 -1.046818 2 C s
6 0.698338 1 S s 17 0.686291 1 S py
47 0.668547 2 C py 16 0.657242 1 S px
113 -0.638749 4 Cl px 46 0.633535 2 C px
Vector 109 Occ=0.000000D+00 E= 2.699477D+00
MO Center= 3.7D-01, 4.3D-03, -5.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.208208 5 H s 6 -0.949637 1 S s
119 -0.860662 4 Cl s 135 -0.632261 5 H s
49 0.590823 2 C s 133 -0.495442 5 H s
89 0.481475 3 Cl d -1 45 0.429683 2 C s
52 0.419270 2 C pz 88 -0.406668 3 Cl d -2
Vector 110 Occ=0.000000D+00 E= 2.734544D+00
MO Center= 6.7D-01, 6.7D-02, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.257026 2 C s 22 1.168903 1 S s
115 -0.852697 4 Cl pz 46 -0.832831 2 C px
80 0.689344 3 Cl pz 112 0.634316 4 Cl pz
50 0.558824 2 C px 103 0.527519 4 Cl s
47 0.510740 2 C py 77 -0.509955 3 Cl pz
Vector 111 Occ=0.000000D+00 E= 2.758961D+00
MO Center= 6.9D-01, -2.3D-02, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.805838 2 C s 119 -1.492649 4 Cl s
84 -1.355325 3 Cl s 22 -0.932738 1 S s
51 -0.798688 2 C py 47 -0.782268 2 C py
6 -0.664116 1 S s 127 0.515442 4 Cl d 2
89 -0.499178 3 Cl d -1 124 0.500385 4 Cl d -1
Vector 112 Occ=0.000000D+00 E= 2.786151D+00
MO Center= 6.0D-01, 1.3D-01, 1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.425054 2 C pz 49 -0.866469 2 C s
68 0.761233 3 Cl s 103 -0.605857 4 Cl s
125 -0.585564 4 Cl d 0 91 -0.552540 3 Cl d 1
80 0.546926 3 Cl pz 6 0.543275 1 S s
119 0.534338 4 Cl s 52 -0.530552 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.807725D+00
MO Center= 5.0D-01, 4.5D-02, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.606577 2 C s 84 -1.870111 3 Cl s
6 -1.151162 1 S s 22 -1.152127 1 S s
134 1.133746 5 H s 48 -0.862023 2 C pz
83 -0.802351 3 Cl pz 68 -0.651796 3 Cl s
90 0.632830 3 Cl d 0 51 -0.576146 2 C py
Vector 114 Occ=0.000000D+00 E= 2.840485D+00
MO Center= -7.2D-01, -4.8D-01, -8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.414640 5 H s 49 2.732443 2 C s
6 -2.192809 1 S s 119 -1.948938 4 Cl s
133 -1.350364 5 H s 18 1.241725 1 S pz
135 -1.120418 5 H s 142 0.907465 5 H pz
17 0.848957 1 S py 84 -0.808699 3 Cl s
Vector 115 Occ=0.000000D+00 E= 2.888448D+00
MO Center= 2.3D-01, 3.3D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.282624 2 C s 45 2.396986 2 C s
119 -1.762628 4 Cl s 47 -1.605198 2 C py
103 -1.522155 4 Cl s 84 -1.494075 3 Cl s
22 -1.177068 1 S s 6 -0.971157 1 S s
68 -0.907285 3 Cl s 46 0.838918 2 C px
Vector 116 Occ=0.000000D+00 E= 3.191030D+00
MO Center= -3.3D-01, 3.9D-01, 4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.206056 2 C s 6 -2.069715 1 S s
49 -2.064863 2 C s 43 -1.496190 2 C py
16 -1.485399 1 S px 22 1.237989 1 S s
39 1.040809 2 C py 103 -0.896014 4 Cl s
42 -0.765843 2 C px 17 -0.743375 1 S py
Vector 117 Occ=0.000000D+00 E= 3.336807D+00
MO Center= 6.5D-04, 4.9D-01, 6.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.713961 2 C s 42 1.669620 2 C px
49 -1.661431 2 C s 103 -1.623377 4 Cl s
38 -1.108440 2 C px 115 1.100668 4 Cl pz
68 -1.087966 3 Cl s 80 -0.975037 3 Cl pz
46 0.825992 2 C px 17 0.732899 1 S py
Vector 118 Occ=0.000000D+00 E= 3.383485D+00
MO Center= 9.6D-03, 5.1D-01, -5.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.669482 2 C pz 68 1.603891 3 Cl s
103 -1.449104 4 Cl s 80 1.188269 3 Cl pz
40 -1.129979 2 C pz 61 -1.062008 2 C d 1
48 1.007770 2 C pz 113 0.869734 4 Cl px
78 -0.787833 3 Cl px 115 0.764152 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.595102D+00
MO Center= -1.6D-01, 6.0D-01, 5.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.113819 2 C d 2 45 0.977366 2 C s
49 -0.853071 2 C s 62 -0.776760 2 C d 2
47 -0.615234 2 C py 6 -0.521256 1 S s
22 0.514204 1 S s 103 -0.481807 4 Cl s
16 -0.422295 1 S px 119 0.404325 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.612910D+00
MO Center= -1.4D-01, 6.5D-01, 3.6D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.930996 2 C d 0 49 0.901190 2 C s
45 -0.700596 2 C s 68 0.603834 3 Cl s
80 0.588570 3 Cl pz 58 0.539999 2 C d -2
46 -0.532056 2 C px 60 0.521144 2 C d 0
84 -0.506912 3 Cl s 103 0.482080 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.634151D+00
MO Center= -1.4D-01, 6.3D-01, 8.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.896796 2 C pz 103 -0.885993 4 Cl s
59 -0.865965 2 C d -1 56 -0.750030 2 C d 1
54 0.732808 2 C d -1 68 0.703935 3 Cl s
18 -0.578955 1 S pz 113 0.533417 4 Cl px
115 0.487638 4 Cl pz 6 0.480745 1 S s
Vector 122 Occ=0.000000D+00 E= 3.738233D+00
MO Center= -1.8D-01, 5.8D-01, 9.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.140036 2 C pz 68 0.862309 3 Cl s
56 0.813104 2 C d 1 54 0.779437 2 C d -1
61 -0.734587 2 C d 1 59 -0.697747 2 C d -1
103 -0.432550 4 Cl s 80 0.363700 3 Cl pz
84 -0.347330 3 Cl s 60 -0.327905 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.742031D+00
MO Center= -1.7D-01, 6.0D-01, 4.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.533454 2 C px 6 1.440105 1 S s
58 -1.157197 2 C d -2 53 1.081555 2 C d -2
49 -1.059480 2 C s 84 0.814615 3 Cl s
16 0.704043 1 S px 119 0.652587 4 Cl s
103 -0.580561 4 Cl s 50 -0.558103 2 C px
Vector 124 Occ=0.000000D+00 E= 3.936495D+00
MO Center= -1.4D+00, -1.1D+00, -1.0D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.221674 2 C s 84 -1.299593 3 Cl s
119 -1.265005 4 Cl s 138 -0.884696 5 H py
22 -0.822985 1 S s 51 -0.757635 2 C py
139 0.740594 5 H pz 141 0.634930 5 H py
6 -0.586244 1 S s 137 0.473864 5 H px
Vector 125 Occ=0.000000D+00 E= 4.003272D+00
MO Center= -1.4D+00, -1.1D+00, -1.0D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.177538 1 S s 137 -1.013709 5 H px
140 0.795952 5 H px 142 -0.774005 5 H pz
139 0.740086 5 H pz 135 -0.644487 5 H s
136 0.507143 5 H s 49 -0.485358 2 C s
22 -0.456384 1 S s 18 -0.436674 1 S pz
Vector 126 Occ=0.000000D+00 E= 4.099875D+00
MO Center= -1.4D+00, -1.1D+00, -1.0D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.970051 2 C s 119 -1.634467 4 Cl s
135 -1.307928 5 H s 141 -0.928309 5 H py
138 0.909581 5 H py 6 0.870424 1 S s
142 -0.856882 5 H pz 139 0.725782 5 H pz
51 -0.565425 2 C py 137 0.528923 5 H px
Vector 127 Occ=0.000000D+00 E= 8.261037D+00
MO Center= -1.8D+00, -3.6D-01, -7.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.013206 1 S s 49 -2.693837 2 C s
3 -2.561558 1 S s 5 -1.897957 1 S s
6 1.140355 1 S s 84 1.124959 3 Cl s
119 1.042515 4 Cl s 51 0.739112 2 C py
2 0.456670 1 S s 134 0.428307 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010659D+01
MO Center= 7.9D-01, 1.3D-01, -6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.609026 3 Cl s 65 -2.198731 3 Cl s
101 1.811977 4 Cl s 67 -1.678753 3 Cl s
100 -1.526817 4 Cl s 68 1.482477 3 Cl s
49 -1.248200 2 C s 22 1.224756 1 S s
102 -1.174440 4 Cl s 103 1.103868 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013695D+01
MO Center= 8.5D-01, -1.9D-02, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.615421 4 Cl s 100 -2.200984 4 Cl s
66 -1.814840 3 Cl s 102 -1.674991 4 Cl s
65 1.527875 3 Cl s 103 1.405387 4 Cl s
84 1.325956 3 Cl s 67 1.147742 3 Cl s
119 -1.142596 4 Cl s 68 -0.883567 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768747D+01
MO Center= -1.8D+00, -3.6D-01, 5.6D-03, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.001610 1 S py 8 -0.882143 1 S py
12 -0.792402 1 S pz 9 0.697814 1 S pz
14 -0.692290 1 S py 15 0.547481 1 S pz
10 -0.514688 1 S px 7 0.453322 1 S px
17 0.445058 1 S py 49 0.413974 2 C s
Vector 131 Occ=0.000000D+00 E= 1.780660D+01
MO Center= -1.8D+00, -3.5D-01, 1.1D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.337214 2 C s 12 1.133201 1 S pz
9 -0.989927 1 S pz 15 -0.828469 1 S pz
18 0.747969 1 S pz 11 0.658642 1 S py
8 -0.575499 1 S py 84 -0.515019 3 Cl s
14 -0.481639 1 S py 119 -0.472562 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.793570D+01
MO Center= -1.8D+00, -3.5D-01, 6.4D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.217999 1 S px 7 -1.053161 1 S px
13 -0.956490 1 S px 16 0.917230 1 S px
6 0.762524 1 S s 45 -0.728468 2 C s
11 0.698443 1 S py 8 -0.603865 1 S py
17 0.557325 1 S py 14 -0.552055 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364742D+01
MO Center= -1.7D-01, 6.7D-01, 8.7D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182631 2 C s 36 2.026590 2 C s
49 1.790396 2 C s 45 -0.916737 2 C s
22 -0.758704 1 S s 41 0.597684 2 C s
119 -0.526883 4 Cl s 84 -0.496063 3 Cl s
51 -0.404288 2 C py 23 -0.257653 1 S px
Vector 134 Occ=0.000000D+00 E= 2.613161D+01
MO Center= 8.1D-01, 8.1D-02, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.983603 3 Cl py 70 1.963365 3 Cl py
109 -1.670464 4 Cl pz 106 -1.653102 4 Cl pz
76 -1.393679 3 Cl py 108 -1.366835 4 Cl py
105 -1.352945 4 Cl py 74 -1.200891 3 Cl pz
71 -1.188397 3 Cl pz 112 1.170046 4 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.617631D+01
MO Center= 8.4D-01, -4.6D-04, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.606429 4 Cl py 105 2.580904 4 Cl py
73 2.069554 3 Cl py 70 2.049301 3 Cl py
111 -1.837443 4 Cl py 76 -1.458752 3 Cl py
114 0.968414 4 Cl py 79 0.767953 3 Cl py
107 0.632059 4 Cl px 104 0.625801 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622317D+01
MO Center= 8.1D-01, 8.1D-02, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.866653 3 Cl py 70 1.849235 3 Cl py
107 -1.632621 4 Cl px 104 -1.617306 4 Cl px
72 1.479894 3 Cl px 69 1.466052 3 Cl px
108 -1.361131 4 Cl py 105 -1.348397 4 Cl py
76 -1.321143 3 Cl py 110 1.155332 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.623979D+01
MO Center= 8.2D-01, 8.0D-02, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.383269 3 Cl px 69 2.361322 3 Cl px
107 1.955848 4 Cl px 104 1.937748 4 Cl px
75 -1.687549 3 Cl px 110 -1.383744 4 Cl px
109 -1.254393 4 Cl pz 106 -1.243114 4 Cl pz
78 0.898305 3 Cl px 112 0.892687 4 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.701451D+01
MO Center= 7.8D-01, 1.3D-01, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.305580 3 Cl pz 74 2.310030 3 Cl pz
77 -1.744562 3 Cl pz 104 1.587671 4 Cl px
107 1.590579 4 Cl px 69 -1.577481 3 Cl px
72 -1.580485 3 Cl px 110 -1.203744 4 Cl px
75 1.193566 3 Cl px 106 1.172472 4 Cl pz
Vector 139 Occ=0.000000D+00 E= 2.725355D+01
MO Center= 8.2D-01, 5.2D-03, 3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.299530 4 Cl pz 109 2.299234 4 Cl pz
71 -1.976475 3 Cl pz 74 -1.976297 3 Cl pz
112 -1.763685 4 Cl pz 77 1.513872 3 Cl pz
104 1.438111 4 Cl px 107 1.437949 4 Cl px
115 1.202587 4 Cl pz 45 1.149766 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895640D+02
MO Center= -1.8D+00, -3.6D-01, 5.9D-03, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880546 1 S s 1 -1.538769 1 S s
3 -1.364768 1 S s 4 0.910657 1 S s
49 -0.609556 2 C s 5 -0.417890 1 S s
6 0.257394 1 S s 84 0.257499 3 Cl s
119 0.246038 4 Cl s 51 0.167709 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162128D+02
MO Center= 7.8D-01, 1.7D-01, -8.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.670112 3 Cl s 63 -1.343144 3 Cl s
65 -1.265856 3 Cl s 99 0.942970 4 Cl s
66 0.863906 3 Cl s 98 -0.758369 4 Cl s
100 -0.714686 4 Cl s 101 0.487841 4 Cl s
67 -0.407589 3 Cl s 68 0.353503 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162402D+02
MO Center= 8.6D-01, -5.1D-02, 6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.670348 4 Cl s 98 -1.343195 4 Cl s
100 -1.267011 4 Cl s 64 -0.943134 3 Cl s
101 0.865858 4 Cl s 63 0.758404 3 Cl s
65 0.715416 3 Cl s 66 -0.488740 3 Cl s
102 -0.407493 4 Cl s 103 0.342544 4 Cl s
center of mass
--------------
x = -0.05075922 y = -0.00709988 z = -0.11033126
moments of inertia (a.u.)
------------------
572.410219301607 -80.527444853102 -10.414699627089
-80.527444853102 1058.259840343132 70.578616573101
-10.414699627089 70.578616573101 586.297385770519
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.054257 2.944970 2.944970 -5.835683
1 0 1 0 -0.550204 0.517277 0.517277 -1.584758
1 0 0 1 -0.102479 3.512157 3.512157 -7.126792
2 2 0 0 -42.673796 -156.247901 -156.247901 269.822006
2 1 1 0 0.102905 -21.526027 -21.526027 43.154960
2 1 0 1 0.276864 -3.915805 -3.915805 8.108474
2 0 2 0 -39.628508 -33.430167 -33.430167 27.231826
2 0 1 1 1.601615 16.853565 16.853565 -32.105515
2 0 0 2 -41.582433 -149.034679 -149.034679 256.486926
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.350334 -0.671751 0.012270 -0.007588 -0.008075 0.002437
2 C -0.331205 1.269299 0.162368 0.007978 -0.001176 0.008285
3 Cl 1.399154 0.505521 -2.905479 0.005497 -0.001932 -0.002275
4 Cl 1.690818 -0.288530 2.532215 -0.005645 0.005902 -0.008531
5 H -2.772641 -2.141379 -1.951833 -0.000241 0.005281 0.000083
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.60 |
----------------------------------------
| WALL | 0.00 | 5.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -1357.27952729 -9.4D-04 0.01173 0.00528 0.09373 0.16647 475.5
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 1.90102 0.00798
2 Stretch 1 5 1.33361 -0.00319
3 Stretch 2 3 1.90718 0.00498
4 Stretch 2 4 1.84315 -0.01173
5 Bend 1 2 3 104.68040 0.00341
6 Bend 1 2 4 105.94153 0.00157
7 Bend 2 1 5 98.91688 -0.00292
8 Bend 3 2 4 101.86816 -0.00283
9 Torsion 3 2 1 5 11.54654 -0.00299
10 Torsion 4 2 1 5 -95.66714 -0.00174
Restricting large step in mode 1 eval= 3.1D-05 step= 5.2D+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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 475.6
Time prior to 1st pass: 475.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2782688962 -1.60D+03 1.06D-03 8.61D-03 477.0
d= 0,ls=0.0,diis 2 -1357.2801576634 -1.89D-03 5.51D-04 4.30D-04 478.3
d= 0,ls=0.0,diis 3 -1357.2802620271 -1.04D-04 1.69D-04 2.54D-04 479.7
d= 0,ls=0.0,diis 4 -1357.2802979630 -3.59D-05 1.17D-04 4.61D-05 481.1
d= 0,ls=0.0,diis 5 -1357.2803059241 -7.96D-06 6.84D-05 4.27D-06 482.4
d= 0,ls=0.0,diis 6 -1357.2803069354 -1.01D-06 2.89D-05 3.64D-07 483.8
d= 0,ls=0.0,diis 7 -1357.2803070665 -1.31D-07 1.83D-05 4.50D-08 485.2
d= 0,ls=0.0,diis 8 -1357.2803070952 -2.87D-08 5.16D-06 4.05D-09 487.2
Total DFT energy = -1357.280307095161
One electron energy = -2376.255883060426
Coulomb energy = 860.223446295973
Exchange-Corr. energy = -88.052545264621
Nuclear repulsion energy = 246.804674933913
Numeric. integr. density = 57.999996126268
Total iterative time = 11.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024833D+02
MO Center= 8.8D-01, -1.8D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024826D+02
MO Center= 7.3D-01, 3.0D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972226D+01
MO Center= -1.8D+00, -3.1D-01, -2.7D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045931D+01
MO Center= -1.5D-01, 6.8D-01, 1.0D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564165 2 C s 37 0.464389 2 C s
49 0.027954 2 C s
Vector 5 Occ=2.000000D+00 E=-9.625790D+00
MO Center= 8.7D-01, -1.8D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616080 4 Cl s 100 0.496318 4 Cl s
99 -0.327292 4 Cl s 98 -0.121980 4 Cl s
102 0.050376 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.624259D+00
MO Center= 7.3D-01, 3.0D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616131 3 Cl s 65 0.496339 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050143 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.087714D+00
MO Center= -1.8D+00, -3.2D-01, -2.8D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598072 1 S s 3 0.515959 1 S s
2 -0.320415 1 S s 1 -0.119724 1 S s
5 0.046464 1 S s 49 0.036527 2 C s
Vector 8 Occ=2.000000D+00 E=-7.350138D+00
MO Center= 8.8D-01, -1.8D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.862633 4 Cl pz 104 0.692313 4 Cl px
105 -0.556547 4 Cl py 109 0.233838 4 Cl pz
107 0.187669 4 Cl px 108 -0.150863 4 Cl py
112 0.032200 4 Cl pz 110 0.025836 4 Cl px
Vector 9 Occ=2.000000D+00 E=-7.348550D+00
MO Center= 7.3D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.068283 3 Cl pz 69 -0.577437 3 Cl px
74 0.289585 3 Cl pz 70 0.242096 3 Cl py
72 -0.156528 3 Cl px 73 0.065624 3 Cl py
77 0.039861 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.344672D+00
MO Center= 8.8D-01, -1.8D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.926613 4 Cl px 106 -0.815001 4 Cl pz
107 0.251080 4 Cl px 109 -0.220837 4 Cl pz
105 -0.110588 4 Cl py 110 0.033529 4 Cl px
108 -0.029964 4 Cl py 112 -0.029502 4 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.344381D+00
MO Center= 8.8D-01, -1.8D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.101256 4 Cl py 104 0.443385 4 Cl px
106 0.354657 4 Cl pz 108 0.298395 4 Cl py
107 0.120142 4 Cl px 109 0.096099 4 Cl pz
111 0.039814 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.343135D+00
MO Center= 7.3D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.095692 3 Cl px 71 0.556276 3 Cl pz
72 0.296895 3 Cl px 70 0.158758 3 Cl py
74 0.150732 3 Cl pz 73 0.043018 3 Cl py
75 0.039575 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.343053D+00
MO Center= 7.3D-01, 3.0D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.204694 3 Cl py 73 0.326428 3 Cl py
71 -0.288267 3 Cl pz 74 -0.078112 3 Cl pz
76 0.043526 3 Cl py 69 -0.028203 3 Cl px
Vector 14 Occ=2.000000D+00 E=-6.009237D+00
MO Center= -1.8D+00, -3.1D-01, -2.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.549600 1 S py 12 0.388877 1 S pz
8 0.293946 1 S py 10 0.221083 1 S px
9 0.207994 1 S pz 7 0.118253 1 S px
14 0.043461 1 S py 15 0.030667 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.006539D+00
MO Center= -1.8D+00, -3.1D-01, -2.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.628778 1 S px 7 0.336579 1 S px
12 -0.326283 1 S pz 9 -0.174662 1 S pz
13 0.049023 1 S px 15 -0.025129 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.003101D+00
MO Center= -1.8D+00, -3.1D-01, -2.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494796 1 S pz 11 -0.447076 1 S py
9 0.265102 1 S pz 10 0.240972 1 S px
8 -0.239520 1 S py 7 0.129099 1 S px
15 0.037025 1 S pz 14 -0.033375 1 S py
Vector 17 Occ=2.000000D+00 E=-7.841759D-01
MO Center= 4.4D-01, 1.2D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.395373 4 Cl s 103 0.361698 4 Cl s
67 0.309849 3 Cl s 68 0.284455 3 Cl s
101 -0.268513 4 Cl s 49 -0.266539 2 C s
41 0.230925 2 C s 66 -0.210872 3 Cl s
5 0.135695 1 S s 100 -0.133078 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.149633D-01
MO Center= 7.1D-01, 1.4D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.476263 3 Cl s 68 0.434622 3 Cl s
102 -0.400643 4 Cl s 103 -0.364379 4 Cl s
66 -0.319205 3 Cl s 101 0.268274 4 Cl s
65 -0.158813 3 Cl s 100 0.133315 4 Cl s
64 0.080654 3 Cl s 99 -0.067730 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.442074D-01
MO Center= -1.2D+00, -2.8D-01, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562870 1 S s 6 0.363633 1 S s
4 -0.322754 1 S s 67 -0.187220 3 Cl s
68 -0.177149 3 Cl s 3 -0.174881 1 S s
102 -0.161330 4 Cl s 103 -0.153825 4 Cl s
49 -0.140416 2 C s 66 0.124163 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.665924D-01
MO Center= -1.2D-01, 1.0D-02, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.380799 2 C s 45 0.340077 2 C s
103 -0.237348 4 Cl s 49 -0.219299 2 C s
102 -0.211606 4 Cl s 5 -0.201295 1 S s
68 -0.188288 3 Cl s 67 -0.167145 3 Cl s
6 -0.152298 1 S s 101 0.137726 4 Cl s
Vector 21 Occ=2.000000D+00 E=-3.194602D-01
MO Center= -7.1D-01, -1.3D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.222235 1 S py 18 0.213750 1 S pz
80 -0.204024 3 Cl pz 134 -0.183060 5 H s
6 0.156061 1 S s 42 -0.148515 2 C px
115 0.135373 4 Cl pz 71 0.132773 3 Cl pz
5 0.126803 1 S s 68 0.121987 3 Cl s
Vector 22 Occ=2.000000D+00 E=-2.909937D-01
MO Center= 3.7D-01, 9.9D-02, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.224793 3 Cl px 113 -0.206790 4 Cl px
44 0.194577 2 C pz 115 -0.192391 4 Cl pz
114 0.183304 4 Cl py 48 0.146532 2 C pz
69 -0.142026 3 Cl px 103 -0.140515 4 Cl s
104 0.135081 4 Cl px 106 0.127422 4 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.631943D-01
MO Center= -1.3D-01, 7.6D-02, -8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.299541 2 C s 79 -0.241625 3 Cl py
16 0.230827 1 S px 6 -0.214882 1 S s
114 -0.208008 4 Cl py 113 -0.177378 4 Cl px
22 -0.166654 1 S s 5 -0.151453 1 S s
70 0.150766 3 Cl py 82 -0.146541 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.435119D-01
MO Center= 1.8D-01, -1.1D-02, 7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.240894 4 Cl py 115 0.214159 4 Cl pz
80 -0.205688 3 Cl pz 6 -0.174804 1 S s
18 -0.158834 1 S pz 78 -0.159278 3 Cl px
49 -0.154220 2 C s 117 0.151205 4 Cl py
105 -0.148324 4 Cl py 106 -0.135783 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.029854D-01
MO Center= 5.6D-01, 1.7D-02, -7.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.367842 3 Cl py 113 -0.268721 4 Cl px
114 -0.262372 4 Cl py 82 0.257985 3 Cl py
70 -0.225715 3 Cl py 116 -0.188558 4 Cl px
117 -0.181382 4 Cl py 76 0.170210 3 Cl py
104 0.167157 4 Cl px 105 0.160065 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.772976D-01
MO Center= -6.5D-02, 3.1D-02, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.284750 3 Cl px 16 0.248882 1 S px
113 0.210712 4 Cl px 81 0.201549 3 Cl px
79 0.194087 3 Cl py 69 -0.175519 3 Cl px
116 0.156406 4 Cl px 115 -0.155376 4 Cl pz
80 -0.151521 3 Cl pz 82 0.150318 3 Cl py
Vector 27 Occ=2.000000D+00 E=-1.763626D-01
MO Center= 5.8D-01, 1.3D-01, -4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.335828 4 Cl pz 78 0.321557 3 Cl px
80 0.273543 3 Cl pz 81 0.247039 3 Cl px
118 0.238785 4 Cl pz 106 -0.203734 4 Cl pz
83 0.200967 3 Cl pz 69 -0.197074 3 Cl px
71 -0.166964 3 Cl pz 112 0.153570 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.329199D-01
MO Center= -1.2D+00, -2.3D-01, 1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.350212 1 S pz 17 -0.275351 1 S py
16 0.246659 1 S px 21 0.237574 1 S pz
49 0.207039 2 C s 113 0.207169 4 Cl px
20 -0.195097 1 S py 15 0.170011 1 S pz
116 0.167756 4 Cl px 19 0.158591 1 S px
Vector 29 Occ=2.000000D+00 E=-7.743122D-02
MO Center= -1.9D-01, 4.5D-01, 8.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.503476 2 C s 45 0.392338 2 C s
47 0.291723 2 C py 22 -0.274136 1 S s
43 0.257074 2 C py 41 0.255608 2 C s
114 -0.227708 4 Cl py 17 -0.194603 1 S py
117 -0.189057 4 Cl py 79 -0.180472 3 Cl py
Vector 30 Occ=0.000000D+00 E= 1.287864D-01
MO Center= -2.3D+00, -1.9D+00, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.015821 1 S s 136 -4.370823 5 H s
49 -3.216369 2 C s 23 1.605821 1 S px
84 1.430258 3 Cl s 25 -1.174669 1 S pz
51 0.779224 2 C py 52 0.690335 2 C pz
24 -0.608516 1 S py 87 0.437283 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.599960D-01
MO Center= -7.4D-02, 4.9D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.543574 2 C s 84 -4.382106 3 Cl s
119 -3.106591 4 Cl s 22 -2.932928 1 S s
51 -2.452512 2 C py 87 -1.856395 3 Cl pz
52 -1.093205 2 C pz 85 1.061525 3 Cl px
122 0.920112 4 Cl pz 23 -0.714993 1 S px
Vector 32 Occ=0.000000D+00 E= 1.616779D-01
MO Center= -7.6D-01, -6.0D-01, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.749774 1 S s 23 2.449900 1 S px
50 1.805044 2 C px 84 -1.806229 3 Cl s
24 1.671027 1 S py 119 -1.416580 4 Cl s
136 1.420040 5 H s 87 -1.069588 3 Cl pz
85 0.724245 3 Cl px 49 -0.696017 2 C s
Vector 33 Occ=0.000000D+00 E= 1.662380D-01
MO Center= 3.6D-01, -6.0D-01, 1.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.718214 1 S s 84 2.627829 3 Cl s
49 -2.314031 2 C s 119 -1.657700 4 Cl s
52 1.494267 2 C pz 136 -1.483045 5 H s
122 1.363846 4 Cl pz 120 1.053501 4 Cl px
87 0.854273 3 Cl pz 121 -0.812517 4 Cl py
Vector 34 Occ=0.000000D+00 E= 1.748549D-01
MO Center= -1.1D+00, 2.7D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.992238 2 C s 22 -4.626350 1 S s
119 -4.327960 4 Cl s 51 -2.393560 2 C py
136 1.433835 5 H s 122 1.254550 4 Cl pz
120 1.165990 4 Cl px 84 -1.112831 3 Cl s
24 -0.981730 1 S py 19 -0.885133 1 S px
Vector 35 Occ=0.000000D+00 E= 1.901863D-01
MO Center= -1.7D+00, -7.9D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.185542 1 S pz 119 1.957862 4 Cl s
52 -1.815284 2 C pz 21 -0.971696 1 S pz
24 -0.948141 1 S py 49 -0.930472 2 C s
84 -0.881354 3 Cl s 122 -0.687855 4 Cl pz
51 0.666850 2 C py 120 -0.645204 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.037735D-01
MO Center= -4.6D-01, 2.8D-01, -9.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.416134 2 C s 22 -6.492504 1 S s
119 -4.701143 4 Cl s 84 -4.002319 3 Cl s
136 3.653387 5 H s 51 -3.551955 2 C py
24 2.579270 1 S py 25 1.979298 1 S pz
50 1.464664 2 C px 122 1.218684 4 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.172572D-01
MO Center= 6.7D-01, -6.7D-02, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.799454 2 C s 22 -3.280535 1 S s
119 -2.484988 4 Cl s 84 -2.065702 3 Cl s
51 -2.051107 2 C py 23 -1.517605 1 S px
120 1.171723 4 Cl px 85 1.130252 3 Cl px
87 -0.662044 3 Cl pz 45 -0.547823 2 C s
Vector 38 Occ=0.000000D+00 E= 2.244650D-01
MO Center= 5.9D-01, -3.5D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.205435 1 S s 121 -1.801414 4 Cl py
136 -1.510501 5 H s 49 -1.307109 2 C s
51 1.021469 2 C py 119 0.977312 4 Cl s
117 0.882817 4 Cl py 25 -0.684628 1 S pz
50 0.605905 2 C px 120 -0.451021 4 Cl px
Vector 39 Occ=0.000000D+00 E= 2.330786D-01
MO Center= -2.8D-03, 5.7D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.919799 2 C s 119 -2.932478 4 Cl s
51 -2.453805 2 C py 22 -2.342348 1 S s
87 -1.785772 3 Cl pz 84 -1.578532 3 Cl s
23 -1.435905 1 S px 136 -1.135593 5 H s
24 -1.065724 1 S py 86 1.051674 3 Cl py
Vector 40 Occ=0.000000D+00 E= 2.424756D-01
MO Center= -6.9D-01, 3.9D-01, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.257389 2 C s 84 -2.773232 3 Cl s
119 -2.290090 4 Cl s 50 2.273236 2 C px
136 -1.980955 5 H s 122 1.552392 4 Cl pz
23 -1.441251 1 S px 86 -1.323134 3 Cl py
25 -1.173818 1 S pz 51 -1.149456 2 C py
Vector 41 Occ=0.000000D+00 E= 2.503063D-01
MO Center= 4.1D-02, 1.6D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.212201 2 C s 136 4.940315 5 H s
22 -4.441095 1 S s 84 -4.428789 3 Cl s
119 -4.361793 4 Cl s 51 -2.847740 2 C py
50 2.369089 2 C px 25 2.321248 1 S pz
24 2.211178 1 S py 86 1.314495 3 Cl py
Vector 42 Occ=0.000000D+00 E= 2.537250D-01
MO Center= 8.0D-01, 1.8D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.436344 2 C s 22 3.380249 1 S s
136 -2.308020 5 H s 85 -2.077839 3 Cl px
119 1.786147 4 Cl s 51 1.608973 2 C py
122 -1.313823 4 Cl pz 120 1.199027 4 Cl px
24 -1.118744 1 S py 86 -0.997317 3 Cl py
Vector 43 Occ=0.000000D+00 E= 2.601921D-01
MO Center= 3.5D-01, 1.0D+00, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.263493 1 S s 49 -5.064991 2 C s
52 2.816911 2 C pz 84 2.626016 3 Cl s
51 2.541876 2 C py 136 -2.413105 5 H s
50 2.340354 2 C px 25 -1.298093 1 S pz
121 -1.159149 4 Cl py 20 0.956734 1 S py
Vector 44 Occ=0.000000D+00 E= 2.713238D-01
MO Center= -1.1D+00, -1.9D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.998710 1 S s 49 -9.106532 2 C s
23 2.809605 1 S px 136 -2.783551 5 H s
50 2.146878 2 C px 6 -1.415434 1 S s
51 1.161377 2 C py 119 1.147685 4 Cl s
52 -0.855024 2 C pz 45 0.789450 2 C s
Vector 45 Occ=0.000000D+00 E= 2.818672D-01
MO Center= -5.7D-01, 7.4D-01, -8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.602533 2 C pz 22 4.086140 1 S s
119 -3.927831 4 Cl s 84 2.250163 3 Cl s
49 -1.778125 2 C s 50 1.604382 2 C px
135 -1.602351 5 H s 51 -1.553310 2 C py
23 1.381615 1 S px 86 1.310608 3 Cl py
Vector 46 Occ=0.000000D+00 E= 2.886213D-01
MO Center= -4.5D-01, 2.7D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -6.315600 3 Cl s 49 6.008096 2 C s
50 4.665555 2 C px 52 -2.909722 2 C pz
119 -2.890206 4 Cl s 24 2.467197 1 S py
136 2.260895 5 H s 25 1.674045 1 S pz
87 -1.569917 3 Cl pz 51 -1.319510 2 C py
Vector 47 Occ=0.000000D+00 E= 3.014962D-01
MO Center= -1.2D-01, -4.7D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.836298 2 C s 119 -6.904674 4 Cl s
22 -3.484252 1 S s 50 2.562961 2 C px
121 -2.118550 4 Cl py 51 -1.971243 2 C py
52 1.702093 2 C pz 122 1.666092 4 Cl pz
135 1.588324 5 H s 84 -1.506306 3 Cl s
Vector 48 Occ=0.000000D+00 E= 3.255358D-01
MO Center= 4.6D-01, 1.1D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.703967 2 C s 84 -9.440039 3 Cl s
119 -6.932579 4 Cl s 22 5.917762 1 S s
50 3.996347 2 C px 87 -3.075859 3 Cl pz
23 1.773288 1 S px 85 1.689456 3 Cl px
51 -1.533473 2 C py 122 1.486325 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.650289D-01
MO Center= -2.3D-01, 4.5D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.694710 2 C s 22 -13.929564 1 S s
84 -13.128277 3 Cl s 51 -6.450285 2 C py
52 -4.375648 2 C pz 87 -3.252504 3 Cl pz
119 -3.027876 4 Cl s 23 -2.901447 1 S px
136 2.654836 5 H s 19 -1.688605 1 S px
Vector 50 Occ=0.000000D+00 E= 3.754777D-01
MO Center= -1.6D-01, 3.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 23.087002 2 C s 119 -16.804456 4 Cl s
51 -6.220412 2 C py 122 3.539343 4 Cl pz
22 -3.209215 1 S s 120 3.001470 4 Cl px
52 2.807648 2 C pz 84 -2.272035 3 Cl s
135 -2.080573 5 H s 50 1.788895 2 C px
Vector 51 Occ=0.000000D+00 E= 4.756362D-01
MO Center= -2.0D+00, -3.5D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.140020 2 C s 22 -4.625885 1 S s
84 -2.475229 3 Cl s 25 2.014611 1 S pz
21 -1.949665 1 S pz 23 -1.783467 1 S px
51 -1.635898 2 C py 136 1.577835 5 H s
20 -1.466813 1 S py 24 1.259619 1 S py
Vector 52 Occ=0.000000D+00 E= 4.882770D-01
MO Center= -1.8D+00, -4.9D-01, -9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.187483 1 S s 19 2.564753 1 S px
119 -2.003565 4 Cl s 20 1.695294 1 S py
50 1.353370 2 C px 136 -1.290179 5 H s
24 -1.167804 1 S py 135 -0.912542 5 H s
23 -0.803548 1 S px 52 0.796222 2 C pz
Vector 53 Occ=0.000000D+00 E= 5.008977D-01
MO Center= -1.8D+00, -3.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.866183 4 Cl s 21 1.750519 1 S pz
25 -1.509203 1 S pz 20 -1.471975 1 S py
19 1.405854 1 S px 49 1.034287 2 C s
22 0.902063 1 S s 24 0.838610 1 S py
52 0.792283 2 C pz 23 -0.674212 1 S px
Vector 54 Occ=0.000000D+00 E= 5.374274D-01
MO Center= -5.5D-01, -2.0D-01, -5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.018104 2 C s 119 -4.931915 4 Cl s
51 -1.625040 2 C py 135 -1.500540 5 H s
122 1.183076 4 Cl pz 50 1.167679 2 C px
52 1.034382 2 C pz 120 0.863468 4 Cl px
20 -0.744353 1 S py 121 -0.700699 4 Cl py
Vector 55 Occ=0.000000D+00 E= 5.551603D-01
MO Center= -8.0D-01, -2.2D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.218831 2 C s 22 2.961096 1 S s
135 -1.181100 5 H s 23 0.871795 1 S px
21 -0.859605 1 S pz 84 0.796218 3 Cl s
83 0.711609 3 Cl pz 52 0.592892 2 C pz
51 0.580993 2 C py 50 0.514318 2 C px
Vector 56 Occ=0.000000D+00 E= 5.779813D-01
MO Center= -1.4D-01, -1.1D-01, 2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.297405 2 C s 119 -4.382561 4 Cl s
84 -3.097240 3 Cl s 51 -2.444709 2 C py
22 -2.242025 1 S s 118 1.563125 4 Cl pz
87 -1.223652 3 Cl pz 50 1.126032 2 C px
135 -0.897228 5 H s 116 0.872107 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.889709D-01
MO Center= 4.0D-01, -2.9D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.099675 2 C s 135 -1.751432 5 H s
45 -1.598656 2 C s 119 -1.581267 4 Cl s
83 1.247180 3 Cl pz 81 -1.076593 3 Cl px
20 -0.924803 1 S py 117 0.829079 4 Cl py
116 -0.823273 4 Cl px 120 0.818581 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.077989D-01
MO Center= 2.0D-01, 2.3D-01, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.401807 2 C s 84 -3.466124 3 Cl s
22 -2.671655 1 S s 52 -1.584045 2 C pz
83 -1.508019 3 Cl pz 51 -1.434219 2 C py
119 -1.266433 4 Cl s 136 0.960588 5 H s
122 0.824155 4 Cl pz 118 -0.685635 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.094485D-01
MO Center= -7.9D-01, -3.7D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.766258 2 C s 119 -4.409791 4 Cl s
135 -3.478796 5 H s 51 -2.613974 2 C py
84 -2.602750 3 Cl s 20 -2.432642 1 S py
136 2.290938 5 H s 22 -2.244430 1 S s
21 -1.719806 1 S pz 24 1.565849 1 S py
Vector 60 Occ=0.000000D+00 E= 6.397633D-01
MO Center= 7.8D-01, 4.2D-02, 6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.244904 2 C s 84 -1.363408 3 Cl s
117 -1.349525 4 Cl py 22 -1.332857 1 S s
118 -0.993200 4 Cl pz 121 0.888047 4 Cl py
136 0.825316 5 H s 46 -0.766885 2 C px
116 -0.748335 4 Cl px 50 0.729642 2 C px
Vector 61 Occ=0.000000D+00 E= 6.437596D-01
MO Center= 7.9D-01, -1.1D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.237465 3 Cl pz 135 1.183162 5 H s
136 -1.141648 5 H s 46 -1.043664 2 C px
118 -1.047180 4 Cl pz 50 0.960688 2 C px
81 0.933643 3 Cl px 87 -0.928557 3 Cl pz
117 0.857038 4 Cl py 116 0.763132 4 Cl px
Vector 62 Occ=0.000000D+00 E= 6.535956D-01
MO Center= 8.5D-01, 4.2D-02, -9.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.670313 2 C s 22 -1.464224 1 S s
85 1.420830 3 Cl px 81 -1.406750 3 Cl px
116 1.380329 4 Cl px 84 -1.168488 3 Cl s
120 -0.967919 4 Cl px 118 -0.958887 4 Cl pz
122 0.920971 4 Cl pz 51 -0.749605 2 C py
Vector 63 Occ=0.000000D+00 E= 6.589545D-01
MO Center= 5.7D-01, 2.4D-01, -9.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.116881 2 C s 119 -3.436242 4 Cl s
84 -3.098817 3 Cl s 22 -2.171996 1 S s
51 -2.170084 2 C py 82 -1.999293 3 Cl py
86 1.412183 3 Cl py 136 1.410257 5 H s
79 0.927497 3 Cl py 50 0.847929 2 C px
Vector 64 Occ=0.000000D+00 E= 6.617616D-01
MO Center= 3.3D-01, 1.9D-01, -3.7D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.703712 2 C s 45 -1.395798 2 C s
22 -1.255874 1 S s 50 -1.071243 2 C px
51 -1.016902 2 C py 47 0.835071 2 C py
120 0.825993 4 Cl px 116 -0.737211 4 Cl px
19 0.691547 1 S px 46 0.671053 2 C px
Vector 65 Occ=0.000000D+00 E= 6.688191D-01
MO Center= 2.5D-01, -9.2D-02, 3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.546432 2 C s 119 -2.638351 4 Cl s
84 -1.514340 3 Cl s 117 -1.426188 4 Cl py
135 -1.083111 5 H s 46 0.983259 2 C px
116 0.932217 4 Cl px 51 -0.901748 2 C py
45 0.836309 2 C s 81 0.834771 3 Cl px
Vector 66 Occ=0.000000D+00 E= 6.950766D-01
MO Center= 4.1D-01, 1.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.786138 1 S s 48 1.742837 2 C pz
119 -1.166543 4 Cl s 136 -1.006167 5 H s
83 0.919301 3 Cl pz 135 -0.721291 5 H s
49 -0.697416 2 C s 82 0.677761 3 Cl py
118 0.625448 4 Cl pz 86 -0.581780 3 Cl py
Vector 67 Occ=0.000000D+00 E= 7.140821D-01
MO Center= 1.7D-01, -1.1D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.030553 2 C s 22 -3.621367 1 S s
119 -3.019051 4 Cl s 84 -2.436869 3 Cl s
136 2.118479 5 H s 51 -1.784992 2 C py
135 -1.643525 5 H s 20 -1.447926 1 S py
21 -1.082945 1 S pz 25 1.010118 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.379087D-01
MO Center= 5.2D-01, 9.9D-02, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.431450 3 Cl s 49 1.360236 2 C s
48 -0.897417 2 C pz 22 -0.636690 1 S s
97 -0.566767 3 Cl d 2 21 -0.487005 1 S pz
51 -0.455022 2 C py 119 0.449501 4 Cl s
83 -0.442695 3 Cl pz 117 0.420379 4 Cl py
Vector 69 Occ=0.000000D+00 E= 7.533738D-01
MO Center= 2.7D-01, 1.1D-01, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.756291 4 Cl s 22 -2.655965 1 S s
49 -2.460682 2 C s 48 -1.242318 2 C pz
50 -1.062796 2 C px 136 1.064687 5 H s
118 -0.944542 4 Cl pz 116 -0.810670 4 Cl px
6 0.792574 1 S s 19 -0.667226 1 S px
Vector 70 Occ=0.000000D+00 E= 7.624547D-01
MO Center= 1.6D-01, 1.1D-01, 6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.275544 1 S s 84 -2.204734 3 Cl s
136 -1.047038 5 H s 49 1.005551 2 C s
46 0.983466 2 C px 48 -0.967598 2 C pz
19 0.829472 1 S px 83 -0.709688 3 Cl pz
81 0.693608 3 Cl px 6 -0.639844 1 S s
Vector 71 Occ=0.000000D+00 E= 7.976066D-01
MO Center= -8.7D-01, -8.6D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.863783 3 Cl s 6 2.299332 1 S s
49 -1.995649 2 C s 22 -1.286770 1 S s
135 -1.150622 5 H s 46 1.131212 2 C px
50 -1.108106 2 C px 5 -0.925617 1 S s
52 0.806340 2 C pz 48 0.795501 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.668916D-01
MO Center= -1.8D-01, 3.5D-02, -3.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.755031 2 C s 22 -2.105525 1 S s
84 -2.089292 3 Cl s 48 -1.033606 2 C pz
83 -0.892841 3 Cl pz 21 0.756721 1 S pz
85 0.717920 3 Cl px 117 0.618757 4 Cl py
136 0.619858 5 H s 51 -0.597487 2 C py
Vector 73 Occ=0.000000D+00 E= 8.792879D-01
MO Center= -3.1D-01, 6.8D-01, 2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.007855 2 C s 119 -4.588456 4 Cl s
84 -3.864154 3 Cl s 22 -2.813333 1 S s
51 -1.749929 2 C py 47 -1.659520 2 C py
46 1.273289 2 C px 87 -0.979282 3 Cl pz
120 0.934370 4 Cl px 122 0.739301 4 Cl pz
Vector 74 Occ=0.000000D+00 E= 8.879522D-01
MO Center= 4.4D-01, 2.3D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.053451 2 C s 119 -1.611175 4 Cl s
22 -1.046623 1 S s 47 -0.837781 2 C py
82 0.825345 3 Cl py 116 0.721722 4 Cl px
48 0.597258 2 C pz 122 0.589024 4 Cl pz
46 -0.558697 2 C px 134 -0.503874 5 H s
Vector 75 Occ=0.000000D+00 E= 9.004422D-01
MO Center= 7.9D-02, 3.3D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.105661 2 C s 84 -4.157371 3 Cl s
22 -2.688585 1 S s 119 -2.666988 4 Cl s
6 -2.638428 1 S s 51 -2.074416 2 C py
46 -1.739310 2 C px 87 -1.274155 3 Cl pz
47 -1.149379 2 C py 50 1.059607 2 C px
Vector 76 Occ=0.000000D+00 E= 9.474180D-01
MO Center= -7.8D-01, -1.5D-01, -6.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.087788 3 Cl s 49 -1.848903 2 C s
22 1.713039 1 S s 52 1.590651 2 C pz
136 -1.133831 5 H s 25 -1.069721 1 S pz
134 1.027570 5 H s 135 -0.917056 5 H s
24 -0.896190 1 S py 119 -0.869235 4 Cl s
Vector 77 Occ=0.000000D+00 E= 9.668450D-01
MO Center= -1.1D-01, 1.1D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.806932 4 Cl s 49 -3.356030 2 C s
84 2.329815 3 Cl s 22 -2.144720 1 S s
50 -2.037778 2 C px 6 1.687741 1 S s
46 1.590096 2 C px 135 0.978530 5 H s
45 -0.913000 2 C s 134 -0.897859 5 H s
Vector 78 Occ=0.000000D+00 E= 9.898047D-01
MO Center= -2.3D-02, 2.3D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.102085 4 Cl s 49 -2.442321 2 C s
52 -2.103249 2 C pz 48 1.714496 2 C pz
6 1.559963 1 S s 84 -1.478190 3 Cl s
103 -1.251409 4 Cl s 68 1.067190 3 Cl s
51 0.911408 2 C py 22 -0.898948 1 S s
Vector 79 Occ=0.000000D+00 E= 1.023708D+00
MO Center= -1.2D+00, -1.3D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.505523 2 C s 6 -4.246822 1 S s
119 -3.657608 4 Cl s 84 -3.617797 3 Cl s
51 -3.003960 2 C py 22 -2.810636 1 S s
5 1.977027 1 S s 19 -1.621812 1 S px
134 1.190954 5 H s 122 0.917520 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.064009D+00
MO Center= -1.4D+00, -6.6D-01, -5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.247585 2 C s 84 -4.456057 3 Cl s
119 -3.339327 4 Cl s 22 -3.265139 1 S s
51 -2.659277 2 C py 6 -2.567106 1 S s
5 1.077803 1 S s 87 -1.050907 3 Cl pz
141 1.010649 5 H py 52 -0.957651 2 C pz
Vector 81 Occ=0.000000D+00 E= 1.091458D+00
MO Center= -9.8D-01, -5.5D-01, -6.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.267197 2 C s 119 -5.635429 4 Cl s
51 -2.010262 2 C py 122 1.182938 4 Cl pz
50 1.165693 2 C px 135 -1.164498 5 H s
140 -1.127654 5 H px 45 -1.016888 2 C s
84 -0.960131 3 Cl s 22 -0.872236 1 S s
Vector 82 Occ=0.000000D+00 E= 1.187754D+00
MO Center= -1.8D-01, 1.9D-01, -9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.014207 2 C s 22 -5.218058 1 S s
45 -3.729176 2 C s 6 2.369680 1 S s
23 -2.020693 1 S px 51 -1.866017 2 C py
41 1.754542 2 C s 67 1.186550 3 Cl s
68 -1.087629 3 Cl s 47 1.049963 2 C py
Vector 83 Occ=0.000000D+00 E= 1.259870D+00
MO Center= -9.9D-02, 2.7D-01, -3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.756515 2 C s 47 -1.276424 2 C py
22 -1.143906 1 S s 62 -0.755905 2 C d 2
103 -0.691765 4 Cl s 84 -0.632606 3 Cl s
60 -0.609998 2 C d 0 6 -0.595501 1 S s
82 0.513261 3 Cl py 59 0.505948 2 C d -1
Vector 84 Occ=0.000000D+00 E= 1.291451D+00
MO Center= -1.1D-01, 4.1D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.416637 2 C s 84 -1.415430 3 Cl s
22 -1.007765 1 S s 119 -0.968016 4 Cl s
62 -0.786426 2 C d 2 51 -0.770451 2 C py
59 -0.685190 2 C d -1 61 0.599914 2 C d 1
45 -0.587787 2 C s 116 0.491833 4 Cl px
Vector 85 Occ=0.000000D+00 E= 1.298958D+00
MO Center= 8.5D-02, 3.0D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.956925 3 Cl s 68 -1.277220 3 Cl s
119 -1.278767 4 Cl s 67 1.022225 3 Cl s
49 -0.990148 2 C s 102 -0.976441 4 Cl s
45 0.891432 2 C s 103 0.845802 4 Cl s
87 0.838169 3 Cl pz 60 -0.763769 2 C d 0
Vector 86 Occ=0.000000D+00 E= 1.327695D+00
MO Center= 1.8D-01, 1.4D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.443913 3 Cl s 49 -1.975046 2 C s
68 -1.581062 3 Cl s 103 1.553812 4 Cl s
67 1.435881 3 Cl s 119 -1.429642 4 Cl s
102 -1.350696 4 Cl s 22 1.212817 1 S s
52 0.905532 2 C pz 87 0.901764 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.432972D+00
MO Center= 1.1D-01, 2.2D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.908330 2 C s 6 -3.418416 1 S s
103 -2.970428 4 Cl s 47 -2.246978 2 C py
68 -1.827455 3 Cl s 41 -1.795582 2 C s
102 1.606105 4 Cl s 16 -1.251243 1 S px
19 -1.247392 1 S px 46 -1.150489 2 C px
Vector 88 Occ=0.000000D+00 E= 1.515554D+00
MO Center= -8.4D-01, -4.5D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.322484 3 Cl s 48 2.303379 2 C pz
6 -2.099372 1 S s 135 2.076254 5 H s
134 1.963715 5 H s 49 -1.872357 2 C s
119 1.877529 4 Cl s 142 1.675585 5 H pz
103 -1.663615 4 Cl s 18 1.554537 1 S pz
Vector 89 Occ=0.000000D+00 E= 1.520829D+00
MO Center= 1.8D-01, 4.6D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.905613 2 C px 103 -3.705718 4 Cl s
68 -2.393806 3 Cl s 45 2.202705 2 C s
6 2.026423 1 S s 58 -1.667311 2 C d -2
50 -1.591395 2 C px 119 1.423162 4 Cl s
84 1.247263 3 Cl s 102 1.252033 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.548324D+00
MO Center= -5.4D-01, -8.8D-02, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.991847 2 C pz 68 2.801635 3 Cl s
103 -2.306685 4 Cl s 49 2.022636 2 C s
135 -1.950849 5 H s 6 1.880187 1 S s
84 -1.760059 3 Cl s 134 -1.702538 5 H s
142 -1.324233 5 H pz 18 -1.282606 1 S pz
Vector 91 Occ=0.000000D+00 E= 1.908285D+00
MO Center= -1.7D+00, -2.9D-01, -4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.528927 1 S py 49 1.348187 2 C s
14 -1.299771 1 S py 18 -1.188629 1 S pz
15 1.076859 1 S pz 20 -1.008776 1 S py
16 -0.773432 1 S px 21 0.771623 1 S pz
119 -0.688666 4 Cl s 13 0.649971 1 S px
Vector 92 Occ=0.000000D+00 E= 1.983797D+00
MO Center= -1.8D+00, -2.3D-01, 6.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.311647 2 C s 18 2.561787 1 S pz
6 -1.948128 1 S s 119 -1.730851 4 Cl s
134 1.715926 5 H s 17 1.688526 1 S py
84 -1.638709 3 Cl s 15 -1.493415 1 S pz
16 -1.249538 1 S px 51 -1.146093 2 C py
Vector 93 Occ=0.000000D+00 E= 2.114585D+00
MO Center= -1.6D+00, -2.2D-01, -3.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.595473 1 S px 22 -2.255707 1 S s
6 2.143410 1 S s 45 -2.062983 2 C s
17 1.884565 1 S py 13 -1.548833 1 S px
46 1.531312 2 C px 47 1.127996 2 C py
14 -0.996780 1 S py 50 -0.998039 2 C px
Vector 94 Occ=0.000000D+00 E= 2.383346D+00
MO Center= -1.5D+00, -2.6D-01, 3.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.100361 2 C s 28 -0.857804 1 S d 0
84 -0.620181 3 Cl s 33 0.608967 1 S d 0
26 -0.474467 1 S d -2 111 0.368287 4 Cl py
6 -0.360180 1 S s 114 -0.361454 4 Cl py
31 0.346619 1 S d -2 115 -0.298374 4 Cl pz
Vector 95 Occ=0.000000D+00 E= 2.407461D+00
MO Center= -1.7D+00, -2.6D-01, 2.9D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.977134 1 S d -1 32 -0.946314 1 S d -1
6 -0.874449 1 S s 134 0.865181 5 H s
21 0.385637 1 S pz 29 0.346057 1 S d 1
34 -0.315716 1 S d 1 84 0.289094 3 Cl s
18 0.283438 1 S pz 45 0.275499 2 C s
Vector 96 Occ=0.000000D+00 E= 2.425327D+00
MO Center= -1.1D+00, -2.5D-01, 2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.185364 2 C s 30 0.603913 1 S d 2
29 -0.600686 1 S d 1 110 0.569975 4 Cl px
114 -0.542214 4 Cl py 111 0.533450 4 Cl py
113 -0.535891 4 Cl px 84 -0.526753 3 Cl s
22 -0.463733 1 S s 35 -0.447869 1 S d 2
Vector 97 Occ=0.000000D+00 E= 2.468618D+00
MO Center= 7.3D-01, 5.9D-02, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.055248 4 Cl pz 79 -1.023883 3 Cl py
112 -0.981203 4 Cl pz 76 0.963423 3 Cl py
114 0.865070 4 Cl py 111 -0.818425 4 Cl py
78 0.793678 3 Cl px 75 -0.756509 3 Cl px
118 -0.716689 4 Cl pz 80 0.673127 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.483029D+00
MO Center= 4.2D-01, 1.3D-01, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.369045 3 Cl py 76 1.281149 3 Cl py
78 -0.987975 3 Cl px 75 0.935112 3 Cl px
82 0.826186 3 Cl py 114 -0.661096 4 Cl py
49 -0.640916 2 C s 111 0.620847 4 Cl py
81 0.592019 3 Cl px 136 -0.541335 5 H s
Vector 99 Occ=0.000000D+00 E= 2.498610D+00
MO Center= -1.1D-01, -1.7D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.176047 4 Cl py 111 -1.052605 4 Cl py
6 -0.632742 1 S s 113 0.633468 4 Cl px
117 -0.605050 4 Cl py 35 -0.588807 1 S d 2
45 0.587000 2 C s 110 -0.589241 4 Cl px
30 0.582067 1 S d 2 115 -0.493912 4 Cl pz
Vector 100 Occ=0.000000D+00 E= 2.513701D+00
MO Center= 5.4D-01, -3.0D-02, -6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.994239 2 C s 113 -1.108576 4 Cl px
110 1.013793 4 Cl px 22 -1.003127 1 S s
78 -0.988694 3 Cl px 75 0.905180 3 Cl px
79 0.895975 3 Cl py 84 -0.848042 3 Cl s
76 -0.816602 3 Cl py 115 0.736878 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.514439D+00
MO Center= -2.5D-01, -7.0D-02, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.029604 3 Cl pz 77 -0.918619 3 Cl pz
114 -0.870460 4 Cl py 111 0.777079 4 Cl py
22 -0.573190 1 S s 83 -0.573606 3 Cl pz
78 0.570566 3 Cl px 29 0.534198 1 S d 1
34 -0.517434 1 S d 1 75 -0.515952 3 Cl px
Vector 102 Occ=0.000000D+00 E= 2.577917D+00
MO Center= -3.0D-01, -2.0D-02, -2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.046464 2 C px 134 1.002975 5 H s
45 -0.983240 2 C s 17 0.932005 1 S py
31 0.897823 1 S d -2 6 0.763921 1 S s
16 0.712311 1 S px 26 -0.691075 1 S d -2
50 -0.611192 2 C px 88 -0.514015 3 Cl d -2
Vector 103 Occ=0.000000D+00 E= 2.584591D+00
MO Center= 4.7D-01, -6.2D-02, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.162256 2 C s 113 0.593761 4 Cl px
134 0.570584 5 H s 84 -0.565970 3 Cl s
46 0.557978 2 C px 115 0.549258 4 Cl pz
17 0.497871 1 S py 110 -0.493300 4 Cl px
112 -0.462046 4 Cl pz 125 -0.424068 4 Cl d 0
Vector 104 Occ=0.000000D+00 E= 2.602207D+00
MO Center= 5.3D-01, -3.4D-02, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.984432 2 C pz 78 -0.909433 3 Cl px
113 0.855099 4 Cl px 52 -0.819865 2 C pz
119 0.788388 4 Cl s 115 0.729699 4 Cl pz
75 0.718779 3 Cl px 80 0.720227 3 Cl pz
110 -0.656799 4 Cl px 84 -0.641951 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.608656D+00
MO Center= 6.1D-01, 2.0D-01, -8.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.974616 2 C s 84 -1.608983 3 Cl s
22 -1.546530 1 S s 80 1.196653 3 Cl pz
77 -0.958885 3 Cl pz 119 -0.861827 4 Cl s
136 0.777618 5 H s 51 -0.767993 2 C py
52 -0.638651 2 C pz 92 -0.635218 3 Cl d 2
Vector 106 Occ=0.000000D+00 E= 2.622148D+00
MO Center= 6.2D-01, 2.0D-02, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.692676 2 C s 119 -0.995222 4 Cl s
84 -0.745510 3 Cl s 127 -0.549756 4 Cl d 2
51 -0.519378 2 C py 126 -0.508949 4 Cl d 1
46 -0.465016 2 C px 80 0.451515 3 Cl pz
92 0.431354 3 Cl d 2 115 -0.414540 4 Cl pz
Vector 107 Occ=0.000000D+00 E= 2.629663D+00
MO Center= 5.3D-01, 1.5D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.858714 2 C pz 78 -0.666675 3 Cl px
113 0.644366 4 Cl px 88 0.527854 3 Cl d -2
75 0.524373 3 Cl px 110 -0.495442 4 Cl px
89 0.486426 3 Cl d -1 119 0.462720 4 Cl s
52 -0.419655 2 C pz 124 0.412331 4 Cl d -1
Vector 108 Occ=0.000000D+00 E= 2.675098D+00
MO Center= 2.5D-01, -3.8D-02, 6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.177412 4 Cl s 134 1.142065 5 H s
22 1.125711 1 S s 45 -1.069579 2 C s
17 0.749290 1 S py 6 0.723529 1 S s
46 0.709553 2 C px 16 0.689361 1 S px
47 0.679804 2 C py 113 -0.652241 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.706376D+00
MO Center= 4.1D-01, 4.2D-02, -5.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -1.037729 5 H s 119 0.975038 4 Cl s
6 0.871351 1 S s 49 -0.715186 2 C s
135 0.562067 5 H s 89 -0.493251 3 Cl d -1
48 0.486342 2 C pz 127 -0.452451 4 Cl d 2
52 -0.435752 2 C pz 88 0.421134 3 Cl d -2
Vector 110 Occ=0.000000D+00 E= 2.741832D+00
MO Center= 6.6D-01, 8.0D-02, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.183272 1 S s 49 -1.182130 2 C s
46 -0.829876 2 C px 115 -0.824296 4 Cl pz
80 0.686993 3 Cl pz 112 0.616131 4 Cl pz
50 0.583317 2 C px 77 -0.507080 3 Cl pz
47 0.497957 2 C py 103 0.493150 4 Cl s
Vector 111 Occ=0.000000D+00 E= 2.758878D+00
MO Center= 7.3D-01, 3.5D-02, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.394566 2 C s 119 -1.865977 4 Cl s
84 -1.556345 3 Cl s 51 -0.970303 2 C py
22 -0.934239 1 S s 6 -0.917896 1 S s
47 -0.843848 2 C py 46 -0.584191 2 C px
50 0.526731 2 C px 89 -0.518520 3 Cl d -1
Vector 112 Occ=0.000000D+00 E= 2.782227D+00
MO Center= 5.8D-01, 7.6D-02, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.229694 2 C pz 68 0.644499 3 Cl s
125 -0.629082 4 Cl d 0 119 0.590634 4 Cl s
52 -0.571927 2 C pz 103 -0.541089 4 Cl s
80 0.520312 3 Cl pz 130 0.520559 4 Cl d 0
134 -0.512834 5 H s 91 -0.486815 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.806292D+00
MO Center= 4.9D-01, 1.2D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.124251 2 C s 84 -1.591580 3 Cl s
48 -1.077394 2 C pz 6 -1.002609 1 S s
22 -1.004225 1 S s 134 0.923211 5 H s
68 -0.828821 3 Cl s 83 -0.832680 3 Cl pz
45 0.705854 2 C s 90 0.675069 3 Cl d 0
Vector 114 Occ=0.000000D+00 E= 2.841946D+00
MO Center= -8.9D-01, -6.2D-01, -7.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.519319 5 H s 49 2.930299 2 C s
6 -2.276888 1 S s 119 -1.960581 4 Cl s
133 -1.420361 5 H s 135 -1.216994 5 H s
18 1.120541 1 S pz 84 -0.970771 3 Cl s
17 0.957137 1 S py 142 0.849380 5 H pz
Vector 115 Occ=0.000000D+00 E= 2.896504D+00
MO Center= 2.7D-01, 3.1D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.675516 2 C s 45 2.372330 2 C s
103 -1.632283 4 Cl s 119 -1.604835 4 Cl s
47 -1.538011 2 C py 84 -1.166147 3 Cl s
22 -0.989958 1 S s 46 0.894373 2 C px
68 -0.876498 3 Cl s 43 0.732430 2 C py
Vector 116 Occ=0.000000D+00 E= 3.186731D+00
MO Center= -3.0D-01, 4.1D-01, 5.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.242017 2 C s 49 -2.440402 2 C s
6 -1.821384 1 S s 43 -1.498099 2 C py
16 -1.419941 1 S px 22 1.226326 1 S s
39 1.038602 2 C py 103 -0.933364 4 Cl s
119 0.812018 4 Cl s 17 -0.792779 1 S py
Vector 117 Occ=0.000000D+00 E= 3.330911D+00
MO Center= 4.3D-03, 5.1D-01, 8.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.682794 2 C s 42 1.674042 2 C px
49 -1.617994 2 C s 103 -1.530876 4 Cl s
68 -1.178709 3 Cl s 38 -1.109137 2 C px
80 -1.058181 3 Cl pz 115 1.037443 4 Cl pz
46 0.801865 2 C px 17 0.767493 1 S py
Vector 118 Occ=0.000000D+00 E= 3.387010D+00
MO Center= 3.0D-02, 5.3D-01, -5.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.680030 2 C pz 103 -1.661724 4 Cl s
68 1.469451 3 Cl s 40 -1.127278 2 C pz
80 1.117213 3 Cl pz 61 -1.069631 2 C d 1
48 1.027994 2 C pz 113 0.931156 4 Cl px
115 0.880780 4 Cl pz 49 -0.815541 2 C s
Vector 119 Occ=0.000000D+00 E= 3.591244D+00
MO Center= -1.4D-01, 6.2D-01, 6.4D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.115684 2 C d 2 45 0.928211 2 C s
49 -0.916193 2 C s 62 -0.782609 2 C d 2
47 -0.588198 2 C py 22 0.515265 1 S s
6 -0.504882 1 S s 119 0.431015 4 Cl s
16 -0.425501 1 S px 103 -0.415585 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.615961D+00
MO Center= -1.2D-01, 6.6D-01, 2.4D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.957013 2 C s 55 -0.823451 2 C d 0
68 0.694032 3 Cl s 45 -0.657501 2 C s
80 0.646400 3 Cl pz 58 0.573364 2 C d -2
84 -0.545312 3 Cl s 46 -0.541968 2 C px
53 -0.504148 2 C d -2 54 0.500195 2 C d -1
Vector 121 Occ=0.000000D+00 E= 3.637209D+00
MO Center= -1.1D-01, 6.4D-01, 1.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.095214 4 Cl s 48 -0.850079 2 C pz
59 0.771009 2 C d -1 56 0.764357 2 C d 1
115 -0.639329 4 Cl pz 113 -0.586072 4 Cl px
54 -0.580666 2 C d -1 55 -0.547948 2 C d 0
68 -0.517111 3 Cl s 18 0.472654 1 S pz
Vector 122 Occ=0.000000D+00 E= 3.739654D+00
MO Center= -1.2D-01, 6.5D-01, 1.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.056228 2 C px 68 -1.010292 3 Cl s
48 -0.890833 2 C pz 84 0.768819 3 Cl s
6 0.754063 1 S s 49 -0.718678 2 C s
56 -0.706855 2 C d 1 58 -0.697436 2 C d -2
61 0.652872 2 C d 1 60 0.618009 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.741652D+00
MO Center= -2.0D-01, 5.6D-01, 5.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.272168 1 S s 46 1.069776 2 C px
53 0.898188 2 C d -2 58 -0.885466 2 C d -2
48 0.812888 2 C pz 103 -0.712374 4 Cl s
49 -0.627377 2 C s 54 0.625402 2 C d -1
59 -0.608747 2 C d -1 119 0.579637 4 Cl s
Vector 124 Occ=0.000000D+00 E= 3.941364D+00
MO Center= -1.5D+00, -1.2D+00, -9.9D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.375728 2 C s 84 -1.438654 3 Cl s
119 -1.257523 4 Cl s 22 -0.856871 1 S s
138 -0.843075 5 H py 139 0.834834 5 H pz
51 -0.796154 2 C py 141 0.611467 5 H py
6 -0.604087 1 S s 142 -0.521822 5 H pz
Vector 125 Occ=0.000000D+00 E= 3.996423D+00
MO Center= -1.4D+00, -1.1D+00, -9.8D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.189672 1 S s 137 -1.065720 5 H px
49 -0.934901 2 C s 140 0.816522 5 H px
142 -0.682629 5 H pz 119 0.661022 4 Cl s
139 0.644417 5 H pz 135 -0.600228 5 H s
136 0.462066 5 H s 134 -0.432691 5 H s
Vector 126 Occ=0.000000D+00 E= 4.087282D+00
MO Center= -1.4D+00, -1.1D+00, -9.7D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.443581 2 C s 119 -1.737184 4 Cl s
135 -1.316672 5 H s 141 -0.973277 5 H py
6 0.946657 1 S s 138 0.949299 5 H py
142 -0.815841 5 H pz 139 0.708742 5 H pz
51 -0.682494 2 C py 137 0.487021 5 H px
Vector 127 Occ=0.000000D+00 E= 8.259155D+00
MO Center= -1.8D+00, -3.2D-01, -4.0D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.011368 1 S s 49 -2.689493 2 C s
3 -2.560962 1 S s 5 -1.893102 1 S s
6 1.138660 1 S s 119 1.109092 4 Cl s
84 1.085005 3 Cl s 51 0.740988 2 C py
2 0.456647 1 S s 134 0.410950 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010749D+01
MO Center= 7.7D-01, 1.7D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.740027 3 Cl s 65 -2.309297 3 Cl s
67 -1.760890 3 Cl s 101 1.607811 4 Cl s
68 1.545035 3 Cl s 100 -1.354078 4 Cl s
49 -1.262792 2 C s 22 1.173300 1 S s
102 -1.048750 4 Cl s 103 1.010738 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013262D+01
MO Center= 8.4D-01, -5.9D-02, 6.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.746503 4 Cl s 100 -2.311491 4 Cl s
102 -1.759452 4 Cl s 66 -1.607527 3 Cl s
103 1.489992 4 Cl s 65 1.354310 3 Cl s
84 1.227495 3 Cl s 119 -1.170117 4 Cl s
67 1.008576 3 Cl s 22 0.798421 1 S s
Vector 130 Occ=0.000000D+00 E= 1.769049D+01
MO Center= -1.8D+00, -3.1D-01, -2.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.956088 1 S py 12 -0.883229 1 S pz
8 -0.841960 1 S py 9 0.777715 1 S pz
14 -0.661270 1 S py 15 0.610656 1 S pz
10 -0.449820 1 S px 17 0.426206 1 S py
7 0.396145 1 S px 18 -0.385645 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.779990D+01
MO Center= -1.8D+00, -3.1D-01, -2.3D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.347234 2 C s 12 1.048527 1 S pz
9 -0.916482 1 S pz 15 -0.763878 1 S pz
11 0.686759 1 S py 18 0.676296 1 S pz
8 -0.600444 1 S py 10 -0.598707 1 S px
119 -0.528019 4 Cl s 7 0.523151 1 S px
Vector 132 Occ=0.000000D+00 E= 1.793619D+01
MO Center= -1.8D+00, -3.1D-01, -2.7D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.183461 1 S px 7 -1.023342 1 S px
13 -0.929303 1 S px 16 0.887198 1 S px
11 0.735845 1 S py 45 -0.713322 2 C s
6 0.678974 1 S s 8 -0.636282 1 S py
17 0.600943 1 S py 14 -0.581606 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364945D+01
MO Center= -1.5D-01, 6.8D-01, 1.0D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182585 2 C s 36 2.026381 2 C s
49 1.802051 2 C s 45 -0.915370 2 C s
22 -0.754568 1 S s 41 0.597849 2 C s
119 -0.544131 4 Cl s 84 -0.489369 3 Cl s
51 -0.406074 2 C py 23 -0.260646 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612921D+01
MO Center= 8.0D-01, 7.5D-02, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.901796 3 Cl py 70 1.882324 3 Cl py
109 -1.738152 4 Cl pz 106 -1.720135 4 Cl pz
108 -1.390318 4 Cl py 105 -1.376194 4 Cl py
76 -1.335778 3 Cl py 112 1.218039 4 Cl pz
74 -1.171298 3 Cl pz 71 -1.159089 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.618132D+01
MO Center= 8.3D-01, -2.7D-05, 2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.542318 4 Cl py 105 2.517613 4 Cl py
73 2.085581 3 Cl py 70 2.065239 3 Cl py
111 -1.793502 4 Cl py 76 -1.470473 3 Cl py
114 0.948005 4 Cl py 107 0.843580 4 Cl px
104 0.835298 4 Cl px 79 0.775359 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.622299D+01
MO Center= 8.0D-01, 1.1D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.903393 3 Cl py 70 1.885608 3 Cl py
72 1.572588 3 Cl px 69 1.557852 3 Cl px
107 -1.561084 4 Cl px 104 -1.546476 4 Cl px
108 -1.357683 4 Cl py 76 -1.347028 3 Cl py
105 -1.345027 4 Cl py 75 -1.113026 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.624083D+01
MO Center= 8.1D-01, 7.5D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.325098 3 Cl px 69 2.303686 3 Cl px
107 1.967669 4 Cl px 104 1.949545 4 Cl px
75 -1.646388 3 Cl px 110 -1.392768 4 Cl px
109 -1.308885 4 Cl pz 106 -1.297116 4 Cl pz
112 0.931101 4 Cl pz 78 0.876485 3 Cl px
Vector 138 Occ=0.000000D+00 E= 2.701093D+01
MO Center= 7.7D-01, 1.7D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.457469 3 Cl pz 74 2.462286 3 Cl pz
77 -1.859140 3 Cl pz 69 -1.579522 3 Cl px
72 -1.582606 3 Cl px 104 1.478182 4 Cl px
107 1.480831 4 Cl px 80 1.228853 3 Cl pz
75 1.194632 3 Cl px 110 -1.121820 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727665D+01
MO Center= 8.2D-01, -2.8D-02, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.370128 4 Cl pz 109 2.369282 4 Cl pz
71 -1.820540 3 Cl pz 74 -1.820128 3 Cl pz
112 -1.821095 4 Cl pz 104 1.499268 4 Cl px
107 1.498711 4 Cl px 77 1.394813 3 Cl pz
115 1.251436 4 Cl pz 45 1.172039 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895610D+02
MO Center= -1.8D+00, -3.2D-01, -2.8D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880490 1 S s 1 -1.538757 1 S s
3 -1.364475 1 S s 4 0.910086 1 S s
49 -0.609581 2 C s 5 -0.416602 1 S s
119 0.262001 4 Cl s 6 0.256606 1 S s
84 0.248511 3 Cl s 51 0.168451 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162137D+02
MO Center= 7.5D-01, 2.4D-01, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.782284 3 Cl s 63 -1.433358 3 Cl s
65 -1.350852 3 Cl s 66 0.921839 3 Cl s
99 0.708487 4 Cl s 98 -0.569780 4 Cl s
100 -0.537063 4 Cl s 67 -0.434035 3 Cl s
68 0.372496 3 Cl s 101 0.366814 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162361D+02
MO Center= 8.6D-01, -1.1D-01, 9.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.782525 4 Cl s 98 -1.433410 4 Cl s
100 -1.352051 4 Cl s 101 0.923935 4 Cl s
64 -0.708570 3 Cl s 63 0.569797 3 Cl s
65 0.537359 3 Cl s 102 -0.435394 4 Cl s
103 0.371056 4 Cl s 66 -0.366820 3 Cl s
center of mass
--------------
x = -0.05765003 y = 0.01982342 z = -0.13525656
moments of inertia (a.u.)
------------------
575.557496064928 -73.424375652649 -12.847324937414
-73.424375652649 1051.181923876834 79.759355587137
-12.847324937414 79.759355587137 579.357014230638
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.100885 3.155568 3.155568 -6.210251
1 0 1 0 -0.596829 -0.248485 -0.248485 -0.099859
1 0 0 1 -0.036356 4.235429 4.235429 -8.507215
2 2 0 0 -42.738376 -154.198430 -154.198430 265.658484
2 1 1 0 0.131098 -19.769581 -19.769581 39.670261
2 1 0 1 0.355133 -4.528737 -4.528737 9.412607
2 0 2 0 -39.442651 -33.857109 -33.857109 28.271567
2 0 1 1 1.649845 19.178875 19.178875 -36.707905
2 0 0 2 -41.701699 -149.561599 -149.561599 257.421498
Line search:
step= 1.00 grad=-1.1D-03 hess= 3.6D-04 energy= -1357.280307 mode=downhill
new step= 1.60 predicted energy= -1357.280434
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 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76014005 -0.29292459 -0.04887341
2 C 6.0000 -0.14255155 0.69105206 0.10734930
3 Cl 17.0000 0.73258098 0.32306005 -1.55567363
4 Cl 17.0000 0.86346427 -0.19486613 1.32915231
5 H 1.0000 -1.47361540 -1.22845490 -0.96992879
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 247.1147900343
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.3464488347 0.7754692263 -9.3705273441
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 487.7
Time prior to 1st pass: 487.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2797164674 -1.60D+03 6.25D-04 2.97D-03 489.7
d= 0,ls=0.0,diis 2 -1357.2803681535 -6.52D-04 3.23D-04 1.49D-04 491.2
d= 0,ls=0.0,diis 3 -1357.2804034914 -3.53D-05 9.36D-05 8.69D-05 492.5
d= 0,ls=0.0,diis 4 -1357.2804156181 -1.21D-05 6.25D-05 1.59D-05 493.9
d= 0,ls=0.0,diis 5 -1357.2804182930 -2.67D-06 3.48D-05 1.46D-06 495.2
d= 0,ls=0.0,diis 6 -1357.2804186143 -3.21D-07 1.40D-05 1.14D-07 496.5
d= 0,ls=0.0,diis 7 -1357.2804186517 -3.74D-08 8.82D-06 1.35D-08 497.8
Total DFT energy = -1357.280418651718
One electron energy = -2376.873045639221
Coulomb energy = 860.531467632356
Exchange-Corr. energy = -88.053630679184
Nuclear repulsion energy = 247.114790034331
Numeric. integr. density = 57.999996912809
Total iterative time = 10.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024850D+02
MO Center= 8.6D-01, -1.9D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024817D+02
MO Center= 7.3D-01, 3.2D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972139D+01
MO Center= -1.8D+00, -2.9D-01, -4.9D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045934D+01
MO Center= -1.4D-01, 6.9D-01, 1.1D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564166 2 C s 37 0.464385 2 C s
49 0.028143 2 C s
Vector 5 Occ=2.000000D+00 E=-9.627614D+00
MO Center= 8.6D-01, -1.9D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616080 4 Cl s 100 0.496317 4 Cl s
99 -0.327292 4 Cl s 98 -0.121981 4 Cl s
102 0.050393 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.623371D+00
MO Center= 7.3D-01, 3.2D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616139 3 Cl s 65 0.496340 3 Cl s
64 -0.327302 3 Cl s 63 -0.121985 3 Cl s
67 0.050128 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.086747D+00
MO Center= -1.8D+00, -2.9D-01, -5.0D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598080 1 S s 3 0.515960 1 S s
2 -0.320415 1 S s 1 -0.119724 1 S s
5 0.046434 1 S s 49 0.036756 2 C s
Vector 8 Occ=2.000000D+00 E=-7.351990D+00
MO Center= 8.6D-01, -2.0D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.861985 4 Cl pz 104 0.677738 4 Cl px
105 -0.575162 4 Cl py 109 0.233663 4 Cl pz
107 0.183718 4 Cl px 108 -0.155909 4 Cl py
112 0.032181 4 Cl pz 110 0.025291 4 Cl px
Vector 9 Occ=2.000000D+00 E=-7.347661D+00
MO Center= 7.3D-01, 3.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.077364 3 Cl pz 69 -0.564023 3 Cl px
74 0.292046 3 Cl pz 70 0.233316 3 Cl py
72 -0.152892 3 Cl px 73 0.063244 3 Cl py
77 0.040204 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.346488D+00
MO Center= 8.6D-01, -1.9D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.930420 4 Cl px 106 -0.809722 4 Cl pz
107 0.252111 4 Cl px 109 -0.219407 4 Cl pz
105 -0.117180 4 Cl py 110 0.033668 4 Cl px
108 -0.031751 4 Cl py 112 -0.029316 4 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.346187D+00
MO Center= 8.6D-01, -1.9D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.090946 4 Cl py 104 0.457722 4 Cl px
106 0.368053 4 Cl pz 108 0.295601 4 Cl py
107 0.124027 4 Cl px 109 0.099729 4 Cl pz
111 0.039442 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.342242D+00
MO Center= 7.3D-01, 3.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.094103 3 Cl px 71 0.580419 3 Cl pz
72 0.296464 3 Cl px 74 0.157273 3 Cl pz
75 0.039516 3 Cl px 70 -0.035243 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.342173D+00
MO Center= 7.3D-01, 3.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.216317 3 Cl py 73 0.329577 3 Cl py
71 -0.190111 3 Cl pz 69 0.140035 3 Cl px
74 -0.051516 3 Cl pz 76 0.043946 3 Cl py
72 0.037946 3 Cl px
Vector 14 Occ=2.000000D+00 E=-6.008305D+00
MO Center= -1.8D+00, -2.9D-01, -4.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.561592 1 S py 12 0.373094 1 S pz
8 0.300361 1 S py 10 0.218101 1 S px
9 0.199553 1 S pz 7 0.116661 1 S px
14 0.044431 1 S py 15 0.029452 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.005537D+00
MO Center= -1.8D+00, -2.9D-01, -4.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.639330 1 S px 7 0.342229 1 S px
12 -0.302186 1 S pz 9 -0.161761 1 S pz
13 0.049784 1 S px 11 -0.047657 1 S py
8 -0.025501 1 S py
Vector 16 Occ=2.000000D+00 E=-6.002142D+00
MO Center= -1.8D+00, -2.9D-01, -4.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.521554 1 S pz 11 -0.429827 1 S py
9 0.279441 1 S pz 8 -0.230280 1 S py
10 0.214468 1 S px 7 0.114901 1 S px
15 0.039024 1 S pz 14 -0.032084 1 S py
Vector 17 Occ=2.000000D+00 E=-7.858181D-01
MO Center= 4.4D-01, 1.1D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.406962 4 Cl s 103 0.372147 4 Cl s
67 0.295228 3 Cl s 101 -0.276323 4 Cl s
68 0.271512 3 Cl s 49 -0.266727 2 C s
41 0.231717 2 C s 66 -0.201087 3 Cl s
100 -0.136929 4 Cl s 5 0.133572 1 S s
Vector 18 Occ=2.000000D+00 E=-7.156349D-01
MO Center= 6.9D-01, 1.6D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.485257 3 Cl s 68 0.442289 3 Cl s
102 -0.388211 4 Cl s 103 -0.352399 4 Cl s
66 -0.325277 3 Cl s 101 0.259805 4 Cl s
65 -0.161817 3 Cl s 100 0.129081 4 Cl s
64 0.082188 3 Cl s 44 -0.067847 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.426198D-01
MO Center= -1.2D+00, -2.7D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.563347 1 S s 6 0.363830 1 S s
4 -0.322964 1 S s 67 -0.188408 3 Cl s
68 -0.178762 3 Cl s 3 -0.174999 1 S s
102 -0.159947 4 Cl s 103 -0.153146 4 Cl s
49 -0.139839 2 C s 66 0.124990 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.672061D-01
MO Center= -1.2D-01, 5.1D-03, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.379215 2 C s 45 0.337933 2 C s
103 -0.240312 4 Cl s 49 -0.221105 2 C s
102 -0.213463 4 Cl s 5 -0.201112 1 S s
68 -0.186590 3 Cl s 67 -0.166357 3 Cl s
6 -0.152487 1 S s 101 0.138993 4 Cl s
Vector 21 Occ=2.000000D+00 E=-3.192054D-01
MO Center= -7.0D-01, -1.3D-01, -2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.232819 1 S py 18 0.200799 1 S pz
80 -0.198362 3 Cl pz 134 -0.183126 5 H s
42 -0.156181 2 C px 6 0.149771 1 S s
115 0.149997 4 Cl pz 71 0.129046 3 Cl pz
14 0.127215 1 S py 5 0.120769 1 S s
Vector 22 Occ=2.000000D+00 E=-2.930532D-01
MO Center= 4.0D-01, 1.1D-01, 9.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.219517 3 Cl px 113 -0.214703 4 Cl px
44 0.200702 2 C pz 114 0.187458 4 Cl py
115 -0.174745 4 Cl pz 48 0.150494 2 C pz
80 -0.149620 3 Cl pz 104 0.139911 4 Cl px
69 -0.138957 3 Cl px 103 -0.137748 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.633236D-01
MO Center= -8.3D-02, 8.9D-02, -1.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.312678 2 C s 79 -0.236882 3 Cl py
114 -0.228428 4 Cl py 16 0.224733 1 S px
6 -0.205200 1 S s 113 -0.175233 4 Cl px
22 -0.168356 1 S s 70 0.147913 3 Cl py
5 -0.144864 1 S s 82 -0.143563 3 Cl py
Vector 24 Occ=2.000000D+00 E=-2.427952D-01
MO Center= 1.3D-01, -2.2D-02, 6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.226354 4 Cl pz 114 0.221746 4 Cl py
80 -0.193307 3 Cl pz 6 -0.186681 1 S s
78 -0.180605 3 Cl px 18 -0.158071 1 S pz
106 -0.143465 4 Cl pz 118 0.142017 4 Cl pz
5 -0.141196 1 S s 117 0.140341 4 Cl py
Vector 25 Occ=2.000000D+00 E=-2.037136D-01
MO Center= 5.6D-01, 3.2D-02, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.371660 3 Cl py 113 -0.262911 4 Cl px
82 0.260318 3 Cl py 114 -0.258312 4 Cl py
70 -0.228269 3 Cl py 116 -0.185108 4 Cl px
117 -0.178226 4 Cl py 76 0.172111 3 Cl py
104 0.163535 4 Cl px 105 0.157387 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.775864D-01
MO Center= 7.1D-01, 1.1D-01, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.363371 4 Cl pz 80 0.309923 3 Cl pz
118 0.261848 4 Cl pz 106 -0.220522 4 Cl pz
83 0.219149 3 Cl pz 79 -0.212674 3 Cl py
71 -0.189573 3 Cl pz 78 0.187167 3 Cl px
112 0.166500 4 Cl pz 82 -0.158237 3 Cl py
Vector 27 Occ=2.000000D+00 E=-1.745909D-01
MO Center= -2.5D-01, 7.4D-02, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.378444 3 Cl px 16 0.292623 1 S px
81 0.276542 3 Cl px 69 -0.232885 3 Cl px
113 0.179569 4 Cl px 75 0.177202 3 Cl px
6 -0.162799 1 S s 19 0.150706 1 S px
13 0.147412 1 S px 116 0.130588 4 Cl px
Vector 28 Occ=2.000000D+00 E=-1.312738D-01
MO Center= -1.2D+00, -2.2D-01, 9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.372986 1 S pz 17 -0.272344 1 S py
21 0.253324 1 S pz 16 0.222404 1 S px
49 0.202165 2 C s 113 0.202796 4 Cl px
20 -0.193899 1 S py 15 0.181203 1 S pz
116 0.164536 4 Cl px 114 0.150459 4 Cl py
Vector 29 Occ=2.000000D+00 E=-7.873924D-02
MO Center= -1.7D-01, 4.6D-01, 7.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.475508 2 C s 45 0.391521 2 C s
47 0.291267 2 C py 22 -0.267320 1 S s
43 0.256970 2 C py 41 0.254416 2 C s
114 -0.231572 4 Cl py 117 -0.192243 4 Cl py
79 -0.182653 3 Cl py 17 -0.180748 1 S py
Vector 30 Occ=0.000000D+00 E= 1.288255D-01
MO Center= -2.3D+00, -2.0D+00, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.858978 1 S s 136 -4.303194 5 H s
49 -3.060009 2 C s 23 1.562234 1 S px
84 1.315039 3 Cl s 25 -1.091879 1 S pz
51 0.759153 2 C py 24 -0.700081 1 S py
52 0.653439 2 C pz 87 0.426869 3 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.607023D-01
MO Center= 4.7D-01, 2.9D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.794027 2 C s 84 -4.511540 3 Cl s
119 -3.622725 4 Cl s 51 -2.248496 2 C py
87 -2.040158 3 Cl pz 22 -1.680558 1 S s
122 1.197777 4 Cl pz 50 1.174235 2 C px
85 1.164840 3 Cl px 52 -0.999513 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.621466D-01
MO Center= -9.9D-01, -3.5D-01, -8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -4.205892 2 C s 22 3.911878 1 S s
23 2.597418 1 S px 24 1.755300 1 S py
50 1.591905 2 C px 136 1.301280 5 H s
51 1.013643 2 C py 119 -0.529324 4 Cl s
25 0.499472 1 S pz 120 0.477993 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.663380D-01
MO Center= 1.5D-01, -6.4D-01, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.253737 1 S s 84 2.899847 3 Cl s
49 -2.307428 2 C s 52 1.576458 2 C pz
136 -1.546797 5 H s 119 -1.467613 4 Cl s
122 1.272976 4 Cl pz 87 1.059312 3 Cl pz
120 0.966405 4 Cl px 121 -0.811202 4 Cl py
Vector 34 Occ=0.000000D+00 E= 1.745660D-01
MO Center= -1.1D+00, 3.3D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.272220 2 C s 22 -4.669123 1 S s
119 -4.465168 4 Cl s 51 -2.491098 2 C py
136 1.421823 5 H s 122 1.253205 4 Cl pz
84 -1.240724 3 Cl s 120 1.156673 4 Cl px
24 -0.941611 1 S py 19 -0.904110 1 S px
Vector 35 Occ=0.000000D+00 E= 1.907523D-01
MO Center= -1.8D+00, -7.7D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.216019 1 S pz 119 2.016693 4 Cl s
52 -1.819886 2 C pz 49 -1.189818 2 C s
21 -0.996040 1 S pz 24 -0.876134 1 S py
84 -0.839738 3 Cl s 51 0.732392 2 C py
122 -0.676135 4 Cl pz 120 -0.667098 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.044581D-01
MO Center= -3.9D-01, 2.8D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.920621 2 C s 22 -6.126525 1 S s
119 -4.656761 4 Cl s 84 -3.794712 3 Cl s
136 3.565064 5 H s 51 -3.421988 2 C py
24 2.722726 1 S py 25 1.841617 1 S pz
50 1.504697 2 C px 122 1.241399 4 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.170517D-01
MO Center= 6.8D-01, -5.6D-02, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.641294 2 C s 22 -3.210568 1 S s
119 -2.472912 4 Cl s 84 -2.035641 3 Cl s
51 -2.018763 2 C py 23 -1.447133 1 S px
120 1.170626 4 Cl px 85 1.096515 3 Cl px
87 -0.672879 3 Cl pz 45 -0.514544 2 C s
Vector 38 Occ=0.000000D+00 E= 2.242397D-01
MO Center= 5.4D-01, -3.7D-01, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.116857 1 S s 121 -1.804220 4 Cl py
136 -1.526473 5 H s 49 -1.195204 2 C s
51 0.988625 2 C py 119 0.973213 4 Cl s
117 0.873822 4 Cl py 25 -0.683432 1 S pz
50 0.612494 2 C px 120 -0.474145 4 Cl px
Vector 39 Occ=0.000000D+00 E= 2.342428D-01
MO Center= -7.7D-05, 6.1D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.210927 2 C s 119 -3.175415 4 Cl s
51 -2.583929 2 C py 22 -2.352447 1 S s
87 -1.825533 3 Cl pz 84 -1.512140 3 Cl s
23 -1.408914 1 S px 136 -1.201441 5 H s
24 -1.072213 1 S py 86 0.973157 3 Cl py
Vector 40 Occ=0.000000D+00 E= 2.419334D-01
MO Center= -7.1D-01, 4.3D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.072238 2 C s 84 -2.650627 3 Cl s
119 -2.350729 4 Cl s 50 2.276187 2 C px
136 -1.954879 5 H s 122 1.442526 4 Cl pz
23 -1.416082 1 S px 86 -1.346073 3 Cl py
22 1.225557 1 S s 25 -1.120435 1 S pz
Vector 41 Occ=0.000000D+00 E= 2.496377D-01
MO Center= 3.6D-03, 1.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.239227 2 C s 136 4.952856 5 H s
22 -4.874401 1 S s 119 -4.889014 4 Cl s
84 -4.517556 3 Cl s 51 -3.234686 2 C py
50 2.384369 2 C px 24 2.304976 1 S py
25 2.246508 1 S pz 86 1.425311 3 Cl py
Vector 42 Occ=0.000000D+00 E= 2.537068D-01
MO Center= 8.0D-01, 1.8D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.660259 2 C s 22 -3.307575 1 S s
85 2.102457 3 Cl px 136 2.096676 5 H s
119 -1.767969 4 Cl s 51 -1.644169 2 C py
122 1.382608 4 Cl pz 120 -1.220074 4 Cl px
24 1.093591 1 S py 84 -0.972209 3 Cl s
Vector 43 Occ=0.000000D+00 E= 2.610844D-01
MO Center= 3.2D-01, 1.1D+00, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.566062 1 S s 49 -4.320125 2 C s
52 3.239088 2 C pz 84 2.775153 3 Cl s
50 2.288498 2 C px 51 2.194997 2 C py
136 -2.095901 5 H s 119 -1.356882 4 Cl s
121 -1.295225 4 Cl py 25 -1.195226 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.711782D-01
MO Center= -1.0D+00, -1.9D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.021519 1 S s 49 -8.859787 2 C s
23 2.796649 1 S px 136 -2.695826 5 H s
50 2.419261 2 C px 6 -1.419535 1 S s
51 1.139764 2 C py 119 0.823709 4 Cl s
45 0.807104 2 C s 135 0.809237 5 H s
Vector 45 Occ=0.000000D+00 E= 2.817474D-01
MO Center= -5.5D-01, 7.2D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.513554 2 C pz 22 3.715890 1 S s
119 -3.151216 4 Cl s 49 -2.770505 2 C s
84 2.771683 3 Cl s 135 -1.682744 5 H s
51 -1.486096 2 C py 23 1.417436 1 S px
86 1.412456 3 Cl py 24 1.092201 1 S py
Vector 46 Occ=0.000000D+00 E= 2.891425D-01
MO Center= -5.3D-01, 2.2D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.084867 3 Cl s 49 -5.505496 2 C s
50 -4.632892 2 C px 119 2.946839 4 Cl s
52 2.696999 2 C pz 24 -2.605700 1 S py
136 -2.342079 5 H s 25 -1.667890 1 S pz
87 1.563558 3 Cl pz 51 1.380458 2 C py
Vector 47 Occ=0.000000D+00 E= 3.015502D-01
MO Center= -3.3D-02, -2.2D-02, 3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.941126 2 C s 119 -7.537399 4 Cl s
22 -3.560739 1 S s 50 2.892923 2 C px
51 -2.368745 2 C py 121 -2.230571 4 Cl py
84 -2.120293 3 Cl s 52 1.743809 2 C pz
122 1.728374 4 Cl pz 135 1.433854 5 H s
Vector 48 Occ=0.000000D+00 E= 3.254677D-01
MO Center= 4.3D-01, 1.4D-01, -7.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -9.298641 3 Cl s 49 8.978401 2 C s
119 -6.487463 4 Cl s 22 6.179080 1 S s
50 3.778010 2 C px 87 -3.055927 3 Cl pz
23 1.838332 1 S px 85 1.701840 3 Cl px
51 -1.383411 2 C py 122 1.350249 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.620782D-01
MO Center= -6.2D-02, 3.4D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 23.367802 2 C s 22 -12.778299 1 S s
84 -12.223400 3 Cl s 51 -5.314844 2 C py
52 -4.665815 2 C pz 87 -3.164482 3 Cl pz
23 -2.750148 1 S px 136 2.399196 5 H s
19 -1.537858 1 S px 85 1.526227 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.758395D-01
MO Center= -3.3D-01, 4.2D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 27.647605 2 C s 119 -17.536030 4 Cl s
51 -7.254070 2 C py 22 -5.152306 1 S s
84 -4.585925 3 Cl s 122 3.635403 4 Cl pz
120 3.000256 4 Cl px 52 1.986130 2 C pz
135 -1.945296 5 H s 50 1.748070 2 C px
Vector 51 Occ=0.000000D+00 E= 4.768716D-01
MO Center= -1.9D+00, -3.1D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.931620 2 C s 22 -4.568256 1 S s
84 -2.249754 3 Cl s 25 1.943078 1 S pz
21 -1.919918 1 S pz 20 -1.679185 1 S py
23 -1.638389 1 S px 51 -1.641450 2 C py
136 1.592129 5 H s 24 1.447612 1 S py
Vector 52 Occ=0.000000D+00 E= 4.882650D-01
MO Center= -1.9D+00, -4.5D-01, -9.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.623647 1 S px 22 2.513821 1 S s
119 -2.385308 4 Cl s 49 1.582378 2 C s
20 1.489490 1 S py 50 1.327963 2 C px
24 -1.070883 1 S py 136 -1.075551 5 H s
23 -0.994104 1 S px 135 -0.904389 5 H s
Vector 53 Occ=0.000000D+00 E= 5.014452D-01
MO Center= -1.8D+00, -3.5D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.837378 4 Cl s 21 1.816862 1 S pz
25 -1.508784 1 S pz 20 -1.409690 1 S py
19 1.395706 1 S px 49 1.215119 2 C s
24 0.793893 1 S py 22 0.733854 1 S s
52 0.733490 2 C pz 23 -0.700571 1 S px
Vector 54 Occ=0.000000D+00 E= 5.390799D-01
MO Center= -5.8D-01, -2.0D-01, -4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.488121 2 C s 119 -5.660064 4 Cl s
51 -2.030575 2 C py 135 -1.698526 5 H s
122 1.288806 4 Cl pz 50 1.198146 2 C px
52 1.054433 2 C pz 20 -1.012612 1 S py
120 0.961553 4 Cl px 121 -0.786289 4 Cl py
Vector 55 Occ=0.000000D+00 E= 5.567581D-01
MO Center= -7.5D-01, -1.9D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.678478 1 S s 49 -2.394808 2 C s
135 -1.165899 5 H s 21 -0.838203 1 S pz
23 0.799850 1 S px 83 0.735121 3 Cl pz
52 0.663314 2 C pz 84 0.595912 3 Cl s
50 0.562409 2 C px 116 0.440670 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.766253D-01
MO Center= -1.5D-01, -1.2D-01, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.743099 2 C s 119 -4.261374 4 Cl s
84 -3.390634 3 Cl s 22 -2.717606 1 S s
51 -2.543648 2 C py 118 1.594307 4 Cl pz
87 -1.286672 3 Cl pz 50 0.988520 2 C px
116 0.856474 4 Cl px 135 -0.822947 5 H s
Vector 57 Occ=0.000000D+00 E= 5.888496D-01
MO Center= 4.7D-01, -2.4D-01, -3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.656329 2 C s 45 1.602697 2 C s
135 1.482478 5 H s 83 -1.333133 3 Cl pz
119 1.179910 4 Cl s 81 1.053131 3 Cl px
117 -0.847296 4 Cl py 22 -0.831570 1 S s
116 0.784611 4 Cl px 20 0.768822 1 S py
Vector 58 Occ=0.000000D+00 E= 6.079511D-01
MO Center= 1.6D-01, 2.2D-01, -4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.331795 2 C s 84 -3.742630 3 Cl s
22 -2.854388 1 S s 119 -1.866704 4 Cl s
51 -1.757679 2 C py 52 -1.618001 2 C pz
83 -1.532398 3 Cl pz 136 1.246664 5 H s
122 0.950780 4 Cl pz 20 -0.814909 1 S py
Vector 59 Occ=0.000000D+00 E= 6.125039D-01
MO Center= -8.5D-01, -3.7D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.020562 2 C s 119 -4.320080 4 Cl s
135 -3.519829 5 H s 20 -2.474743 1 S py
51 -2.424716 2 C py 84 -2.143018 3 Cl s
136 2.096785 5 H s 22 -1.801442 1 S s
21 -1.643642 1 S pz 24 1.499911 1 S py
Vector 60 Occ=0.000000D+00 E= 6.400714D-01
MO Center= 7.9D-01, 1.8D-02, 7.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.755443 2 C s 22 -1.574292 1 S s
84 -1.458649 3 Cl s 117 -1.362528 4 Cl py
136 0.975262 5 H s 118 -0.963341 4 Cl pz
121 0.909471 4 Cl py 51 -0.877058 2 C py
116 -0.824641 4 Cl px 52 -0.720385 2 C pz
Vector 61 Occ=0.000000D+00 E= 6.434257D-01
MO Center= 7.4D-01, -1.4D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.280510 5 H s 83 1.190953 3 Cl pz
118 -1.158466 4 Cl pz 136 -1.044274 5 H s
46 -0.995954 2 C px 49 0.947450 2 C s
50 0.933907 2 C px 87 -0.925912 3 Cl pz
116 0.851836 4 Cl px 81 0.820099 3 Cl px
Vector 62 Occ=0.000000D+00 E= 6.536054D-01
MO Center= 8.5D-01, 5.6D-02, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.651954 2 C s 81 -1.458871 3 Cl px
85 1.463764 3 Cl px 116 1.390198 4 Cl px
22 -1.309916 1 S s 84 -1.185383 3 Cl s
120 -0.909468 4 Cl px 122 0.886989 4 Cl pz
118 -0.803175 4 Cl pz 51 -0.769450 2 C py
Vector 63 Occ=0.000000D+00 E= 6.581268D-01
MO Center= 5.1D-01, 2.1D-01, -8.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.869033 2 C s 119 -3.661289 4 Cl s
84 -3.240968 3 Cl s 51 -2.050131 2 C py
82 -1.866866 3 Cl py 22 -1.611874 1 S s
136 1.324866 5 H s 86 1.271880 3 Cl py
50 1.115501 2 C px 79 0.892953 3 Cl py
Vector 64 Occ=0.000000D+00 E= 6.619291D-01
MO Center= 3.4D-01, 2.3D-01, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.088951 2 C s 22 -1.641514 1 S s
51 -1.409678 2 C py 119 -1.377800 4 Cl s
45 -1.236533 2 C s 50 -1.029954 2 C px
120 0.904082 4 Cl px 46 0.812768 2 C px
47 0.802371 2 C py 82 -0.775924 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.664756D-01
MO Center= 3.0D-01, -7.6D-02, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.177392 2 C s 119 -2.084775 4 Cl s
117 -1.512075 4 Cl py 22 1.131934 1 S s
84 -1.075335 3 Cl s 135 -0.991558 5 H s
45 0.980728 2 C s 116 0.898913 4 Cl px
46 0.881099 2 C px 81 0.786895 3 Cl px
Vector 66 Occ=0.000000D+00 E= 6.961178D-01
MO Center= 4.1D-01, 1.5D-01, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.535988 1 S s 48 1.674196 2 C pz
119 -1.177557 4 Cl s 83 0.892113 3 Cl pz
136 -0.881712 5 H s 135 -0.762433 5 H s
82 0.669773 3 Cl py 118 0.647719 4 Cl pz
86 -0.559246 3 Cl py 23 0.518824 1 S px
Vector 67 Occ=0.000000D+00 E= 7.126191D-01
MO Center= 1.5D-01, -1.2D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.094644 2 C s 22 -3.764168 1 S s
119 -2.971689 4 Cl s 84 -2.442403 3 Cl s
136 2.129007 5 H s 51 -1.784960 2 C py
135 -1.598204 5 H s 20 -1.467951 1 S py
21 -1.047857 1 S pz 24 1.027729 1 S py
Vector 68 Occ=0.000000D+00 E= 7.375951D-01
MO Center= 5.5D-01, 1.0D-01, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.551826 2 C s 84 -1.478835 3 Cl s
48 -0.822730 2 C pz 97 -0.564693 3 Cl d 2
51 -0.512966 2 C py 21 -0.483811 1 S pz
117 0.436746 4 Cl py 83 -0.426801 3 Cl pz
87 -0.400790 3 Cl pz 129 -0.386919 4 Cl d -1
Vector 69 Occ=0.000000D+00 E= 7.549016D-01
MO Center= 2.8D-01, 1.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.985600 4 Cl s 22 -2.619073 1 S s
49 -2.509615 2 C s 48 -1.380055 2 C pz
50 -1.034160 2 C px 118 -1.012061 4 Cl pz
136 1.013282 5 H s 116 -0.830470 4 Cl px
6 0.743636 1 S s 122 -0.689413 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.631312D-01
MO Center= 1.2D-01, 1.1D-01, 2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.449666 1 S s 84 -2.360439 3 Cl s
49 1.180379 2 C s 136 -1.097637 5 H s
48 -1.000194 2 C pz 46 0.965025 2 C px
19 0.840731 1 S px 83 -0.750302 3 Cl pz
6 -0.741360 1 S s 81 0.674361 3 Cl px
Vector 71 Occ=0.000000D+00 E= 7.974474D-01
MO Center= -8.9D-01, -7.8D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.653549 3 Cl s 6 2.264329 1 S s
49 -1.985359 2 C s 22 -1.278968 1 S s
46 1.211505 2 C px 50 -1.138412 2 C px
135 -1.059571 5 H s 5 -0.911895 1 S s
52 0.780149 2 C pz 48 0.668616 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.688361D-01
MO Center= -1.7D-01, 8.7D-02, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.604867 2 C s 84 -2.257258 3 Cl s
22 -2.182989 1 S s 48 -0.972504 2 C pz
83 -0.881342 3 Cl pz 21 0.755107 1 S pz
85 0.731882 3 Cl px 51 -0.713241 2 C py
119 -0.711368 4 Cl s 116 0.629431 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.786210D-01
MO Center= -2.7D-01, 5.5D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.894658 2 C s 119 -4.301895 4 Cl s
84 -3.557214 3 Cl s 22 -2.199357 1 S s
51 -1.570422 2 C py 47 -1.483690 2 C py
46 1.344660 2 C px 120 0.950734 4 Cl px
87 -0.921748 3 Cl pz 24 -0.708607 1 S py
Vector 74 Occ=0.000000D+00 E= 8.865465D-01
MO Center= 3.2D-01, 3.5D-01, -4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.749412 2 C s 119 -2.635723 4 Cl s
22 -1.642001 1 S s 47 -1.200059 2 C py
84 -0.937471 3 Cl s 82 0.878725 3 Cl py
51 -0.849525 2 C py 6 -0.758654 1 S s
122 0.728971 4 Cl pz 46 -0.657783 2 C px
Vector 75 Occ=0.000000D+00 E= 8.979882D-01
MO Center= 1.6D-01, 2.9D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.988259 2 C s 84 -4.248865 3 Cl s
119 -2.664518 4 Cl s 6 -2.557131 1 S s
22 -2.550962 1 S s 51 -2.095795 2 C py
46 -1.605310 2 C px 87 -1.302430 3 Cl pz
47 -1.028148 2 C py 50 1.006332 2 C px
Vector 76 Occ=0.000000D+00 E= 9.465926D-01
MO Center= -6.8D-01, -7.5D-02, -6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.983629 3 Cl s 52 1.547075 2 C pz
49 -1.344287 2 C s 22 1.326260 1 S s
136 -1.085428 5 H s 25 -1.021703 1 S pz
134 0.980555 5 H s 24 -0.971593 1 S py
45 -0.905342 2 C s 119 -0.877508 4 Cl s
Vector 77 Occ=0.000000D+00 E= 9.695207D-01
MO Center= -1.8D-01, 7.6D-02, 6.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.813253 4 Cl s 49 -3.061234 2 C s
22 -2.203824 1 S s 84 2.003261 3 Cl s
50 -1.944218 2 C px 6 1.547500 1 S s
46 1.555056 2 C px 135 1.076532 5 H s
134 -0.924366 5 H s 45 -0.861464 2 C s
Vector 78 Occ=0.000000D+00 E= 9.906159D-01
MO Center= -8.0D-03, 2.4D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.106189 4 Cl s 49 -2.565872 2 C s
52 -2.045967 2 C pz 48 1.778197 2 C pz
6 1.375717 1 S s 103 -1.314267 4 Cl s
84 -1.291242 3 Cl s 68 1.025070 3 Cl s
51 0.937905 2 C py 120 -0.831829 4 Cl px
Vector 79 Occ=0.000000D+00 E= 1.023466D+00
MO Center= -1.3D+00, -1.7D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.074817 2 C s 6 -4.290729 1 S s
119 -3.846382 4 Cl s 84 -3.309249 3 Cl s
51 -2.913877 2 C py 22 -2.454994 1 S s
5 1.991745 1 S s 19 -1.612615 1 S px
134 1.156888 5 H s 122 0.915859 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.063046D+00
MO Center= -1.3D+00, -6.4D-01, -5.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.587451 2 C s 84 -4.298311 3 Cl s
22 -3.133570 1 S s 119 -2.903996 4 Cl s
51 -2.496112 2 C py 6 -2.481580 1 S s
52 -1.100070 2 C pz 5 1.090004 1 S s
87 -0.990406 3 Cl pz 19 -0.970778 1 S px
Vector 81 Occ=0.000000D+00 E= 1.089314D+00
MO Center= -9.7D-01, -5.6D-01, -5.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.696880 2 C s 119 -6.139779 4 Cl s
51 -2.340288 2 C py 84 -1.771423 3 Cl s
50 1.276600 2 C px 122 1.269077 4 Cl pz
140 -1.121687 5 H px 135 -1.089498 5 H s
22 -1.079685 1 S s 121 -0.888958 4 Cl py
Vector 82 Occ=0.000000D+00 E= 1.190045D+00
MO Center= -1.9D-01, 2.2D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.543702 2 C s 22 -5.207620 1 S s
45 -3.841080 2 C s 6 2.358320 1 S s
23 -2.055312 1 S px 51 -1.988091 2 C py
41 1.777636 2 C s 119 -1.430578 4 Cl s
67 1.233752 3 Cl s 68 -1.145546 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.261069D+00
MO Center= -1.3D-01, 2.7D-01, -6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.340609 2 C s 47 -1.262948 2 C py
22 -0.960771 1 S s 62 -0.769724 2 C d 2
103 -0.643491 4 Cl s 59 0.551888 2 C d -1
60 -0.547586 2 C d 0 6 -0.532747 1 S s
82 0.517294 3 Cl py 68 -0.476571 3 Cl s
Vector 84 Occ=0.000000D+00 E= 1.293411D+00
MO Center= -9.4D-02, 4.2D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.766065 2 C s 84 -1.758857 3 Cl s
22 -1.144261 1 S s 119 -0.847469 4 Cl s
51 -0.832048 2 C py 62 -0.797191 2 C d 2
45 -0.698621 2 C s 59 -0.637110 2 C d -1
61 0.638778 2 C d 1 116 0.521900 4 Cl px
Vector 85 Occ=0.000000D+00 E= 1.302403D+00
MO Center= 1.1D-01, 2.9D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.787011 3 Cl s 119 -1.631457 4 Cl s
68 -1.421814 3 Cl s 67 1.142938 3 Cl s
102 -0.982193 4 Cl s 103 0.881750 4 Cl s
45 0.825141 2 C s 87 0.821288 3 Cl pz
60 -0.780216 2 C d 0 52 0.668083 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.323419D+00
MO Center= 1.8D-01, 1.7D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.407993 3 Cl s 49 2.295956 2 C s
103 -1.506834 4 Cl s 68 1.465169 3 Cl s
67 -1.341739 3 Cl s 22 -1.334832 1 S s
102 1.334247 4 Cl s 119 1.288623 4 Cl s
52 -0.881284 2 C pz 87 -0.882444 3 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.432902D+00
MO Center= 1.3D-01, 2.2D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.918835 2 C s 6 -3.363793 1 S s
103 -3.088400 4 Cl s 47 -2.254100 2 C py
41 -1.784707 2 C s 68 -1.771258 3 Cl s
102 1.650519 4 Cl s 16 -1.260722 1 S px
19 -1.209691 1 S px 46 -1.156088 2 C px
Vector 88 Occ=0.000000D+00 E= 1.510455D+00
MO Center= -8.0D-01, -4.0D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.589988 4 Cl s 48 -2.342570 2 C pz
49 2.348887 2 C s 119 -2.285847 4 Cl s
135 -1.962168 5 H s 134 -1.921193 5 H s
17 -1.753896 1 S py 68 -1.589956 3 Cl s
141 -1.553732 5 H py 142 -1.543743 5 H pz
Vector 89 Occ=0.000000D+00 E= 1.521071D+00
MO Center= 1.5D-01, 4.1D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.709583 2 C px 68 -3.083310 3 Cl s
103 -3.018607 4 Cl s 6 2.426778 1 S s
45 2.292071 2 C s 50 -1.509057 2 C px
58 -1.504489 2 C d -2 22 -1.462384 1 S s
84 1.385572 3 Cl s 83 -1.311056 3 Cl pz
Vector 90 Occ=0.000000D+00 E= 1.550637D+00
MO Center= -5.5D-01, -9.6D-02, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.024807 2 C pz 68 2.638516 3 Cl s
103 -2.516741 4 Cl s 49 2.244446 2 C s
6 1.978914 1 S s 135 -1.955530 5 H s
84 -1.761055 3 Cl s 134 -1.658663 5 H s
141 -1.318446 5 H py 142 -1.239068 5 H pz
Vector 91 Occ=0.000000D+00 E= 1.910520D+00
MO Center= -1.7D+00, -2.7D-01, -6.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.485426 1 S py 49 1.325196 2 C s
18 -1.284478 1 S pz 14 -1.260977 1 S py
15 1.151506 1 S pz 20 -0.990985 1 S py
21 0.825955 1 S pz 16 -0.713107 1 S px
119 -0.715790 4 Cl s 13 0.598196 1 S px
Vector 92 Occ=0.000000D+00 E= 1.981817D+00
MO Center= -1.8D+00, -2.1D-01, 4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.346947 2 C s 18 2.400071 1 S pz
6 -1.962902 1 S s 119 -1.849103 4 Cl s
17 1.733298 1 S py 134 1.653285 5 H s
84 -1.643783 3 Cl s 15 -1.421152 1 S pz
16 -1.360123 1 S px 51 -1.150961 2 C py
Vector 93 Occ=0.000000D+00 E= 2.115685D+00
MO Center= -1.6D+00, -1.9D-01, -2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.559816 1 S px 22 -2.259256 1 S s
45 -2.044377 2 C s 6 2.015968 1 S s
17 1.958473 1 S py 13 -1.530678 1 S px
46 1.517846 2 C px 47 1.100679 2 C py
14 -1.019573 1 S py 50 -0.965956 2 C px
Vector 94 Occ=0.000000D+00 E= 2.384721D+00
MO Center= -1.4D+00, -2.4D-01, 2.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.058255 2 C s 28 -0.850852 1 S d 0
84 -0.656293 3 Cl s 33 0.604805 1 S d 0
26 -0.474054 1 S d -2 6 -0.424952 1 S s
111 0.387277 4 Cl py 114 -0.380284 4 Cl py
31 0.349307 1 S d -2 115 -0.313039 4 Cl pz
Vector 95 Occ=0.000000D+00 E= 2.410281D+00
MO Center= -1.6D+00, -2.3D-01, -2.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.976475 1 S d -1 32 0.947171 1 S d -1
6 0.890963 1 S s 134 -0.850639 5 H s
21 -0.380334 1 S pz 29 -0.371869 1 S d 1
84 -0.341055 3 Cl s 34 0.330695 1 S d 1
45 -0.282929 2 C s 135 -0.276897 5 H s
Vector 96 Occ=0.000000D+00 E= 2.426738D+00
MO Center= -1.1D+00, -2.4D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.123191 2 C s 29 -0.623749 1 S d 1
110 0.586729 4 Cl px 30 0.570407 1 S d 2
113 -0.552297 4 Cl px 114 -0.518238 4 Cl py
111 0.507562 4 Cl py 84 -0.492872 3 Cl s
34 0.464179 1 S d 1 35 -0.423887 1 S d 2
Vector 97 Occ=0.000000D+00 E= 2.467714D+00
MO Center= 7.2D-01, 5.6D-02, -7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.078702 4 Cl pz 79 -1.046168 3 Cl py
112 -0.999217 4 Cl pz 76 0.985362 3 Cl py
114 0.857130 4 Cl py 111 -0.812596 4 Cl py
78 0.738431 3 Cl px 118 -0.723415 4 Cl pz
75 -0.706905 3 Cl px 82 0.669557 3 Cl py
Vector 98 Occ=0.000000D+00 E= 2.484312D+00
MO Center= 5.0D-01, 1.3D-01, -6.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.291627 3 Cl py 76 1.209118 3 Cl py
78 -1.003610 3 Cl px 75 0.948308 3 Cl px
114 -0.784607 4 Cl py 82 0.774133 3 Cl py
111 0.732552 4 Cl py 49 -0.723004 2 C s
81 0.584203 3 Cl px 113 -0.574382 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.497347D+00
MO Center= -4.0D-01, -1.8D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.931609 4 Cl py 111 -0.826340 4 Cl py
35 -0.672288 1 S d 2 30 0.655851 1 S d 2
45 0.627241 2 C s 6 -0.590271 1 S s
113 0.576149 4 Cl px 110 -0.532569 4 Cl px
79 -0.523746 3 Cl py 16 -0.517930 1 S px
Vector 100 Occ=0.000000D+00 E= 2.510273D+00
MO Center= -9.3D-02, -5.0D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.984762 3 Cl pz 114 -0.983323 4 Cl py
77 -0.879611 3 Cl pz 111 0.879568 4 Cl py
117 0.562399 4 Cl py 22 -0.557594 1 S s
83 -0.547725 3 Cl pz 78 0.538347 3 Cl px
79 0.529985 3 Cl py 29 0.490359 1 S d 1
Vector 101 Occ=0.000000D+00 E= 2.513946D+00
MO Center= 5.5D-01, -1.8D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.962486 2 C s 113 -1.052082 4 Cl px
78 -1.030003 3 Cl px 110 0.957431 4 Cl px
75 0.944142 3 Cl px 22 -0.924913 1 S s
79 0.885647 3 Cl py 76 -0.810685 3 Cl py
84 -0.791842 3 Cl s 119 -0.689311 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.582108D+00
MO Center= -1.1D-01, 3.0D-02, -3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.890276 2 C s 46 0.890247 2 C px
17 0.823898 1 S py 31 0.827057 1 S d -2
134 0.801158 5 H s 6 0.693382 1 S s
26 -0.645119 1 S d -2 16 0.635463 1 S px
50 -0.572562 2 C px 88 -0.542836 3 Cl d -2
Vector 103 Occ=0.000000D+00 E= 2.582866D+00
MO Center= 3.3D-01, -8.3D-02, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.865733 2 C s 134 0.747624 5 H s
46 0.691049 2 C px 17 0.605615 1 S py
115 0.600497 4 Cl pz 113 0.553781 4 Cl px
112 -0.503968 4 Cl pz 31 0.478379 1 S d -2
110 -0.459984 4 Cl px 127 -0.402721 4 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.600947D+00
MO Center= 4.9D-01, 2.2D-03, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.097469 2 C pz 84 -1.040911 3 Cl s
80 1.008286 3 Cl pz 78 -0.986072 3 Cl px
52 -0.975364 2 C pz 113 0.953258 4 Cl px
75 0.777827 3 Cl px 77 -0.741596 3 Cl pz
110 -0.739305 4 Cl px 68 0.731165 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.608426D+00
MO Center= 6.4D-01, 1.4D-01, -6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.012507 2 C s 22 -1.519697 1 S s
84 -1.439361 3 Cl s 119 -1.021610 4 Cl s
80 0.997550 3 Cl pz 77 -0.812244 3 Cl pz
51 -0.784483 2 C py 136 0.681852 5 H s
92 -0.667619 3 Cl d 2 134 -0.647027 5 H s
Vector 106 Occ=0.000000D+00 E= 2.621730D+00
MO Center= 5.6D-01, 2.8D-02, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.667100 2 C s 119 -1.042243 4 Cl s
84 -0.740674 3 Cl s 127 -0.521523 4 Cl d 2
51 -0.514647 2 C py 126 -0.505982 4 Cl d 1
46 -0.497547 2 C px 92 0.454498 3 Cl d 2
80 0.426750 3 Cl pz 50 0.422445 2 C px
Vector 107 Occ=0.000000D+00 E= 2.628243D+00
MO Center= 5.7D-01, 1.5D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.768500 2 C pz 113 0.589184 4 Cl px
78 -0.586107 3 Cl px 88 0.549859 3 Cl d -2
89 0.501079 3 Cl d -1 75 0.461992 3 Cl px
110 -0.453070 4 Cl px 119 0.454599 4 Cl s
49 -0.429179 2 C s 124 0.412683 4 Cl d -1
Vector 108 Occ=0.000000D+00 E= 2.677299D+00
MO Center= 2.2D-01, -2.2D-02, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.129830 4 Cl s 22 1.112946 1 S s
134 1.102019 5 H s 45 -1.092084 2 C s
17 0.786687 1 S py 6 0.758286 1 S s
46 0.759104 2 C px 16 0.718016 1 S px
47 0.689168 2 C py 113 -0.638824 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.710829D+00
MO Center= 4.4D-01, 6.4D-02, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.008473 4 Cl s 134 -0.893652 5 H s
6 0.780292 1 S s 49 -0.734073 2 C s
48 0.525314 2 C pz 89 -0.504061 3 Cl d -1
135 0.505502 5 H s 127 -0.485260 4 Cl d 2
52 -0.436856 2 C pz 88 0.427579 3 Cl d -2
Vector 110 Occ=0.000000D+00 E= 2.746055D+00
MO Center= 6.5D-01, 8.5D-02, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.184544 1 S s 49 -1.119367 2 C s
46 -0.827525 2 C px 115 -0.800316 4 Cl pz
80 0.683158 3 Cl pz 112 0.600684 4 Cl pz
50 0.591865 2 C px 77 -0.503589 3 Cl pz
47 0.479912 2 C py 91 0.472388 3 Cl d 1
Vector 111 Occ=0.000000D+00 E= 2.757800D+00
MO Center= 7.2D-01, 5.8D-02, 1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.728640 2 C s 119 -2.100507 4 Cl s
84 -1.664906 3 Cl s 6 -1.066338 1 S s
51 -1.068885 2 C py 22 -0.920876 1 S s
47 -0.874381 2 C py 46 -0.634686 2 C px
50 0.560131 2 C px 89 -0.518415 3 Cl d -1
Vector 112 Occ=0.000000D+00 E= 2.780108D+00
MO Center= 5.8D-01, 5.3D-02, 7.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.102212 2 C pz 125 -0.643840 4 Cl d 0
52 -0.587963 2 C pz 68 0.562338 3 Cl s
119 0.540268 4 Cl s 130 0.532163 4 Cl d 0
80 0.506078 3 Cl pz 103 -0.500741 4 Cl s
134 -0.488993 5 H s 115 0.436807 4 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.805810D+00
MO Center= 4.9D-01, 1.8D-01, -4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.785098 2 C s 84 -1.388160 3 Cl s
48 -1.214066 2 C pz 68 -0.928310 3 Cl s
22 -0.909963 1 S s 6 -0.874735 1 S s
83 -0.835918 3 Cl pz 45 0.757913 2 C s
134 0.743575 5 H s 90 0.688677 3 Cl d 0
Vector 114 Occ=0.000000D+00 E= 2.845162D+00
MO Center= -9.6D-01, -6.9D-01, -7.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.554222 5 H s 49 2.916581 2 C s
6 -2.306258 1 S s 119 -1.872508 4 Cl s
133 -1.447762 5 H s 135 -1.247697 5 H s
18 1.041857 1 S pz 84 -1.025183 3 Cl s
17 1.013204 1 S py 141 0.859545 5 H py
Vector 115 Occ=0.000000D+00 E= 2.902490D+00
MO Center= 2.7D-01, 2.9D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.489028 2 C s 45 2.347915 2 C s
103 -1.697651 4 Cl s 119 -1.564839 4 Cl s
47 -1.517191 2 C py 84 -1.049777 3 Cl s
22 -0.929417 1 S s 46 0.902836 2 C px
68 -0.852032 3 Cl s 115 0.716459 4 Cl pz
Vector 116 Occ=0.000000D+00 E= 3.184632D+00
MO Center= -2.8D-01, 4.3D-01, 6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.272956 2 C s 49 -2.621502 2 C s
6 -1.679197 1 S s 43 -1.496940 2 C py
16 -1.384286 1 S px 22 1.201744 1 S s
39 1.034290 2 C py 103 -0.969704 4 Cl s
119 0.908332 4 Cl s 17 -0.840282 1 S py
Vector 117 Occ=0.000000D+00 E= 3.326489D+00
MO Center= 9.1D-03, 5.2D-01, -1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.672148 2 C px 45 1.649749 2 C s
49 -1.628806 2 C s 103 -1.471116 4 Cl s
68 -1.216670 3 Cl s 38 -1.107362 2 C px
80 -1.097234 3 Cl pz 115 0.998210 4 Cl pz
46 0.782018 2 C px 17 0.773655 1 S py
Vector 118 Occ=0.000000D+00 E= 3.389006D+00
MO Center= 3.9D-02, 5.4D-01, 1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.774549 4 Cl s 44 1.683340 2 C pz
68 1.397050 3 Cl s 40 -1.122857 2 C pz
80 1.078583 3 Cl pz 61 -1.068554 2 C d 1
48 1.039058 2 C pz 113 0.957720 4 Cl px
115 0.940638 4 Cl pz 49 -0.867431 2 C s
Vector 119 Occ=0.000000D+00 E= 3.588829D+00
MO Center= -1.4D-01, 6.3D-01, 7.1D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.109595 2 C d 2 49 -0.963038 2 C s
45 0.909429 2 C s 62 -0.778590 2 C d 2
47 -0.575756 2 C py 22 0.513548 1 S s
6 -0.488730 1 S s 119 0.451168 4 Cl s
16 -0.424474 1 S px 103 -0.386819 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.616957D+00
MO Center= -1.1D-01, 6.6D-01, 2.3D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.952251 2 C s 55 -0.738601 2 C d 0
68 0.718840 3 Cl s 80 0.659074 3 Cl pz
58 0.581382 2 C d -2 45 -0.569768 2 C s
84 -0.560998 3 Cl s 54 0.557525 2 C d -1
46 -0.534699 2 C px 53 -0.535022 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.638455D+00
MO Center= -9.2D-02, 6.5D-01, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.207143 4 Cl s 48 -0.812423 2 C pz
56 0.752710 2 C d 1 115 -0.720713 4 Cl pz
59 0.703205 2 C d -1 55 -0.637131 2 C d 0
113 -0.602280 4 Cl px 45 -0.547528 2 C s
60 0.511779 2 C d 0 54 -0.483471 2 C d -1
Vector 122 Occ=0.000000D+00 E= 3.739173D+00
MO Center= -1.0D-01, 6.7D-01, 1.1D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.255662 2 C px 6 1.009514 1 S s
68 -0.918403 3 Cl s 58 -0.862741 2 C d -2
49 -0.854904 2 C s 84 0.806885 3 Cl s
53 0.758150 2 C d -2 48 -0.677225 2 C pz
60 0.658513 2 C d 0 56 -0.607706 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.742797D+00
MO Center= -1.9D-01, 5.6D-01, 7.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.087947 1 S s 48 1.029131 2 C pz
46 0.773073 2 C px 54 0.764699 2 C d -1
59 -0.732834 2 C d -1 53 0.728912 2 C d -2
58 -0.686682 2 C d -2 103 -0.679263 4 Cl s
68 0.525272 3 Cl s 45 -0.487860 2 C s
Vector 124 Occ=0.000000D+00 E= 3.942878D+00
MO Center= -1.5D+00, -1.2D+00, -9.7D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.318946 2 C s 84 -1.463245 3 Cl s
119 -1.202369 4 Cl s 139 0.891377 5 H pz
22 -0.832283 1 S s 138 -0.812961 5 H py
51 -0.782455 2 C py 141 0.587054 5 H py
6 -0.571547 1 S s 142 -0.567150 5 H pz
Vector 125 Occ=0.000000D+00 E= 3.992777D+00
MO Center= -1.4D+00, -1.2D+00, -9.5D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.264527 2 C s 6 1.184393 1 S s
137 -1.096926 5 H px 140 0.827450 5 H px
119 0.818854 4 Cl s 142 -0.614395 5 H pz
139 0.571992 5 H pz 135 -0.566303 5 H s
134 -0.428865 5 H s 136 0.426316 5 H s
Vector 126 Occ=0.000000D+00 E= 4.079954D+00
MO Center= -1.4D+00, -1.2D+00, -9.5D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.692813 2 C s 119 -1.778236 4 Cl s
135 -1.321775 5 H s 6 0.999312 1 S s
141 -1.001626 5 H py 138 0.971838 5 H py
142 -0.794109 5 H pz 51 -0.742935 2 C py
139 0.698892 5 H pz 22 -0.568822 1 S s
Vector 127 Occ=0.000000D+00 E= 8.258213D+00
MO Center= -1.7D+00, -3.0D-01, -6.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.010361 1 S s 49 -2.705180 2 C s
3 -2.560643 1 S s 5 -1.890880 1 S s
119 1.151853 4 Cl s 6 1.141617 1 S s
84 1.070956 3 Cl s 51 0.745071 2 C py
2 0.456636 1 S s 134 0.399278 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010873D+01
MO Center= 7.6D-01, 2.1D-01, -9.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.815973 3 Cl s 65 -2.373321 3 Cl s
67 -1.808415 3 Cl s 68 1.579299 3 Cl s
101 1.471403 4 Cl s 49 -1.291332 2 C s
100 -1.238681 4 Cl s 22 1.148751 1 S s
102 -0.964744 4 Cl s 103 0.948378 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013005D+01
MO Center= 8.4D-01, -8.7D-02, 7.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.822376 4 Cl s 100 -2.375443 4 Cl s
102 -1.808403 4 Cl s 103 1.539524 4 Cl s
66 -1.469251 3 Cl s 65 1.238419 3 Cl s
119 -1.173444 4 Cl s 84 1.164198 3 Cl s
67 0.916378 3 Cl s 22 0.791192 1 S s
Vector 130 Occ=0.000000D+00 E= 1.769231D+01
MO Center= -1.8D+00, -2.9D-01, -5.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -0.937676 1 S pz 11 0.923515 1 S py
9 0.825609 1 S pz 8 -0.813223 1 S py
15 0.648537 1 S pz 14 -0.639008 1 S py
17 0.412479 1 S py 18 -0.410699 1 S pz
10 -0.405844 1 S px 49 0.359980 2 C s
Vector 131 Occ=0.000000D+00 E= 1.779512D+01
MO Center= -1.8D+00, -2.9D-01, -4.5D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.365225 2 C s 12 0.988281 1 S pz
9 -0.864176 1 S pz 15 -0.718074 1 S pz
11 0.708952 1 S py 10 -0.669687 1 S px
18 0.626855 1 S pz 8 -0.620108 1 S py
7 0.585389 1 S px 119 -0.563294 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.793774D+01
MO Center= -1.8D+00, -2.9D-01, -4.8D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.160812 1 S px 7 -1.003697 1 S px
13 -0.911951 1 S px 16 0.869737 1 S px
11 0.757111 1 S py 45 -0.705990 2 C s
8 -0.654659 1 S py 6 0.635017 1 S s
17 0.627259 1 S py 14 -0.598764 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365079D+01
MO Center= -1.4D-01, 6.9D-01, 1.1D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182570 2 C s 36 2.026249 2 C s
49 1.816943 2 C s 45 -0.912987 2 C s
22 -0.754714 1 S s 41 0.597786 2 C s
119 -0.556193 4 Cl s 84 -0.489335 3 Cl s
51 -0.408625 2 C py 23 -0.262489 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612773D+01
MO Center= 8.0D-01, 7.3D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.875963 3 Cl py 70 1.856713 3 Cl py
109 -1.767634 4 Cl pz 106 -1.749337 4 Cl pz
108 -1.394522 4 Cl py 105 -1.380359 4 Cl py
76 -1.317372 3 Cl py 112 1.239014 4 Cl pz
74 -1.147798 3 Cl pz 71 -1.135819 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.618423D+01
MO Center= 8.2D-01, -1.3D-03, 2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.509304 4 Cl py 105 2.485036 4 Cl py
73 2.074567 3 Cl py 70 2.054369 3 Cl py
111 -1.770976 4 Cl py 76 -1.462923 3 Cl py
107 0.960044 4 Cl px 104 0.950664 4 Cl px
114 0.937851 4 Cl py 79 0.771968 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.622294D+01
MO Center= 7.9D-01, 1.2D-01, -3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.921216 3 Cl py 70 1.903249 3 Cl py
72 1.573502 3 Cl px 107 -1.568529 4 Cl px
69 1.558740 3 Cl px 104 -1.553874 4 Cl px
76 -1.359554 3 Cl py 108 -1.342296 4 Cl py
105 -1.329815 4 Cl py 75 -1.113511 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.624191D+01
MO Center= 8.0D-01, 8.2D-02, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.322829 3 Cl px 69 2.301443 3 Cl px
107 1.929197 4 Cl px 104 1.911489 4 Cl px
75 -1.644852 3 Cl px 110 -1.365972 4 Cl px
109 -1.317828 4 Cl pz 106 -1.305993 4 Cl pz
112 0.937393 4 Cl pz 78 0.876044 3 Cl px
Vector 138 Occ=0.000000D+00 E= 2.700645D+01
MO Center= 7.6D-01, 2.0D-01, -7.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.532176 3 Cl pz 74 2.537248 3 Cl pz
77 -1.915036 3 Cl pz 69 -1.577095 3 Cl px
72 -1.580255 3 Cl px 104 1.418874 4 Cl px
107 1.421411 4 Cl px 80 1.263647 3 Cl pz
75 1.192303 3 Cl px 110 -1.077280 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.729135D+01
MO Center= 8.1D-01, -4.8D-02, 5.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.401294 4 Cl pz 109 2.400080 4 Cl pz
112 -1.847267 4 Cl pz 71 -1.734219 3 Cl pz
74 -1.733684 3 Cl pz 104 1.524179 4 Cl px
107 1.523362 4 Cl px 77 1.328819 3 Cl pz
115 1.276209 4 Cl pz 45 1.188543 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895594D+02
MO Center= -1.8D+00, -2.9D-01, -4.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880459 1 S s 1 -1.538750 1 S s
3 -1.364315 1 S s 4 0.909772 1 S s
49 -0.613915 2 C s 5 -0.415980 1 S s
119 0.272159 4 Cl s 6 0.256907 1 S s
84 0.245475 3 Cl s 51 0.169613 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162148D+02
MO Center= 7.4D-01, 2.9D-01, -1.3D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.846814 3 Cl s 63 -1.485254 3 Cl s
65 -1.399759 3 Cl s 66 0.955176 3 Cl s
99 0.517472 4 Cl s 67 -0.449027 3 Cl s
98 -0.416156 4 Cl s 100 -0.392329 4 Cl s
68 0.382108 3 Cl s 101 0.268135 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162340D+02
MO Center= 8.5D-01, -1.6D-01, 1.1D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.847059 4 Cl s 98 -1.485307 4 Cl s
100 -1.400988 4 Cl s 101 0.957387 4 Cl s
64 -0.517513 3 Cl s 102 -0.451686 4 Cl s
63 0.416165 3 Cl s 65 0.392395 3 Cl s
103 0.388587 4 Cl s 66 -0.267664 3 Cl s
center of mass
--------------
x = -0.06017287 y = 0.03571587 z = -0.15084415
moments of inertia (a.u.)
------------------
577.684982574664 -69.950124471284 -14.268294746982
-69.950124471284 1046.478671973489 85.382495708173
-14.268294746982 85.382495708173 575.435243959869
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.127937 3.237193 3.237193 -6.346449
1 0 1 0 -0.623990 -0.699730 -0.699730 0.775469
1 0 0 1 0.005772 4.688150 4.688150 -9.370527
2 2 0 0 -42.781074 -152.914850 -152.914850 263.048626
2 1 1 0 0.143734 -18.911109 -18.911109 37.965952
2 1 0 1 0.411205 -4.883497 -4.883497 10.178198
2 0 2 0 -39.333895 -34.249543 -34.249543 29.165191
2 0 1 1 1.667881 20.619833 20.619833 -39.571785
2 0 0 2 -41.772626 -149.843069 -149.843069 257.913513
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.326182 -0.553547 -0.092357 -0.003826 -0.009508 0.000420
2 C -0.269383 1.305899 0.202861 0.016459 0.002579 0.016829
3 Cl 1.384377 0.610495 -2.939797 0.001568 -0.002926 -0.004669
4 Cl 1.631711 -0.368244 2.511734 -0.010772 0.008390 -0.010032
5 H -2.784729 -2.321443 -1.832900 -0.003428 0.001465 -0.002547
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.75 |
----------------------------------------
| WALL | 0.00 | 5.75 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -1357.28041865 -8.9D-04 0.01684 0.00678 0.08234 0.17843 506.0
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 1.89979 0.01052
2 Stretch 1 5 1.34375 -0.00001
3 Stretch 2 3 1.91492 0.00534
4 Stretch 2 4 1.81376 -0.01684
5 Bend 1 2 3 102.60182 -0.00311
6 Bend 1 2 4 105.94273 -0.00167
7 Bend 2 1 5 103.61549 0.00328
8 Bend 3 2 4 103.74910 0.00085
9 Torsion 3 2 1 5 22.24854 -0.00287
10 Torsion 4 2 1 5 -86.24165 -0.00208
Restricting large step in mode 1 eval= 4.5D-05 step= 2.5D+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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 506.1
Time prior to 1st pass: 506.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2793133748 -1.60D+03 1.29D-03 6.88D-03 507.5
d= 0,ls=0.0,diis 2 -1357.2808542896 -1.54D-03 4.88D-04 3.37D-04 508.8
d= 0,ls=0.0,diis 3 -1357.2809508203 -9.65D-05 1.81D-04 8.04D-05 510.2
d= 0,ls=0.0,diis 4 -1357.2809658669 -1.50D-05 8.62D-05 1.25D-05 511.6
d= 0,ls=0.0,diis 5 -1357.2809683168 -2.45D-06 3.07D-05 1.78D-06 513.0
d= 0,ls=0.0,diis 6 -1357.2809686456 -3.29D-07 1.28D-05 3.13D-07 514.3
d= 0,ls=0.0,diis 7 -1357.2809687063 -6.07D-08 9.95D-06 3.51D-08 515.7
Total DFT energy = -1357.280968706299
One electron energy = -2377.039413146301
Coulomb energy = 860.614685800226
Exchange-Corr. energy = -88.055636409144
Nuclear repulsion energy = 247.199395048921
Numeric. integr. density = 57.999994435343
Total iterative time = 9.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024866D+02
MO Center= 8.6D-01, -2.2D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024799D+02
MO Center= 7.4D-01, 3.5D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972212D+01
MO Center= -1.8D+00, -2.6D-01, -7.8D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045771D+01
MO Center= -1.5D-01, 6.8D-01, 1.1D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564170 2 C s 37 0.464377 2 C s
49 0.028732 2 C s
Vector 5 Occ=2.000000D+00 E=-9.629266D+00
MO Center= 8.6D-01, -2.2D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616074 4 Cl s 100 0.496314 4 Cl s
99 -0.327291 4 Cl s 98 -0.121980 4 Cl s
102 0.050419 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.621566D+00
MO Center= 7.4D-01, 3.5D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616145 3 Cl s 65 0.496338 3 Cl s
64 -0.327302 3 Cl s 63 -0.121985 3 Cl s
67 0.050113 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.087377D+00
MO Center= -1.8D+00, -2.6D-01, -7.9D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598076 1 S s 3 0.515971 1 S s
2 -0.320418 1 S s 1 -0.119725 1 S s
5 0.046412 1 S s 49 0.036300 2 C s
Vector 8 Occ=2.000000D+00 E=-7.353682D+00
MO Center= 8.6D-01, -2.2D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.842408 4 Cl pz 104 0.687545 4 Cl px
105 -0.592254 4 Cl py 109 0.228356 4 Cl pz
107 0.186376 4 Cl px 108 -0.160542 4 Cl py
112 0.031452 4 Cl pz 110 0.025668 4 Cl px
Vector 9 Occ=2.000000D+00 E=-7.348113D+00
MO Center= 8.6D-01, -2.2D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.929732 4 Cl px 106 -0.815031 4 Cl pz
107 0.251925 4 Cl px 109 -0.220845 4 Cl pz
105 -0.079964 4 Cl py 110 0.033642 4 Cl px
112 -0.029498 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.347839D+00
MO Center= 8.6D-01, -2.2D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.085132 4 Cl py 104 0.444262 4 Cl px
106 0.400304 4 Cl pz 108 0.294025 4 Cl py
107 0.120379 4 Cl px 109 0.108468 4 Cl pz
111 0.039237 4 Cl py
Vector 11 Occ=2.000000D+00 E=-7.345832D+00
MO Center= 7.4D-01, 3.5D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.072661 3 Cl pz 69 -0.579633 3 Cl px
74 0.290770 3 Cl pz 70 0.216103 3 Cl py
72 -0.157123 3 Cl px 73 0.058577 3 Cl py
77 0.040024 3 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.340436D+00
MO Center= 7.4D-01, 3.5D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.094449 3 Cl px 71 0.561358 3 Cl pz
72 0.296558 3 Cl px 74 0.152109 3 Cl pz
70 0.149161 3 Cl py 73 0.040418 3 Cl py
75 0.039529 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.340388D+00
MO Center= 7.4D-01, 3.5D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.210850 3 Cl py 73 0.328096 3 Cl py
71 -0.260841 3 Cl pz 74 -0.070681 3 Cl pz
76 0.043756 3 Cl py 69 -0.031241 3 Cl px
Vector 14 Occ=2.000000D+00 E=-6.008906D+00
MO Center= -1.8D+00, -2.6D-01, -7.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.580694 1 S py 12 0.351690 1 S pz
8 0.310577 1 S py 10 0.203180 1 S px
9 0.188104 1 S pz 7 0.108677 1 S px
14 0.045875 1 S py 15 0.027742 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.006192D+00
MO Center= -1.8D+00, -2.6D-01, -7.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.657494 1 S px 7 0.351951 1 S px
12 -0.253231 1 S pz 9 -0.135557 1 S pz
11 -0.076801 1 S py 13 0.051211 1 S px
8 -0.041103 1 S py
Vector 16 Occ=2.000000D+00 E=-6.002748D+00
MO Center= -1.8D+00, -2.6D-01, -7.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.561036 1 S pz 11 -0.399109 1 S py
9 0.300597 1 S pz 8 -0.213827 1 S py
10 0.169454 1 S px 7 0.090784 1 S px
15 0.041971 1 S pz 14 -0.029793 1 S py
Vector 17 Occ=2.000000D+00 E=-7.877025D-01
MO Center= 4.5D-01, 9.0D-02, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.420235 4 Cl s 103 0.383182 4 Cl s
101 -0.285187 4 Cl s 67 0.279622 3 Cl s
49 -0.260585 2 C s 68 0.256858 3 Cl s
41 0.231165 2 C s 66 -0.190555 3 Cl s
100 -0.141282 4 Cl s 5 0.128212 1 S s
Vector 18 Occ=2.000000D+00 E=-7.145652D-01
MO Center= 6.9D-01, 1.8D-01, -5.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.495240 3 Cl s 68 0.451808 3 Cl s
102 -0.374208 4 Cl s 103 -0.340371 4 Cl s
66 -0.332088 3 Cl s 101 0.250376 4 Cl s
65 -0.165209 3 Cl s 100 0.124395 4 Cl s
64 0.083914 3 Cl s 44 -0.067641 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.429878D-01
MO Center= -1.2D+00, -2.6D-01, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.564870 1 S s 6 0.364981 1 S s
4 -0.323774 1 S s 67 -0.186722 3 Cl s
68 -0.176829 3 Cl s 3 -0.175426 1 S s
102 -0.154926 4 Cl s 103 -0.148176 4 Cl s
49 -0.135630 2 C s 66 0.123897 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.662363D-01
MO Center= -9.4D-02, 4.8D-03, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.378797 2 C s 45 0.337540 2 C s
103 -0.245379 4 Cl s 49 -0.222270 2 C s
102 -0.216351 4 Cl s 5 -0.200523 1 S s
68 -0.185786 3 Cl s 67 -0.166150 3 Cl s
6 -0.151510 1 S s 101 0.140948 4 Cl s
Vector 21 Occ=2.000000D+00 E=-3.191400D-01
MO Center= -7.4D-01, -1.4D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.249973 1 S py 18 0.185491 1 S pz
134 -0.184821 5 H s 80 -0.183724 3 Cl pz
115 0.165237 4 Cl pz 42 -0.159338 2 C px
6 0.148049 1 S s 14 0.136355 1 S py
133 -0.121274 5 H s 71 0.119612 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.932828D-01
MO Center= 4.1D-01, 1.2D-01, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.226534 4 Cl px 78 -0.217427 3 Cl px
44 -0.204938 2 C pz 114 -0.189730 4 Cl py
80 0.169825 3 Cl pz 48 -0.153470 2 C pz
115 0.148342 4 Cl pz 104 -0.147200 4 Cl px
69 0.137940 3 Cl px 103 0.131253 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.651653D-01
MO Center= -1.4D-01, 6.7D-02, 2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.295924 2 C s 16 0.232502 1 S px
114 -0.230993 4 Cl py 6 -0.211712 1 S s
79 -0.212085 3 Cl py 113 -0.187575 4 Cl px
22 -0.159963 1 S s 5 -0.153086 1 S s
105 0.144220 4 Cl py 117 -0.136808 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.429941D-01
MO Center= 1.5D-01, -2.2D-02, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.248644 4 Cl pz 114 0.222139 4 Cl py
6 -0.179848 1 S s 78 -0.173232 3 Cl px
80 -0.170479 3 Cl pz 49 -0.160759 2 C s
106 -0.157418 4 Cl pz 118 0.155274 4 Cl pz
18 -0.147260 1 S pz 117 0.141251 4 Cl py
Vector 25 Occ=2.000000D+00 E=-2.031415D-01
MO Center= 5.7D-01, 5.0D-02, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.377411 3 Cl py 82 0.264449 3 Cl py
114 -0.260324 4 Cl py 113 -0.246058 4 Cl px
70 -0.232029 3 Cl py 117 -0.179495 4 Cl py
76 0.174938 3 Cl py 116 -0.174676 4 Cl px
105 0.158475 4 Cl py 104 0.153060 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.766406D-01
MO Center= 2.2D-01, 1.7D-01, -7.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.395325 3 Cl px 81 0.296707 3 Cl px
115 0.244324 4 Cl pz 69 -0.242858 3 Cl px
16 0.225212 1 S px 80 0.195000 3 Cl pz
75 0.185013 3 Cl px 118 0.167922 4 Cl pz
83 0.149266 3 Cl pz 106 -0.147676 4 Cl pz
Vector 27 Occ=2.000000D+00 E=-1.754359D-01
MO Center= 2.6D-01, 4.2D-02, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.264418 4 Cl pz 80 0.250509 3 Cl pz
113 -0.242269 4 Cl px 79 -0.235859 3 Cl py
16 -0.206188 1 S px 118 0.199697 4 Cl pz
116 -0.183816 4 Cl px 82 -0.180074 3 Cl py
83 0.166781 3 Cl pz 106 -0.160460 4 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.310415D-01
MO Center= -1.3D+00, -2.1D-01, 2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.414473 1 S pz 21 0.281026 1 S pz
17 -0.263843 1 S py 15 0.201097 1 S pz
113 0.195962 4 Cl px 20 -0.187328 1 S py
49 0.181152 2 C s 16 0.172572 1 S px
116 0.157702 4 Cl px 12 -0.138653 1 S pz
Vector 29 Occ=2.000000D+00 E=-7.785845D-02
MO Center= -1.4D-01, 4.8D-01, 8.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.426090 2 C s 45 0.391051 2 C s
47 0.298467 2 C py 43 0.260907 2 C py
22 -0.257946 1 S s 41 0.252770 2 C s
114 -0.237037 4 Cl py 117 -0.198210 4 Cl py
79 -0.182647 3 Cl py 39 0.178803 2 C py
Vector 30 Occ=0.000000D+00 E= 1.295560D-01
MO Center= -2.3D+00, -2.0D+00, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.653287 1 S s 136 -4.202120 5 H s
49 -2.704471 2 C s 23 1.658083 1 S px
84 1.049888 3 Cl s 25 -0.937950 1 S pz
24 -0.750906 1 S py 51 0.665088 2 C py
52 0.549205 2 C pz 19 -0.457993 1 S px
Vector 31 Occ=0.000000D+00 E= 1.606254D-01
MO Center= 3.3D-01, 3.2D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.086196 2 C s 84 -4.034278 3 Cl s
119 -3.777883 4 Cl s 51 -2.272271 2 C py
22 -1.869520 1 S s 87 -1.790649 3 Cl pz
122 1.247810 4 Cl pz 85 1.051423 3 Cl px
120 0.974967 4 Cl px 50 0.934554 2 C px
Vector 32 Occ=0.000000D+00 E= 1.618170D-01
MO Center= -7.8D-01, -5.5D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.334682 1 S s 23 2.523126 1 S px
49 -1.995870 2 C s 50 1.816631 2 C px
24 1.657336 1 S py 119 -1.489608 4 Cl s
136 1.337833 5 H s 84 -0.832143 3 Cl s
122 0.743066 4 Cl pz 120 0.699940 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.669032D-01
MO Center= -2.5D-03, -5.9D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.133546 1 S s 84 3.105082 3 Cl s
49 -2.757305 2 C s 52 1.594702 2 C pz
136 -1.512606 5 H s 87 1.224625 3 Cl pz
119 -1.223901 4 Cl s 122 1.158502 4 Cl pz
120 0.858041 4 Cl px 121 -0.805662 4 Cl py
Vector 34 Occ=0.000000D+00 E= 1.742388D-01
MO Center= -1.1D+00, 4.0D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.941155 2 C s 22 -4.622547 1 S s
119 -4.270884 4 Cl s 51 -2.376054 2 C py
136 1.271705 5 H s 122 1.150896 4 Cl pz
120 1.110321 4 Cl px 24 -1.067314 1 S py
84 -0.968674 3 Cl s 19 -0.835213 1 S px
Vector 35 Occ=0.000000D+00 E= 1.906334D-01
MO Center= -1.8D+00, -7.1D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.275353 1 S pz 119 1.960555 4 Cl s
52 -1.857496 2 C pz 49 -1.104298 2 C s
21 -1.019202 1 S pz 84 -0.961900 3 Cl s
24 -0.728268 1 S py 120 -0.706888 4 Cl px
51 0.683706 2 C py 121 0.667726 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.053393D-01
MO Center= -3.6D-01, 3.5D-01, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.642689 2 C s 22 -6.304726 1 S s
119 -5.058910 4 Cl s 84 -3.875704 3 Cl s
51 -3.595400 2 C py 136 3.508716 5 H s
24 2.814079 1 S py 25 1.550877 1 S pz
50 1.489962 2 C px 122 1.271430 4 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.168632D-01
MO Center= 7.6D-01, -1.1D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.304422 2 C s 22 -2.927296 1 S s
119 -2.349913 4 Cl s 84 -1.943604 3 Cl s
51 -1.862399 2 C py 23 -1.385903 1 S px
120 1.204727 4 Cl px 85 1.100592 3 Cl px
87 -0.592011 3 Cl pz 45 -0.536121 2 C s
Vector 38 Occ=0.000000D+00 E= 2.246072D-01
MO Center= 4.8D-01, -3.9D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.355136 1 S s 121 -1.803744 4 Cl py
136 -1.793508 5 H s 49 -1.226960 2 C s
119 1.038793 4 Cl s 51 1.006250 2 C py
117 0.863900 4 Cl py 25 -0.702867 1 S pz
50 0.656493 2 C px 24 -0.544390 1 S py
Vector 39 Occ=0.000000D+00 E= 2.354150D-01
MO Center= -3.3D-01, 5.8D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.367566 2 C s 119 -3.758494 4 Cl s
51 -2.770187 2 C py 22 -1.974087 1 S s
87 -1.898828 3 Cl pz 136 -1.780010 5 H s
84 -1.742346 3 Cl s 23 -1.661093 1 S px
24 -1.322083 1 S py 122 1.073712 4 Cl pz
Vector 40 Occ=0.000000D+00 E= 2.419016D-01
MO Center= -2.7D-01, 4.2D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.014749 1 S s 136 -2.359770 5 H s
50 1.779435 2 C px 86 -1.773025 3 Cl py
49 1.744622 2 C s 84 -1.360821 3 Cl s
25 -1.268070 1 S pz 122 1.003855 4 Cl pz
19 0.969220 1 S px 52 -0.896975 2 C pz
Vector 41 Occ=0.000000D+00 E= 2.499457D-01
MO Center= -7.1D-02, 2.7D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.100057 2 C s 119 -5.562227 4 Cl s
84 -5.203176 3 Cl s 22 -4.956953 1 S s
136 4.551391 5 H s 51 -3.692382 2 C py
50 2.754278 2 C px 24 2.206232 1 S py
25 1.828443 1 S pz 86 1.316151 3 Cl py
Vector 42 Occ=0.000000D+00 E= 2.540051D-01
MO Center= 8.0D-01, 1.9D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.869415 2 C s 22 -3.318309 1 S s
85 2.121577 3 Cl px 136 1.837703 5 H s
119 -1.775127 4 Cl s 51 -1.676936 2 C py
122 1.434503 4 Cl pz 120 -1.236812 4 Cl px
24 0.996347 1 S py 84 -0.870680 3 Cl s
Vector 43 Occ=0.000000D+00 E= 2.624257D-01
MO Center= 2.5D-01, 1.1D+00, 7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.539843 2 C pz 22 3.065728 1 S s
49 -2.445490 2 C s 84 2.452456 3 Cl s
50 2.343102 2 C px 119 -2.255748 4 Cl s
51 1.571431 2 C py 121 -1.476304 4 Cl py
136 -1.289856 5 H s 25 -0.883542 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.715578D-01
MO Center= -1.1D+00, -2.6D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.648260 1 S s 49 -8.760298 2 C s
23 2.997393 1 S px 136 -2.993148 5 H s
50 2.831126 2 C px 6 -1.451079 1 S s
51 1.071434 2 C py 45 0.850606 2 C s
135 0.775164 5 H s 25 -0.673837 1 S pz
Vector 45 Occ=0.000000D+00 E= 2.812784D-01
MO Center= -7.6D-01, 5.2D-01, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.501392 2 C pz 119 -2.992270 4 Cl s
22 2.934722 1 S s 135 -2.093821 5 H s
49 -2.017110 2 C s 51 -1.818822 2 C py
84 1.646124 3 Cl s 24 1.614714 1 S py
23 1.387033 1 S px 86 1.264582 3 Cl py
Vector 46 Occ=0.000000D+00 E= 2.877488D-01
MO Center= -3.8D-01, 3.1D-01, 5.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.357453 3 Cl s 49 -5.381033 2 C s
50 -4.300564 2 C px 52 3.592946 2 C pz
24 -2.324021 1 S py 136 -2.178644 5 H s
119 2.075230 4 Cl s 25 -1.713098 1 S pz
87 1.558160 3 Cl pz 122 -1.187087 4 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.016535D-01
MO Center= -4.5D-02, -1.4D-02, 3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.235286 2 C s 119 -7.891123 4 Cl s
22 -4.168642 1 S s 50 3.040379 2 C px
51 -2.948770 2 C py 84 -2.635785 3 Cl s
121 -2.198618 4 Cl py 52 1.683889 2 C pz
122 1.685360 4 Cl pz 135 1.209888 5 H s
Vector 48 Occ=0.000000D+00 E= 3.261204D-01
MO Center= 4.6D-01, 1.7D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -9.239176 3 Cl s 49 8.783353 2 C s
119 -6.421538 4 Cl s 22 6.292317 1 S s
50 3.909743 2 C px 87 -3.054302 3 Cl pz
23 1.877822 1 S px 85 1.700417 3 Cl px
120 1.322361 4 Cl px 51 -1.288574 2 C py
Vector 49 Occ=0.000000D+00 E= 3.548325D-01
MO Center= 1.0D-01, 2.0D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.396578 2 C s 22 -11.012328 1 S s
84 -10.474117 3 Cl s 52 -4.574051 2 C pz
51 -3.801964 2 C py 87 -2.845275 3 Cl pz
23 -2.511433 1 S px 119 2.443504 4 Cl s
136 1.972482 5 H s 103 -1.411137 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.788715D-01
MO Center= -4.8D-01, 5.3D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 31.582019 2 C s 119 -18.087566 4 Cl s
51 -8.083147 2 C py 22 -6.806978 1 S s
84 -6.646099 3 Cl s 122 3.617293 4 Cl pz
120 3.062536 4 Cl px 135 -1.985248 5 H s
121 -1.741269 4 Cl py 50 1.710255 2 C px
Vector 51 Occ=0.000000D+00 E= 4.757047D-01
MO Center= -1.9D+00, -2.7D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.849686 2 C s 22 -4.370696 1 S s
84 -1.895647 3 Cl s 20 -1.788024 1 S py
21 -1.780934 1 S pz 25 1.697510 1 S pz
23 -1.656655 1 S px 51 -1.636475 2 C py
24 1.509059 1 S py 136 1.445702 5 H s
Vector 52 Occ=0.000000D+00 E= 4.879107D-01
MO Center= -1.9D+00, -3.9D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.731698 1 S px 119 -2.500328 4 Cl s
49 2.240314 2 C s 22 2.151397 1 S s
50 1.352964 2 C px 20 1.341751 1 S py
23 -1.120196 1 S px 24 -0.987714 1 S py
136 -0.984384 5 H s 135 -0.809674 5 H s
Vector 53 Occ=0.000000D+00 E= 5.019219D-01
MO Center= -1.8D+00, -3.1D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.967470 1 S pz 119 -1.890319 4 Cl s
49 1.735913 2 C s 25 -1.510056 1 S pz
20 -1.406971 1 S py 19 1.198035 1 S px
24 0.815252 1 S py 18 -0.737843 1 S pz
23 -0.659703 1 S px 52 0.588389 2 C pz
Vector 54 Occ=0.000000D+00 E= 5.411308D-01
MO Center= -5.7D-01, -1.3D-01, -4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.558025 2 C s 119 -6.204825 4 Cl s
51 -2.508917 2 C py 135 -1.501243 5 H s
84 -1.330998 3 Cl s 122 1.307697 4 Cl pz
50 1.266685 2 C px 20 -1.042627 1 S py
120 1.011433 4 Cl px 22 -0.943905 1 S s
Vector 55 Occ=0.000000D+00 E= 5.615744D-01
MO Center= -6.7D-01, -1.6D-01, -4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.177920 4 Cl s 22 -1.868104 1 S s
135 1.410575 5 H s 49 -1.183919 2 C s
50 -0.957636 2 C px 52 -0.874906 2 C pz
21 0.799507 1 S pz 83 -0.709752 3 Cl pz
51 0.632966 2 C py 116 -0.624905 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.726444D-01
MO Center= -2.9D-01, -1.7D-01, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.093346 2 C s 84 -3.974347 3 Cl s
119 -3.647003 4 Cl s 22 -3.392571 1 S s
51 -2.521901 2 C py 118 1.533484 4 Cl pz
87 -1.392321 3 Cl pz 136 0.952125 5 H s
50 0.827021 2 C px 23 -0.815065 1 S px
Vector 57 Occ=0.000000D+00 E= 5.892026D-01
MO Center= 5.9D-01, -2.1D-01, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.580365 2 C s 135 1.309222 5 H s
83 -1.297176 3 Cl pz 22 -1.177645 1 S s
81 1.007276 3 Cl px 49 -0.950535 2 C s
117 -0.897308 4 Cl py 116 0.813736 4 Cl px
119 0.768756 4 Cl s 85 -0.724160 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.084260D-01
MO Center= 1.3D-01, 2.0D-01, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.507585 2 C s 84 -3.808193 3 Cl s
22 -2.681614 1 S s 119 -2.120361 4 Cl s
51 -1.831259 2 C py 52 -1.624701 2 C pz
83 -1.559425 3 Cl pz 136 1.318511 5 H s
135 -1.109504 5 H s 20 -1.043145 1 S py
Vector 59 Occ=0.000000D+00 E= 6.150852D-01
MO Center= -8.4D-01, -3.4D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.249863 2 C s 119 -4.551078 4 Cl s
135 -3.526877 5 H s 20 -2.532893 1 S py
51 -2.417995 2 C py 84 -2.064220 3 Cl s
136 1.895950 5 H s 22 -1.611935 1 S s
21 -1.501540 1 S pz 24 1.473240 1 S py
Vector 60 Occ=0.000000D+00 E= 6.411684D-01
MO Center= 7.8D-01, 8.4D-03, 6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.419567 2 C s 22 -1.829139 1 S s
84 -1.655322 3 Cl s 117 -1.340349 4 Cl py
136 1.299202 5 H s 51 -1.160178 2 C py
119 -1.069628 4 Cl s 116 -0.965177 4 Cl px
121 0.912965 4 Cl py 118 -0.768381 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.449144D-01
MO Center= 6.1D-01, -1.8D-01, -3.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.642558 5 H s 118 -1.340055 4 Cl pz
83 1.219219 3 Cl pz 46 -1.029924 2 C px
136 -0.950493 5 H s 87 -0.942905 3 Cl pz
50 0.891107 2 C px 45 -0.843197 2 C s
120 -0.744413 4 Cl px 122 0.745349 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.540651D-01
MO Center= 7.6D-01, 1.1D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.571597 3 Cl px 85 -1.384046 3 Cl px
22 1.176101 1 S s 116 -1.039361 4 Cl px
49 -1.000794 2 C s 118 0.895151 4 Cl pz
120 0.862617 4 Cl px 50 0.771930 2 C px
122 -0.687646 4 Cl pz 78 -0.612459 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.545956D-01
MO Center= 5.6D-01, 1.1D-01, -4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.292301 2 C s 119 -3.244827 4 Cl s
84 -2.885843 3 Cl s 51 -1.559749 2 C py
82 -1.507670 3 Cl py 50 1.256062 2 C px
116 1.113074 4 Cl px 136 1.028139 5 H s
86 0.984417 3 Cl py 45 0.943390 2 C s
Vector 64 Occ=0.000000D+00 E= 6.618439D-01
MO Center= 2.9D-01, 8.3D-02, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.880836 2 C s 119 -3.436326 4 Cl s
84 -2.170918 3 Cl s 51 -2.034910 2 C py
135 -1.327501 5 H s 22 -1.310048 1 S s
46 1.071833 2 C px 120 1.050266 4 Cl px
81 0.971854 3 Cl px 117 -0.944909 4 Cl py
Vector 65 Occ=0.000000D+00 E= 6.643328D-01
MO Center= 4.8D-01, 1.1D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.223296 1 S s 49 -1.924150 2 C s
45 1.311843 2 C s 117 -1.262638 4 Cl py
82 1.177564 3 Cl py 86 -1.016652 3 Cl py
116 0.889116 4 Cl px 51 0.825036 2 C py
23 0.743606 1 S px 47 -0.702312 2 C py
Vector 66 Occ=0.000000D+00 E= 6.990575D-01
MO Center= 4.0D-01, 1.4D-01, -4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.937318 1 S s 48 1.607429 2 C pz
119 -1.526889 4 Cl s 135 -1.002237 5 H s
83 0.760794 3 Cl pz 118 0.692785 4 Cl pz
82 0.579196 3 Cl py 52 -0.540065 2 C pz
136 -0.535807 5 H s 103 -0.514637 4 Cl s
Vector 67 Occ=0.000000D+00 E= 7.082910D-01
MO Center= 1.7D-01, -9.9D-02, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.476271 2 C s 22 -3.970753 1 S s
119 -3.129173 4 Cl s 84 -2.634768 3 Cl s
136 2.165287 5 H s 51 -1.839552 2 C py
135 -1.411184 5 H s 20 -1.379544 1 S py
24 1.066861 1 S py 21 -0.904613 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.392630D-01
MO Center= 5.4D-01, 1.1D-01, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.387814 3 Cl s 49 1.268849 2 C s
48 -0.839563 2 C pz 97 -0.569758 3 Cl d 2
21 -0.466764 1 S pz 117 0.461273 4 Cl py
51 -0.446235 2 C py 119 0.406828 4 Cl s
6 -0.404587 1 S s 83 -0.397347 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.579066D-01
MO Center= 1.8D-01, 1.0D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.995513 4 Cl s 22 -3.351584 1 S s
49 -2.644691 2 C s 136 1.329736 5 H s
50 -1.084924 2 C px 48 -0.966853 2 C pz
118 -0.964277 4 Cl pz 19 -0.905715 1 S px
46 -0.892889 2 C px 84 0.893783 3 Cl s
Vector 70 Occ=0.000000D+00 E= 7.629780D-01
MO Center= 2.4D-01, 1.9D-01, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.104182 3 Cl s 22 -1.396495 1 S s
48 1.390766 2 C pz 119 -0.979986 4 Cl s
81 -0.792445 3 Cl px 83 0.772411 3 Cl pz
46 -0.726613 2 C px 136 0.683640 5 H s
87 0.572141 3 Cl pz 19 -0.554981 1 S px
Vector 71 Occ=0.000000D+00 E= 7.953941D-01
MO Center= -9.4D-01, -9.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.483139 3 Cl s 6 2.303523 1 S s
49 -1.857280 2 C s 22 -1.726051 1 S s
50 -1.229867 2 C px 46 1.188283 2 C px
135 -0.993037 5 H s 5 -0.954648 1 S s
136 0.752309 5 H s 52 0.688671 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.670634D-01
MO Center= -1.9D-01, 2.0D-02, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.139417 2 C s 84 -2.175297 3 Cl s
22 -1.939577 1 S s 48 -1.016308 2 C pz
83 -0.824824 3 Cl pz 21 0.748056 1 S pz
117 0.689134 4 Cl py 85 0.685212 3 Cl px
51 -0.678753 2 C py 116 0.617327 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.801853D-01
MO Center= -2.8D-01, 6.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.018312 2 C s 119 -4.435375 4 Cl s
84 -3.627318 3 Cl s 22 -2.091386 1 S s
51 -1.556892 2 C py 46 1.508749 2 C px
47 -1.496854 2 C py 120 0.941850 4 Cl px
87 -0.889393 3 Cl pz 24 -0.713366 1 S py
Vector 74 Occ=0.000000D+00 E= 8.881956D-01
MO Center= 1.8D-01, 4.6D-01, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.198118 2 C s 119 -3.604155 4 Cl s
84 -1.857944 3 Cl s 22 -1.786010 1 S s
6 -1.563836 1 S s 47 -1.462647 2 C py
51 -1.380385 2 C py 46 -1.079829 2 C px
82 0.877532 3 Cl py 122 0.830084 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.969394D-01
MO Center= 2.8D-01, 1.7D-01, 8.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.503795 2 C s 84 -3.416297 3 Cl s
6 -2.215461 1 S s 119 -2.051189 4 Cl s
51 -1.656739 2 C py 22 -1.414827 1 S s
46 -1.283119 2 C px 87 -1.072138 3 Cl pz
81 0.905423 3 Cl px 50 0.810858 2 C px
Vector 76 Occ=0.000000D+00 E= 9.441829D-01
MO Center= -7.4D-01, -7.4D-02, -6.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.084836 3 Cl s 49 -2.345868 2 C s
22 1.495686 1 S s 52 1.479144 2 C pz
134 1.012539 5 H s 136 -0.922985 5 H s
24 -0.916720 1 S py 25 -0.912274 1 S pz
135 -0.882067 5 H s 68 -0.829116 3 Cl s
Vector 77 Occ=0.000000D+00 E= 9.738805D-01
MO Center= -1.2D-01, 9.5D-02, -7.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.069604 4 Cl s 22 -2.330167 1 S s
84 1.915700 3 Cl s 49 -1.902167 2 C s
50 -1.879239 2 C px 46 1.496896 2 C px
6 1.237986 1 S s 135 1.039554 5 H s
45 -0.933348 2 C s 134 -0.852796 5 H s
Vector 78 Occ=0.000000D+00 E= 9.909058D-01
MO Center= 2.1D-02, 2.3D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.885710 4 Cl s 49 -4.103176 2 C s
52 -1.938789 2 C pz 48 1.829076 2 C pz
6 1.459159 1 S s 103 -1.432172 4 Cl s
51 1.292172 2 C py 121 0.931014 4 Cl py
68 0.925043 3 Cl s 120 -0.915352 4 Cl px
Vector 79 Occ=0.000000D+00 E= 1.020700D+00
MO Center= -1.4D+00, -1.6D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.133172 2 C s 6 -4.453406 1 S s
119 -4.222218 4 Cl s 84 -3.139084 3 Cl s
51 -2.929175 2 C py 22 -2.150048 1 S s
5 2.078178 1 S s 19 -1.666461 1 S px
134 1.221943 5 H s 122 0.926066 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.066046D+00
MO Center= -1.3D+00, -6.7D-01, -5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.682330 2 C s 84 -4.064613 3 Cl s
22 -2.700374 1 S s 119 -2.654148 4 Cl s
51 -2.222682 2 C py 6 -2.202599 1 S s
52 -1.143071 2 C pz 5 0.960580 1 S s
141 0.922425 5 H py 87 -0.911833 3 Cl pz
Vector 81 Occ=0.000000D+00 E= 1.099470D+00
MO Center= -9.8D-01, -5.5D-01, -5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.815340 2 C s 119 -6.387998 4 Cl s
51 -2.604631 2 C py 84 -2.383832 3 Cl s
22 -1.536242 1 S s 50 1.379848 2 C px
122 1.323260 4 Cl pz 140 -1.126499 5 H px
45 -1.113937 2 C s 135 -1.099771 5 H s
Vector 82 Occ=0.000000D+00 E= 1.188825D+00
MO Center= -2.2D-01, 2.5D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.151427 2 C s 22 -5.317543 1 S s
45 -3.922607 2 C s 6 2.378381 1 S s
51 -2.135079 2 C py 23 -2.097928 1 S px
119 -1.834751 4 Cl s 41 1.805045 2 C s
67 1.225653 3 Cl s 68 -1.141599 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.250980D+00
MO Center= -1.4D-01, 3.0D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.269410 2 C s 47 -1.230209 2 C py
62 -0.699437 2 C d 2 119 -0.697103 4 Cl s
59 0.660901 2 C d -1 68 -0.662615 3 Cl s
22 -0.627731 1 S s 6 -0.612321 1 S s
82 0.509646 3 Cl py 48 -0.497972 2 C pz
Vector 84 Occ=0.000000D+00 E= 1.297055D+00
MO Center= -1.9D-01, 3.3D-01, 1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.760110 2 C s 119 -1.692878 4 Cl s
22 -1.022367 1 S s 51 -0.870383 2 C py
47 -0.780483 2 C py 84 -0.775983 3 Cl s
61 0.703536 2 C d 1 68 -0.670587 3 Cl s
59 -0.664380 2 C d -1 67 0.653292 3 Cl s
Vector 85 Occ=0.000000D+00 E= 1.305701D+00
MO Center= 2.2D-01, 3.5D-01, 3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.325372 3 Cl s 49 -2.079277 2 C s
68 -1.168473 3 Cl s 102 -1.148952 4 Cl s
103 1.103349 4 Cl s 45 1.085193 2 C s
119 -0.986810 4 Cl s 22 0.919134 1 S s
87 0.889950 3 Cl pz 67 0.868548 3 Cl s
Vector 86 Occ=0.000000D+00 E= 1.324486D+00
MO Center= 2.1D-01, 2.0D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.683328 2 C s 84 -2.501918 3 Cl s
68 1.523395 3 Cl s 22 -1.390158 1 S s
67 -1.391791 3 Cl s 103 -1.375155 4 Cl s
102 1.272539 4 Cl s 119 1.131786 4 Cl s
87 -0.940432 3 Cl pz 52 -0.847676 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.432348D+00
MO Center= 1.2D-01, 1.6D-01, 2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.753072 2 C s 6 -3.444889 1 S s
103 -3.221283 4 Cl s 47 -2.137774 2 C py
41 -1.722456 2 C s 102 1.713916 4 Cl s
68 -1.672636 3 Cl s 16 -1.281709 1 S px
19 -1.122773 1 S px 46 -1.048452 2 C px
Vector 88 Occ=0.000000D+00 E= 1.510432D+00
MO Center= -5.0D-01, -4.5D-02, -4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.456327 4 Cl s 46 -2.913711 2 C px
49 2.562265 2 C s 119 -2.392565 4 Cl s
17 -1.853051 1 S py 48 -1.834701 2 C pz
134 -1.589719 5 H s 135 -1.506038 5 H s
58 1.441448 2 C d -2 141 -1.311534 5 H py
Vector 89 Occ=0.000000D+00 E= 1.525481D+00
MO Center= -7.7D-02, 1.7D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.800580 3 Cl s 46 -2.694698 2 C px
6 -2.446141 1 S s 45 -2.274126 2 C s
22 1.806556 1 S s 48 1.667904 2 C pz
83 1.601528 3 Cl pz 67 -1.505962 3 Cl s
103 1.350702 4 Cl s 135 1.292563 5 H s
Vector 90 Occ=0.000000D+00 E= 1.547607D+00
MO Center= -5.9D-01, -1.9D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.007311 4 Cl s 48 2.871404 2 C pz
49 2.647088 2 C s 68 2.160171 3 Cl s
6 2.070379 1 S s 135 -2.035655 5 H s
84 -1.832665 3 Cl s 134 -1.719290 5 H s
141 -1.458922 5 H py 17 -1.294447 1 S py
Vector 91 Occ=0.000000D+00 E= 1.912232D+00
MO Center= -1.8D+00, -2.4D-01, -8.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.441598 1 S pz 17 1.395444 1 S py
15 1.276197 1 S pz 14 -1.182508 1 S py
49 1.188274 2 C s 20 -0.945476 1 S py
21 0.913405 1 S pz 119 -0.703660 4 Cl s
16 -0.589396 1 S px 25 -0.530788 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.977858D+00
MO Center= -1.8D+00, -1.7D-01, 1.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.365816 2 C s 18 2.174374 1 S pz
119 -2.052889 4 Cl s 17 1.929997 1 S py
6 -1.899610 1 S s 134 1.675240 5 H s
84 -1.562603 3 Cl s 16 -1.463375 1 S px
15 -1.297104 1 S pz 51 -1.151990 2 C py
Vector 93 Occ=0.000000D+00 E= 2.110629D+00
MO Center= -1.7D+00, -1.7D-01, -5.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.552578 1 S px 22 -2.383860 1 S s
45 -2.030823 2 C s 6 2.003319 1 S s
17 1.897082 1 S py 13 -1.540589 1 S px
46 1.520289 2 C px 47 1.045322 2 C py
49 1.005220 2 C s 14 -0.994202 1 S py
Vector 94 Occ=0.000000D+00 E= 2.387425D+00
MO Center= -1.5D+00, -2.1D-01, -7.9D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.857850 1 S d 0 33 -0.621957 1 S d 0
6 0.470947 1 S s 84 0.443907 3 Cl s
26 0.428346 1 S d -2 134 -0.376078 5 H s
30 0.364215 1 S d 2 111 -0.358978 4 Cl py
114 0.351900 4 Cl py 31 -0.339756 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.408077D+00
MO Center= -1.7D+00, -2.0D-01, -5.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.004138 1 S d -1 32 -0.951688 1 S d -1
134 0.828300 5 H s 6 -0.810969 1 S s
49 -0.617113 2 C s 84 0.508009 3 Cl s
21 0.344818 1 S pz 29 0.341670 1 S d 1
34 -0.312050 1 S d 1 135 0.285222 5 H s
Vector 96 Occ=0.000000D+00 E= 2.423994D+00
MO Center= -1.1D+00, -2.2D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.120336 2 C s 29 -0.672668 1 S d 1
110 0.625742 4 Cl px 113 -0.598479 4 Cl px
114 -0.539472 4 Cl py 111 0.529974 4 Cl py
34 0.498475 1 S d 1 30 0.488863 1 S d 2
84 -0.482712 3 Cl s 116 0.390532 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.469390D+00
MO Center= 7.0D-01, 3.6D-02, -1.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.092530 4 Cl pz 112 -1.014902 4 Cl pz
79 -1.009523 3 Cl py 76 0.949962 3 Cl py
114 0.911669 4 Cl py 111 -0.860483 4 Cl py
78 0.744237 3 Cl px 118 -0.734440 4 Cl pz
75 -0.711196 3 Cl px 82 0.645454 3 Cl py
Vector 98 Occ=0.000000D+00 E= 2.484518D+00
MO Center= 5.2D-01, 1.4D-01, -6.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.345424 3 Cl py 76 1.260701 3 Cl py
78 -0.959746 3 Cl px 75 0.908414 3 Cl px
49 -0.833328 2 C s 82 0.809007 3 Cl py
114 -0.753266 4 Cl py 111 0.704050 4 Cl py
113 -0.594951 4 Cl px 81 0.553095 3 Cl px
Vector 99 Occ=0.000000D+00 E= 2.499367D+00
MO Center= -6.5D-01, -1.7D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.814956 4 Cl py 111 -0.717801 4 Cl py
35 -0.698012 1 S d 2 30 0.691220 1 S d 2
45 0.606103 2 C s 6 -0.600375 1 S s
16 -0.515603 1 S px 113 0.450738 4 Cl px
47 -0.434592 2 C py 110 -0.412643 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.509935D+00
MO Center= 1.6D-01, -2.1D-02, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.988725 3 Cl pz 114 -0.938813 4 Cl py
77 -0.873709 3 Cl pz 111 0.836577 4 Cl py
79 0.725702 3 Cl py 115 0.655247 4 Cl pz
76 -0.646530 3 Cl py 112 -0.588464 4 Cl pz
22 -0.571220 1 S s 113 -0.561315 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.515583D+00
MO Center= 5.3D-01, -9.6D-03, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.074101 2 C s 78 -1.135992 3 Cl px
75 1.039049 3 Cl px 113 -0.972908 4 Cl px
22 -0.927709 1 S s 110 0.877350 4 Cl px
119 -0.817769 4 Cl s 79 0.787160 3 Cl py
114 0.746253 4 Cl py 84 -0.738676 3 Cl s
Vector 102 Occ=0.000000D+00 E= 2.577957D+00
MO Center= -3.0D-01, -1.5D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.197951 5 H s 46 1.081520 2 C px
17 0.973666 1 S py 49 0.849554 2 C s
31 0.826724 1 S d -2 115 0.742815 4 Cl pz
45 -0.723958 2 C s 112 -0.613798 4 Cl pz
26 -0.593042 1 S d -2 18 0.528294 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.584885D+00
MO Center= 3.9D-01, 1.1D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.878951 2 C s 119 -0.843539 4 Cl s
50 0.614084 2 C px 46 -0.607795 2 C px
45 0.595612 2 C s 31 -0.574436 1 S d -2
6 -0.547379 1 S s 88 0.528112 3 Cl d -2
17 -0.506824 1 S py 16 -0.485163 1 S px
Vector 104 Occ=0.000000D+00 E= 2.601974D+00
MO Center= 5.2D-01, 7.0D-02, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.518039 3 Cl s 49 1.463754 2 C s
80 1.300709 3 Cl pz 48 1.041773 2 C pz
52 -1.036858 2 C pz 77 -0.992855 3 Cl pz
78 -0.917508 3 Cl px 113 0.920586 4 Cl px
68 0.785802 3 Cl s 110 -0.721132 4 Cl px
Vector 105 Occ=0.000000D+00 E= 2.609147D+00
MO Center= 6.7D-01, -5.2D-02, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.520030 2 C s 22 -1.357460 1 S s
119 -1.044426 4 Cl s 84 -0.904542 3 Cl s
115 -0.764860 4 Cl pz 51 -0.695111 2 C py
80 0.670189 3 Cl pz 112 0.616399 4 Cl pz
77 -0.572222 3 Cl pz 114 0.567812 4 Cl py
Vector 106 Occ=0.000000D+00 E= 2.622372D+00
MO Center= 5.8D-01, 9.5D-02, -3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.052214 2 C s 119 -0.819448 4 Cl s
92 0.598152 3 Cl d 2 127 -0.467223 4 Cl d 2
126 -0.453307 4 Cl d 1 113 -0.450718 4 Cl px
97 -0.395997 3 Cl d 2 84 -0.378069 3 Cl s
135 -0.378702 5 H s 110 0.373968 4 Cl px
Vector 107 Occ=0.000000D+00 E= 2.630911D+00
MO Center= 5.4D-01, 1.7D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.831143 2 C pz 78 -0.648655 3 Cl px
113 0.641798 4 Cl px 88 0.526529 3 Cl d -2
75 0.511134 3 Cl px 89 0.506341 3 Cl d -1
110 -0.491151 4 Cl px 119 0.479262 4 Cl s
49 -0.458253 2 C s 103 -0.421614 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.677535D+00
MO Center= 2.7D-01, -7.6D-03, 6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.308203 4 Cl s 45 1.090650 2 C s
134 -0.961722 5 H s 22 -0.910946 1 S s
49 -0.774540 2 C s 6 -0.758527 1 S s
17 -0.756160 1 S py 46 -0.714931 2 C px
16 -0.688434 1 S px 113 0.673589 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.708422D+00
MO Center= 4.7D-01, 6.3D-02, -4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.116526 2 C s 119 -1.092779 4 Cl s
134 0.796744 5 H s 6 -0.777056 1 S s
135 -0.509803 5 H s 127 0.495494 4 Cl d 2
89 0.484446 3 Cl d -1 48 -0.456362 2 C pz
88 -0.402836 3 Cl d -2 92 -0.401024 3 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.740295D+00
MO Center= 6.3D-01, 6.7D-02, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.651973 2 C s 22 -1.245503 1 S s
115 0.796806 4 Cl pz 46 0.763464 2 C px
80 -0.677336 3 Cl pz 47 -0.614087 2 C py
112 -0.593432 4 Cl pz 50 -0.523812 2 C px
77 0.493130 3 Cl pz 6 -0.475040 1 S s
Vector 111 Occ=0.000000D+00 E= 2.756287D+00
MO Center= 6.7D-01, 9.0D-02, -8.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.125126 2 C s 119 -2.409228 4 Cl s
84 -1.876188 3 Cl s 6 -1.355054 1 S s
51 -1.181951 2 C py 47 -0.905086 2 C py
46 -0.857869 2 C px 22 -0.837186 1 S s
134 0.751515 5 H s 50 0.693397 2 C px
Vector 112 Occ=0.000000D+00 E= 2.785432D+00
MO Center= 5.4D-01, 8.2D-02, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.253893 2 C pz 68 0.675632 3 Cl s
52 -0.593045 2 C pz 125 -0.575700 4 Cl d 0
134 -0.570237 5 H s 103 -0.566492 4 Cl s
91 -0.502243 3 Cl d 1 119 0.500072 4 Cl s
80 0.495979 3 Cl pz 130 0.478481 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.807434D+00
MO Center= 5.1D-01, 1.8D-01, -5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.405875 2 C s 84 -1.247677 3 Cl s
48 -1.001186 2 C pz 68 -0.837456 3 Cl s
83 -0.839538 3 Cl pz 6 -0.785129 1 S s
45 0.775750 2 C s 134 0.741072 5 H s
90 0.736440 3 Cl d 0 95 -0.677889 3 Cl d 0
Vector 114 Occ=0.000000D+00 E= 2.847936D+00
MO Center= -8.3D-01, -6.7D-01, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.396994 5 H s 49 2.555165 2 C s
6 -2.090676 1 S s 119 -1.855544 4 Cl s
133 -1.391472 5 H s 135 -1.252780 5 H s
17 1.022073 1 S py 84 -0.904557 3 Cl s
18 0.877985 1 S pz 141 0.852966 5 H py
Vector 115 Occ=0.000000D+00 E= 2.916685D+00
MO Center= 2.1D-01, 2.1D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.206682 2 C s 45 2.346473 2 C s
103 -1.782089 4 Cl s 47 -1.462931 2 C py
119 -1.444958 4 Cl s 134 -1.122827 5 H s
22 -0.932226 1 S s 46 0.932160 2 C px
84 -0.902335 3 Cl s 68 -0.869514 3 Cl s
Vector 116 Occ=0.000000D+00 E= 3.183501D+00
MO Center= -2.8D-01, 4.4D-01, 7.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.250466 2 C s 49 -2.902380 2 C s
6 -1.663085 1 S s 43 -1.506841 2 C py
16 -1.377770 1 S px 22 1.262947 1 S s
119 1.059104 4 Cl s 39 1.037555 2 C py
103 -0.996002 4 Cl s 17 -0.771019 1 S py
Vector 117 Occ=0.000000D+00 E= 3.329003D+00
MO Center= 5.7D-03, 5.3D-01, -6.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.657038 2 C px 45 1.649469 2 C s
49 -1.648780 2 C s 103 -1.378453 4 Cl s
68 -1.285458 3 Cl s 80 -1.154745 3 Cl pz
38 -1.096991 2 C px 115 0.932428 4 Cl pz
46 0.783228 2 C px 77 0.745814 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.387129D+00
MO Center= 2.7D-02, 5.4D-01, 3.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.924527 4 Cl s 44 -1.683728 2 C pz
68 -1.305517 3 Cl s 40 1.116722 2 C pz
61 1.069399 2 C d 1 48 -1.031712 2 C pz
113 -1.014480 4 Cl px 80 -1.004055 3 Cl pz
115 -0.991040 4 Cl pz 114 0.870834 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.586493D+00
MO Center= -1.4D-01, 5.9D-01, 5.2D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.427134 2 C s 57 -1.036617 2 C d 2
45 -0.898589 2 C s 62 0.719451 2 C d 2
119 -0.619058 4 Cl s 22 -0.606737 1 S s
47 0.533692 2 C py 84 -0.431526 3 Cl s
51 -0.414491 2 C py 103 0.399396 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.617377D+00
MO Center= -1.3D-01, 6.7D-01, 4.3D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.730098 2 C s 55 -0.691340 2 C d 0
68 0.642041 3 Cl s 80 0.596948 3 Cl pz
58 0.561983 2 C d -2 54 0.554025 2 C d -1
46 -0.516147 2 C px 84 -0.517451 3 Cl s
53 -0.510500 2 C d -2 59 -0.478282 2 C d -1
Vector 121 Occ=0.000000D+00 E= 3.637881D+00
MO Center= -1.1D-01, 6.4D-01, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.266085 4 Cl s 48 -0.832273 2 C pz
115 -0.728781 4 Cl pz 55 -0.700492 2 C d 0
56 0.702558 2 C d 1 59 0.695634 2 C d -1
113 -0.614687 4 Cl px 45 -0.609951 2 C s
60 0.559599 2 C d 0 119 -0.531732 4 Cl s
Vector 122 Occ=0.000000D+00 E= 3.735848D+00
MO Center= -1.8D-01, 5.5D-01, 9.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.972628 2 C pz 6 0.847789 1 S s
54 0.750658 2 C d -1 53 0.675344 2 C d -2
59 -0.677369 2 C d -1 46 0.643890 2 C px
58 -0.609166 2 C d -2 103 -0.582732 4 Cl s
56 0.543299 2 C d 1 68 0.499867 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.742495D+00
MO Center= -1.1D-01, 6.6D-01, 1.1D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.385426 2 C px 6 1.114368 1 S s
58 -0.938711 2 C d -2 68 -0.902763 3 Cl s
49 -0.857279 2 C s 53 0.817400 2 C d -2
84 0.785676 3 Cl s 60 0.638882 2 C d 0
16 0.609795 1 S px 56 -0.605260 2 C d 1
Vector 124 Occ=0.000000D+00 E= 3.945298D+00
MO Center= -1.4D+00, -1.2D+00, -9.2D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.085206 2 C s 84 -1.473668 3 Cl s
119 -0.966217 4 Cl s 139 0.970628 5 H pz
22 -0.842984 1 S s 138 -0.760383 5 H py
51 -0.714367 2 C py 142 -0.636123 5 H pz
141 0.538688 5 H py 6 -0.475774 1 S s
Vector 125 Occ=0.000000D+00 E= 3.996667D+00
MO Center= -1.4D+00, -1.2D+00, -8.9D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.862250 2 C s 6 -1.351985 1 S s
137 1.120759 5 H px 119 -0.987710 4 Cl s
140 -0.861624 5 H px 135 0.608681 5 H s
142 0.534596 5 H pz 139 -0.471772 5 H pz
84 -0.466504 3 Cl s 141 0.451711 5 H py
Vector 126 Occ=0.000000D+00 E= 4.085746D+00
MO Center= -1.4D+00, -1.2D+00, -8.8D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.411952 2 C s 119 -1.955542 4 Cl s
135 -1.297107 5 H s 141 -1.028185 5 H py
138 0.988308 5 H py 51 -0.901190 2 C py
22 -0.801215 1 S s 6 0.789934 1 S s
84 -0.748478 3 Cl s 142 -0.741396 5 H pz
Vector 127 Occ=0.000000D+00 E= 8.257684D+00
MO Center= -1.8D+00, -2.7D-01, -8.9D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.010564 1 S s 49 -2.682476 2 C s
3 -2.560742 1 S s 5 -1.890042 1 S s
119 1.182815 4 Cl s 6 1.130624 1 S s
84 1.034221 3 Cl s 51 0.731064 2 C py
2 0.456647 1 S s 134 0.402530 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010810D+01
MO Center= 7.7D-01, 2.1D-01, -8.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.776189 3 Cl s 65 -2.340243 3 Cl s
67 -1.781230 3 Cl s 68 1.555606 3 Cl s
101 1.543840 4 Cl s 49 -1.383571 2 C s
100 -1.299781 4 Cl s 22 1.165894 1 S s
102 -1.009990 4 Cl s 103 0.989971 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013121D+01
MO Center= 8.3D-01, -9.0D-02, 6.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.784270 4 Cl s 100 -2.342824 4 Cl s
102 -1.786525 4 Cl s 66 -1.542013 3 Cl s
103 1.526166 4 Cl s 65 1.299598 3 Cl s
119 -1.169255 4 Cl s 84 1.124172 3 Cl s
67 0.964484 3 Cl s 68 -0.710139 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769302D+01
MO Center= -1.8D+00, -2.6D-01, -7.8D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.026042 1 S pz 9 -0.903336 1 S pz
11 -0.860110 1 S py 8 0.757317 1 S py
15 -0.710099 1 S pz 14 0.595428 1 S py
18 0.451827 1 S pz 17 -0.384441 1 S py
10 0.323553 1 S px 49 -0.300422 2 C s
Vector 131 Occ=0.000000D+00 E= 1.779370D+01
MO Center= -1.8D+00, -2.6D-01, -7.4D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.358168 2 C s 12 0.896949 1 S pz
11 0.815055 1 S py 9 -0.784368 1 S pz
8 -0.712913 1 S py 10 -0.677246 1 S px
15 -0.651309 1 S pz 119 -0.600333 4 Cl s
7 0.592065 1 S px 14 -0.591547 1 S py
Vector 132 Occ=0.000000D+00 E= 1.793300D+01
MO Center= -1.8D+00, -2.6D-01, -7.7D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.182592 1 S px 7 -1.022852 1 S px
13 -0.926780 1 S px 16 0.876027 1 S px
11 0.724506 1 S py 45 -0.701410 2 C s
6 0.639672 1 S s 8 -0.626648 1 S py
17 0.596635 1 S py 22 -0.582473 1 S s
Vector 133 Occ=0.000000D+00 E= 2.365097D+01
MO Center= -1.5D-01, 6.8D-01, 1.1D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182188 2 C s 36 2.026029 2 C s
49 1.861013 2 C s 45 -0.900731 2 C s
22 -0.751996 1 S s 41 0.594732 2 C s
119 -0.585550 4 Cl s 84 -0.503988 3 Cl s
51 -0.416060 2 C py 23 -0.265046 1 S px
Vector 134 Occ=0.000000D+00 E= 2.613230D+01
MO Center= 8.0D-01, 5.9D-02, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.902633 3 Cl py 70 1.883147 3 Cl py
109 -1.804642 4 Cl pz 106 -1.786028 4 Cl pz
108 -1.479243 4 Cl py 105 -1.464319 4 Cl py
76 -1.336260 3 Cl py 112 1.264966 4 Cl pz
74 -1.064992 3 Cl pz 71 -1.053842 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.618901D+01
MO Center= 8.2D-01, -1.6D-02, 2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.502428 4 Cl py 105 2.478371 4 Cl py
73 2.050361 3 Cl py 70 2.030455 3 Cl py
111 -1.766948 4 Cl py 76 -1.446178 3 Cl py
107 1.066655 4 Cl px 104 1.056295 4 Cl px
114 0.937005 4 Cl py 79 0.763773 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.622275D+01
MO Center= 7.9D-01, 1.6D-01, -6.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.862454 3 Cl py 70 1.845008 3 Cl py
72 1.786292 3 Cl px 69 1.769495 3 Cl px
107 -1.413076 4 Cl px 104 -1.399890 4 Cl px
76 -1.317840 3 Cl py 75 -1.263710 3 Cl px
108 -1.229886 4 Cl py 105 -1.218459 4 Cl py
Vector 137 Occ=0.000000D+00 E= 2.624493D+01
MO Center= 8.1D-01, 6.2D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.195171 3 Cl px 69 2.174981 3 Cl px
107 2.006050 4 Cl px 104 1.987713 4 Cl px
75 -1.554453 3 Cl px 110 -1.420791 4 Cl px
109 -1.384672 4 Cl pz 106 -1.372325 4 Cl pz
112 0.985760 4 Cl pz 78 0.826795 3 Cl px
Vector 138 Occ=0.000000D+00 E= 2.700375D+01
MO Center= 7.6D-01, 2.2D-01, -8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.593240 3 Cl pz 74 2.598604 3 Cl pz
77 -1.959578 3 Cl pz 69 -1.618846 3 Cl px
72 -1.622181 3 Cl px 104 1.356766 4 Cl px
107 1.359177 4 Cl px 80 1.286344 3 Cl pz
75 1.223119 3 Cl px 110 -1.030516 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.730728D+01
MO Center= 8.2D-01, -8.0D-02, 6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.401743 4 Cl pz 109 2.400029 4 Cl pz
112 -1.851737 4 Cl pz 71 -1.612044 3 Cl pz
74 -1.611249 3 Cl pz 104 1.595687 4 Cl px
107 1.594542 4 Cl px 115 1.294064 4 Cl pz
77 1.237564 3 Cl pz 110 -1.231002 4 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895589D+02
MO Center= -1.8D+00, -2.6D-01, -7.8D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880461 1 S s 1 -1.538751 1 S s
3 -1.364327 1 S s 4 0.909802 1 S s
49 -0.608917 2 C s 5 -0.415858 1 S s
119 0.278673 4 Cl s 6 0.254776 1 S s
84 0.237572 3 Cl s 51 0.166568 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162140D+02
MO Center= 7.6D-01, 2.8D-01, -1.2D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.809212 3 Cl s 63 -1.455030 3 Cl s
65 -1.371143 3 Cl s 66 0.935501 3 Cl s
99 0.636525 4 Cl s 98 -0.511898 4 Cl s
100 -0.482579 4 Cl s 67 -0.439714 3 Cl s
68 0.375252 3 Cl s 101 0.329718 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162353D+02
MO Center= 8.4D-01, -1.6D-01, 9.8D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.809510 4 Cl s 98 -1.455094 4 Cl s
100 -1.372639 4 Cl s 101 0.938195 4 Cl s
64 -0.636572 3 Cl s 63 0.511908 3 Cl s
65 0.482689 3 Cl s 102 -0.442936 4 Cl s
103 0.381340 4 Cl s 66 -0.329373 3 Cl s
center of mass
--------------
x = -0.07376300 y = 0.04914545 z = -0.18148714
moments of inertia (a.u.)
------------------
566.324563420000 -64.229186841763 -12.859802927872
-64.229186841763 1046.174188179950 92.189741863996
-12.859802927872 92.189741863996 588.323453715300
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.144492 3.623703 3.623703 -7.102914
1 0 1 0 -0.653074 -1.091483 -1.091483 1.529893
1 0 0 1 0.078814 5.566029 5.566029 -11.053244
2 2 0 0 -42.761158 -155.868515 -155.868515 268.975872
2 1 1 0 0.127931 -17.440946 -17.440946 35.009822
2 1 0 1 0.438816 -4.590923 -4.590923 9.620661
2 0 2 0 -39.252569 -34.497681 -34.497681 29.742793
2 0 1 1 1.658311 22.405750 22.405750 -43.153189
2 0 0 2 -41.875066 -147.103185 -147.103185 252.331305
Line search:
step= 1.00 grad=-8.3D-04 hess= 2.8D-04 energy= -1357.280969 mode=downhill
new step= 1.49 predicted energy= -1357.281036
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 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.80275536 -0.24558485 -0.09336160
2 C 6.0000 -0.15186246 0.68147903 0.11204280
3 Cl 17.0000 0.75043704 0.35800213 -1.55233170
4 Cl 17.0000 0.85288808 -0.23404244 1.28148068
5 H 1.0000 -1.42896905 -1.26198738 -0.88580438
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 247.2506229371
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.4222816209 1.8988797447 -11.9275736520
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 516.1
Time prior to 1st pass: 516.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2806298545 -1.60D+03 6.40D-04 1.68D-03 517.4
d= 0,ls=0.0,diis 2 -1357.2810025260 -3.73D-04 2.27D-04 7.92D-05 518.8
d= 0,ls=0.0,diis 3 -1357.2810256184 -2.31D-05 8.65D-05 1.79D-05 520.2
d= 0,ls=0.0,diis 4 -1357.2810289864 -3.37D-06 3.95D-05 2.89D-06 521.5
d= 0,ls=0.0,diis 5 -1357.2810295482 -5.62D-07 1.37D-05 3.91D-07 522.9
d= 0,ls=0.0,diis 6 -1357.2810296204 -7.21D-08 5.98D-06 6.82D-08 524.3
Total DFT energy = -1357.281029620397
One electron energy = -2377.140421556485
Coulomb energy = 860.665476742704
Exchange-Corr. energy = -88.056707743730
Nuclear repulsion energy = 247.250622937115
Numeric. integr. density = 57.999994173739
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024874D+02
MO Center= 8.5D-01, -2.3D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024790D+02
MO Center= 7.5D-01, 3.6D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972254D+01
MO Center= -1.8D+00, -2.5D-01, -9.3D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045689D+01
MO Center= -1.5D-01, 6.8D-01, 1.1D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564172 2 C s 37 0.464374 2 C s
49 0.029030 2 C s
Vector 5 Occ=2.000000D+00 E=-9.630106D+00
MO Center= 8.5D-01, -2.3D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616071 4 Cl s 100 0.496312 4 Cl s
99 -0.327290 4 Cl s 98 -0.121980 4 Cl s
102 0.050435 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.620615D+00
MO Center= 7.5D-01, 3.6D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616147 3 Cl s 65 0.496338 3 Cl s
64 -0.327302 3 Cl s 63 -0.121985 3 Cl s
67 0.050107 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.087750D+00
MO Center= -1.8D+00, -2.5D-01, -9.4D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598073 1 S s 3 0.515976 1 S s
2 -0.320419 1 S s 1 -0.119726 1 S s
5 0.046404 1 S s 49 0.036272 2 C s
Vector 8 Occ=2.000000D+00 E=-7.354542D+00
MO Center= 8.5D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.832494 4 Cl pz 104 0.692577 4 Cl px
105 -0.600345 4 Cl py 109 0.225669 4 Cl pz
107 0.187740 4 Cl px 108 -0.162736 4 Cl py
112 0.031081 4 Cl pz 110 0.025861 4 Cl px
Vector 9 Occ=2.000000D+00 E=-7.348939D+00
MO Center= 8.5D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.931778 4 Cl px 106 -0.814770 4 Cl pz
107 0.252479 4 Cl px 109 -0.220774 4 Cl pz
105 -0.054906 4 Cl py 110 0.033717 4 Cl px
112 -0.029484 4 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.348678D+00
MO Center= 8.5D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.082231 4 Cl py 104 0.431972 4 Cl px
106 0.421063 4 Cl pz 108 0.293239 4 Cl py
107 0.117049 4 Cl px 109 0.114092 4 Cl pz
111 0.039135 4 Cl py
Vector 11 Occ=2.000000D+00 E=-7.344867D+00
MO Center= 7.5D-01, 3.6D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.070000 3 Cl pz 69 -0.588021 3 Cl px
74 0.290048 3 Cl pz 70 0.206424 3 Cl py
72 -0.159396 3 Cl px 73 0.055953 3 Cl py
77 0.039922 3 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.339487D+00
MO Center= 7.5D-01, 3.6D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.080858 3 Cl px 71 0.541684 3 Cl pz
72 0.292875 3 Cl px 70 0.271130 3 Cl py
74 0.146777 3 Cl pz 73 0.073467 3 Cl py
75 0.039039 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.339445D+00
MO Center= 7.5D-01, 3.6D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.191212 3 Cl py 73 0.322775 3 Cl py
71 -0.308954 3 Cl pz 69 -0.143987 3 Cl px
74 -0.083718 3 Cl pz 76 0.043049 3 Cl py
72 -0.039014 3 Cl px
Vector 14 Occ=2.000000D+00 E=-6.009262D+00
MO Center= -1.8D+00, -2.5D-01, -9.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.590017 1 S py 12 0.339998 1 S pz
8 0.315565 1 S py 10 0.196116 1 S px
9 0.181851 1 S pz 7 0.104898 1 S px
14 0.046584 1 S py 15 0.026817 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.006577D+00
MO Center= -1.8D+00, -2.5D-01, -9.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.665033 1 S px 7 0.355987 1 S px
12 -0.228016 1 S pz 9 -0.122060 1 S pz
11 -0.089766 1 S py 13 0.051805 1 S px
8 -0.048044 1 S py
Vector 16 Occ=2.000000D+00 E=-6.003113D+00
MO Center= -1.8D+00, -2.5D-01, -9.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.578792 1 S pz 11 -0.382367 1 S py
9 0.310111 1 S pz 8 -0.204858 1 S py
10 0.146828 1 S px 7 0.078662 1 S px
15 0.043297 1 S pz 14 -0.028543 1 S py
Vector 17 Occ=2.000000D+00 E=-7.887526D-01
MO Center= 4.5D-01, 8.1D-02, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.426341 4 Cl s 103 0.388277 4 Cl s
101 -0.289272 4 Cl s 67 0.271994 3 Cl s
49 -0.258692 2 C s 68 0.249725 3 Cl s
41 0.230886 2 C s 66 -0.185411 3 Cl s
100 -0.143289 4 Cl s 5 0.125550 1 S s
Vector 18 Occ=2.000000D+00 E=-7.139580D-01
MO Center= 6.9D-01, 1.9D-01, -5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.499844 3 Cl s 68 0.456184 3 Cl s
102 -0.367344 4 Cl s 66 -0.335231 3 Cl s
103 -0.334522 4 Cl s 101 0.245757 4 Cl s
65 -0.166773 3 Cl s 100 0.122098 4 Cl s
64 0.084709 3 Cl s 44 -0.067506 2 C pz
Vector 19 Occ=2.000000D+00 E=-6.432046D-01
MO Center= -1.2D+00, -2.5D-01, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.565557 1 S s 6 0.365539 1 S s
4 -0.324135 1 S s 67 -0.185880 3 Cl s
3 -0.175625 1 S s 68 -0.175882 3 Cl s
102 -0.152569 4 Cl s 103 -0.145848 4 Cl s
49 -0.133258 2 C s 66 0.123356 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.657949D-01
MO Center= -8.2D-02, 4.0D-03, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.378506 2 C s 45 0.337317 2 C s
103 -0.247982 4 Cl s 49 -0.223410 2 C s
102 -0.217752 4 Cl s 5 -0.200241 1 S s
68 -0.185438 3 Cl s 67 -0.166089 3 Cl s
6 -0.150984 1 S s 101 0.141909 4 Cl s
Vector 21 Occ=2.000000D+00 E=-3.191750D-01
MO Center= -7.6D-01, -1.5D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.257876 1 S py 134 -0.185483 5 H s
18 0.177083 1 S pz 80 -0.175695 3 Cl pz
115 0.171873 4 Cl pz 42 -0.160380 2 C px
6 0.146939 1 S s 14 0.140568 1 S py
133 -0.121994 5 H s 46 -0.117289 2 C px
Vector 22 Occ=2.000000D+00 E=-2.933224D-01
MO Center= 4.2D-01, 1.3D-01, 6.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.232036 4 Cl px 78 -0.216049 3 Cl px
44 -0.206557 2 C pz 114 -0.190623 4 Cl py
80 0.179231 3 Cl pz 48 -0.154573 2 C pz
104 -0.150542 4 Cl px 69 0.137228 3 Cl px
115 0.134103 4 Cl pz 103 0.127393 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.661640D-01
MO Center= -1.6D-01, 5.6D-02, 4.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.286025 2 C s 16 0.236026 1 S px
114 -0.232788 4 Cl py 6 -0.214240 1 S s
79 -0.199621 3 Cl py 113 -0.192228 4 Cl px
5 -0.156781 1 S s 22 -0.154844 1 S s
105 0.145453 4 Cl py 117 -0.137716 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.431088D-01
MO Center= 1.6D-01, -2.2D-02, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.258682 4 Cl pz 114 0.221312 4 Cl py
6 -0.177201 1 S s 49 -0.173975 2 C s
78 -0.169899 3 Cl px 106 -0.163698 4 Cl pz
118 0.161256 4 Cl pz 80 -0.158422 3 Cl pz
79 0.149860 3 Cl py 18 -0.141792 1 S pz
Vector 25 Occ=2.000000D+00 E=-2.027625D-01
MO Center= 5.7D-01, 6.0D-02, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.379598 3 Cl py 82 0.266022 3 Cl py
114 -0.261089 4 Cl py 113 -0.237820 4 Cl px
70 -0.233482 3 Cl py 117 -0.180030 4 Cl py
76 0.176031 3 Cl py 116 -0.169678 4 Cl px
105 0.158872 4 Cl py 104 0.147931 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.772925D-01
MO Center= -8.0D-02, 1.5D-01, -7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.410279 3 Cl px 81 0.302687 3 Cl px
16 0.287230 1 S px 69 -0.252500 3 Cl px
75 0.192095 3 Cl px 6 -0.149028 1 S s
19 0.146713 1 S px 13 0.145716 1 S px
113 0.144926 4 Cl px 49 0.135031 2 C s
Vector 27 Occ=2.000000D+00 E=-1.748051D-01
MO Center= 5.7D-01, 7.3D-02, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.333878 4 Cl pz 80 0.305133 3 Cl pz
79 -0.251022 3 Cl py 118 0.246853 4 Cl pz
83 0.210685 3 Cl pz 113 -0.209734 4 Cl px
106 -0.202182 4 Cl pz 82 -0.189741 3 Cl py
71 -0.186773 3 Cl pz 116 -0.162993 4 Cl px
Vector 28 Occ=2.000000D+00 E=-1.309597D-01
MO Center= -1.3D+00, -2.0D-01, -1.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.431814 1 S pz 21 0.292774 1 S pz
17 -0.257835 1 S py 15 0.209450 1 S pz
113 0.191385 4 Cl px 20 -0.182746 1 S py
49 0.166375 2 C s 116 0.153308 4 Cl px
16 0.147396 1 S px 12 -0.144412 1 S pz
Vector 29 Occ=2.000000D+00 E=-7.728535D-02
MO Center= -1.2D-01, 4.9D-01, 8.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.404314 2 C s 45 0.390783 2 C s
47 0.301722 2 C py 43 0.262552 2 C py
22 -0.253183 1 S s 41 0.251983 2 C s
114 -0.238966 4 Cl py 117 -0.200578 4 Cl py
79 -0.182245 3 Cl py 39 0.180015 2 C py
Vector 30 Occ=0.000000D+00 E= 1.298819D-01
MO Center= -2.3D+00, -1.9D+00, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.557781 1 S s 136 -4.156439 5 H s
49 -2.558143 2 C s 23 1.696415 1 S px
84 0.927184 3 Cl s 25 -0.862168 1 S pz
24 -0.774984 1 S py 51 0.627420 2 C py
52 0.496418 2 C pz 19 -0.488003 1 S px
Vector 31 Occ=0.000000D+00 E= 1.605529D-01
MO Center= 1.9D-01, 3.2D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.131423 2 C s 84 -3.783606 3 Cl s
119 -3.768811 4 Cl s 51 -2.259556 2 C py
22 -1.984298 1 S s 87 -1.657596 3 Cl pz
122 1.234432 4 Cl pz 85 0.988327 3 Cl px
120 0.984191 4 Cl px 50 0.788709 2 C px
Vector 32 Occ=0.000000D+00 E= 1.616358D-01
MO Center= -6.2D-01, -6.4D-01, -2.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.045755 1 S s 23 2.459045 1 S px
119 -1.995117 4 Cl s 50 1.911172 2 C px
24 1.583931 1 S py 136 1.319671 5 H s
84 -1.166240 3 Cl s 122 0.901328 4 Cl pz
49 -0.862681 2 C s 120 0.822723 4 Cl px
Vector 33 Occ=0.000000D+00 E= 1.672365D-01
MO Center= -8.2D-02, -5.7D-01, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.177042 3 Cl s 22 3.081610 1 S s
49 -2.985359 2 C s 52 1.587588 2 C pz
136 -1.496250 5 H s 87 1.282350 3 Cl pz
122 1.097267 4 Cl pz 119 -1.076410 4 Cl s
51 0.821669 2 C py 85 -0.822086 3 Cl px
Vector 34 Occ=0.000000D+00 E= 1.740984D-01
MO Center= -1.0D+00, 4.4D-01, -9.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.755541 2 C s 22 -4.598794 1 S s
119 -4.166063 4 Cl s 51 -2.314076 2 C py
136 1.202102 5 H s 24 -1.119658 1 S py
122 1.102797 4 Cl pz 120 1.086224 4 Cl px
84 -0.828018 3 Cl s 19 -0.798839 1 S px
Vector 35 Occ=0.000000D+00 E= 1.905487D-01
MO Center= -1.8D+00, -6.8D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.286683 1 S pz 119 1.955185 4 Cl s
52 -1.866796 2 C pz 49 -1.118280 2 C s
21 -1.024611 1 S pz 84 -0.995753 3 Cl s
120 -0.725435 4 Cl px 51 0.680699 2 C py
24 -0.674792 1 S py 121 0.674405 4 Cl py
Vector 36 Occ=0.000000D+00 E= 2.057168D-01
MO Center= -3.6D-01, 3.8D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.000456 2 C s 22 -6.383564 1 S s
119 -5.240785 4 Cl s 84 -3.929107 3 Cl s
51 -3.669687 2 C py 136 3.470901 5 H s
24 2.842531 1 S py 50 1.478812 2 C px
25 1.422692 1 S pz 122 1.269190 4 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.168185D-01
MO Center= 8.0D-01, -1.3D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.077545 2 C s 22 -2.761315 1 S s
119 -2.257883 4 Cl s 84 -1.885191 3 Cl s
51 -1.769784 2 C py 23 -1.344764 1 S px
120 1.218694 4 Cl px 85 1.103816 3 Cl px
87 -0.549303 3 Cl pz 45 -0.545747 2 C s
Vector 38 Occ=0.000000D+00 E= 2.248358D-01
MO Center= 4.4D-01, -4.0D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.473707 1 S s 136 -1.934504 5 H s
121 -1.799871 4 Cl py 49 -1.205219 2 C s
119 1.052906 4 Cl s 51 1.004493 2 C py
117 0.856450 4 Cl py 25 -0.710217 1 S pz
50 0.674995 2 C px 24 -0.670022 1 S py
Vector 39 Occ=0.000000D+00 E= 2.356386D-01
MO Center= -5.0D-01, 5.3D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.411091 2 C s 119 -3.822376 4 Cl s
51 -2.658810 2 C py 136 -2.150520 5 H s
87 -1.856798 3 Cl pz 84 -1.747547 3 Cl s
23 -1.706583 1 S px 22 -1.481547 1 S s
24 -1.460599 1 S py 122 1.190420 4 Cl pz
Vector 40 Occ=0.000000D+00 E= 2.422546D-01
MO Center= -4.5D-02, 4.7D-01, -9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.759707 1 S s 136 -2.319650 5 H s
86 -1.895271 3 Cl py 50 1.530948 2 C px
25 -1.237027 1 S pz 51 1.101603 2 C py
19 0.917484 1 S px 52 -0.902032 2 C pz
120 -0.796113 4 Cl px 84 -0.774241 3 Cl s
Vector 41 Occ=0.000000D+00 E= 2.500225D-01
MO Center= -9.6D-02, 3.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.832976 2 C s 119 -5.789856 4 Cl s
84 -5.445771 3 Cl s 22 -5.029563 1 S s
136 4.369801 5 H s 51 -3.864257 2 C py
50 2.833770 2 C px 24 2.150639 1 S py
25 1.619178 1 S pz 52 -1.311893 2 C pz
Vector 42 Occ=0.000000D+00 E= 2.541357D-01
MO Center= 8.1D-01, 2.0D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.785414 2 C s 22 -3.280830 1 S s
85 2.125719 3 Cl px 119 -1.658712 4 Cl s
136 1.653332 5 H s 51 -1.632946 2 C py
122 1.433048 4 Cl pz 120 -1.252218 4 Cl px
24 0.910269 1 S py 87 0.826622 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.628961D-01
MO Center= 2.0D-01, 1.1D+00, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.614631 2 C pz 119 -2.756836 4 Cl s
50 2.388520 2 C px 22 2.247792 1 S s
84 2.197841 3 Cl s 121 -1.545331 4 Cl py
49 -1.357455 2 C s 51 1.192659 2 C py
136 -0.828467 5 H s 122 -0.766719 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717533D-01
MO Center= -1.0D+00, -2.4D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.823466 1 S s 49 -8.540487 2 C s
23 3.077333 1 S px 50 3.045084 2 C px
136 -3.038453 5 H s 6 -1.449350 1 S s
51 0.955250 2 C py 45 0.862691 2 C s
135 0.727969 5 H s 84 0.719939 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.807960D-01
MO Center= -9.1D-01, 3.8D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.902598 4 Cl s 52 -2.755753 2 C pz
22 -2.525188 1 S s 135 2.299292 5 H s
51 1.981393 2 C py 24 -1.922095 1 S py
136 -1.624126 5 H s 49 1.444687 2 C s
23 -1.346389 1 S px 20 1.250055 1 S py
Vector 46 Occ=0.000000D+00 E= 2.872003D-01
MO Center= -2.7D-01, 3.9D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.496750 3 Cl s 49 -5.540189 2 C s
50 -4.166413 2 C px 52 4.007416 2 C pz
24 -2.095231 1 S py 136 -1.961677 5 H s
119 1.728231 4 Cl s 25 -1.677664 1 S pz
87 1.567852 3 Cl pz 122 -1.260011 4 Cl pz
Vector 47 Occ=0.000000D+00 E= 3.017190D-01
MO Center= -5.5D-02, -1.7D-02, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.565730 2 C s 119 -7.835131 4 Cl s
22 -4.512446 1 S s 51 -3.166781 2 C py
50 2.961385 2 C px 84 -2.719954 3 Cl s
121 -2.138690 4 Cl py 52 1.661714 2 C pz
122 1.606778 4 Cl pz 23 -1.191439 1 S px
Vector 48 Occ=0.000000D+00 E= 3.264843D-01
MO Center= 4.7D-01, 1.9D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -9.205082 3 Cl s 49 8.743671 2 C s
119 -6.457566 4 Cl s 22 6.345769 1 S s
50 3.997624 2 C px 87 -3.048608 3 Cl pz
23 1.896835 1 S px 85 1.695934 3 Cl px
120 1.325030 4 Cl px 51 -1.256449 2 C py
Vector 49 Occ=0.000000D+00 E= 3.515045D-01
MO Center= 1.8D-01, 1.5D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.479252 2 C s 22 -10.040792 1 S s
84 -9.592234 3 Cl s 52 -4.472128 2 C pz
119 3.792869 4 Cl s 51 -3.066088 2 C py
87 -2.678108 3 Cl pz 23 -2.347107 1 S px
136 1.739845 5 H s 103 -1.419806 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.799164D-01
MO Center= -5.4D-01, 5.7D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 33.123947 2 C s 119 -18.216722 4 Cl s
51 -8.384347 2 C py 22 -7.503566 1 S s
84 -7.506100 3 Cl s 122 3.582706 4 Cl pz
120 3.073722 4 Cl px 135 -2.000615 5 H s
121 -1.745094 4 Cl py 50 1.677413 2 C px
Vector 51 Occ=0.000000D+00 E= 4.753279D-01
MO Center= -1.9D+00, -2.6D-01, 7.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.972251 2 C s 22 -4.317772 1 S s
20 -1.840013 1 S py 84 -1.795014 3 Cl s
21 -1.706046 1 S pz 23 -1.680237 1 S px
51 -1.667821 2 C py 119 -1.587655 4 Cl s
25 1.578414 1 S pz 24 1.535893 1 S py
Vector 52 Occ=0.000000D+00 E= 4.876110D-01
MO Center= -1.9D+00, -3.7D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.780232 1 S px 119 -2.527701 4 Cl s
49 2.477654 2 C s 22 2.016778 1 S s
50 1.366514 2 C px 20 1.272989 1 S py
23 -1.173515 1 S px 24 -0.946746 1 S py
136 -0.949919 5 H s 45 -0.801759 2 C s
Vector 53 Occ=0.000000D+00 E= 5.018171D-01
MO Center= -1.8D+00, -2.9D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.046187 1 S pz 49 1.867894 2 C s
119 -1.827434 4 Cl s 25 -1.516666 1 S pz
20 -1.400805 1 S py 19 1.066187 1 S px
24 0.830719 1 S py 18 -0.764175 1 S pz
23 -0.622193 1 S px 51 -0.512759 2 C py
Vector 54 Occ=0.000000D+00 E= 5.419814D-01
MO Center= -5.7D-01, -1.0D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.361582 2 C s 119 -6.346826 4 Cl s
51 -2.688286 2 C py 84 -1.677219 3 Cl s
135 -1.423866 5 H s 22 -1.402056 1 S s
50 1.287192 2 C px 122 1.287042 4 Cl pz
20 -1.040257 1 S py 120 1.014034 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.639537D-01
MO Center= -4.6D-01, -1.3D-01, 1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.302452 2 C s 119 -3.395498 4 Cl s
135 -1.490247 5 H s 51 -1.429545 2 C py
84 -1.358491 3 Cl s 50 1.197510 2 C px
21 -0.872980 1 S pz 116 0.820264 4 Cl px
87 -0.815674 3 Cl pz 83 0.773443 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.714383D-01
MO Center= -5.2D-01, -1.9D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.203791 2 C s 84 -3.946095 3 Cl s
22 -3.657924 1 S s 119 -2.650131 4 Cl s
51 -2.180053 2 C py 118 1.390190 4 Cl pz
87 -1.298010 3 Cl pz 52 -1.075637 2 C pz
136 0.983995 5 H s 23 -0.899494 1 S px
Vector 57 Occ=0.000000D+00 E= 5.893769D-01
MO Center= 6.5D-01, -1.9D-01, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.560851 2 C s 22 -1.375987 1 S s
83 -1.293029 3 Cl pz 135 1.257708 5 H s
81 0.985231 3 Cl px 117 -0.893479 4 Cl py
116 0.818023 4 Cl px 85 -0.705128 3 Cl px
120 -0.676353 4 Cl px 87 0.666828 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.085909D-01
MO Center= 1.4D-01, 2.1D-01, -4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.249611 2 C s 84 -3.737245 3 Cl s
22 -2.467736 1 S s 119 -2.053821 4 Cl s
51 -1.747903 2 C py 52 -1.625632 2 C pz
83 -1.556991 3 Cl pz 136 1.241595 5 H s
135 -1.130643 5 H s 20 -1.040140 1 S py
Vector 59 Occ=0.000000D+00 E= 6.160469D-01
MO Center= -8.3D-01, -3.3D-01, -7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.689693 2 C s 119 -4.685848 4 Cl s
135 -3.535232 5 H s 20 -2.582499 1 S py
51 -2.483654 2 C py 84 -2.211759 3 Cl s
136 1.857342 5 H s 22 -1.702897 1 S s
24 1.485990 1 S py 21 -1.441582 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.417696D-01
MO Center= 7.4D-01, 1.4D-02, 5.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.912782 2 C s 22 -1.928548 1 S s
84 -1.836164 3 Cl s 136 1.426006 5 H s
119 -1.354666 4 Cl s 51 -1.319052 2 C py
117 -1.284810 4 Cl py 116 -0.970134 4 Cl px
121 0.869276 4 Cl py 52 -0.746466 2 C pz
Vector 61 Occ=0.000000D+00 E= 6.458764D-01
MO Center= 5.4D-01, -2.1D-01, 3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.831680 5 H s 118 -1.372691 4 Cl pz
83 1.208128 3 Cl pz 46 -1.017671 2 C px
136 -0.957573 5 H s 87 -0.915287 3 Cl pz
45 -0.858395 2 C s 50 0.859283 2 C px
120 -0.805115 4 Cl px 20 0.788192 1 S py
Vector 62 Occ=0.000000D+00 E= 6.527094D-01
MO Center= 4.9D-01, 1.4D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.749671 2 C s 119 -3.009487 4 Cl s
84 -2.279658 3 Cl s 50 1.500032 2 C px
82 -1.361435 3 Cl py 45 1.155807 2 C s
51 -1.127616 2 C py 86 0.872857 3 Cl py
6 -0.791741 1 S s 24 0.735678 1 S py
Vector 63 Occ=0.000000D+00 E= 6.544287D-01
MO Center= 8.5D-01, 7.8D-02, -4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.992725 2 C s 85 1.491389 3 Cl px
81 -1.431723 3 Cl px 116 1.373744 4 Cl px
84 -1.330166 3 Cl s 22 -1.285330 1 S s
119 -1.015813 4 Cl s 51 -0.912478 2 C py
122 0.893443 4 Cl pz 120 -0.794780 4 Cl px
Vector 64 Occ=0.000000D+00 E= 6.607737D-01
MO Center= 2.6D-01, -4.9D-02, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.460159 2 C s 119 -3.540467 4 Cl s
84 -2.296280 3 Cl s 51 -1.789637 2 C py
135 -1.423916 5 H s 117 -1.342913 4 Cl py
46 1.051491 2 C px 81 1.056086 3 Cl px
120 0.903309 4 Cl px 122 0.846920 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.645032D-01
MO Center= 5.4D-01, 2.4D-01, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.450501 2 C s 22 -2.578215 1 S s
51 -1.546667 2 C py 82 -1.486210 3 Cl py
119 -1.293256 4 Cl s 45 -1.266144 2 C s
86 1.220729 3 Cl py 84 -0.967113 3 Cl s
117 0.867845 4 Cl py 23 -0.760633 1 S px
Vector 66 Occ=0.000000D+00 E= 6.999360D-01
MO Center= 3.9D-01, 1.1D-01, 5.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.991641 4 Cl s 49 -1.611009 2 C s
48 -1.567272 2 C pz 22 -1.213739 1 S s
135 1.194141 5 H s 118 -0.752307 4 Cl pz
83 -0.637082 3 Cl pz 52 0.614371 2 C pz
20 0.538255 1 S py 21 0.535676 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.063406D-01
MO Center= 1.9D-01, -6.6D-02, 7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.383970 2 C s 22 -4.135521 1 S s
119 -2.958289 4 Cl s 84 -2.664158 3 Cl s
136 2.167532 5 H s 51 -1.789312 2 C py
20 -1.265065 1 S py 135 -1.179803 5 H s
24 1.063333 1 S py 21 -0.776529 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.401389D-01
MO Center= 5.3D-01, 1.1D-01, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.323678 3 Cl s 49 -1.087207 2 C s
48 0.843219 2 C pz 97 0.567507 3 Cl d 2
119 -0.547374 4 Cl s 117 -0.473949 4 Cl py
21 0.462559 1 S pz 6 0.415409 1 S s
51 0.401965 2 C py 129 0.394851 4 Cl d -1
Vector 69 Occ=0.000000D+00 E= 7.584828D-01
MO Center= 1.1D-01, 8.9D-02, -4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.626826 4 Cl s 22 3.558618 1 S s
49 2.596734 2 C s 136 -1.434766 5 H s
84 -1.362444 3 Cl s 46 1.083748 2 C px
50 1.030805 2 C px 19 1.015191 1 S px
6 -0.878877 1 S s 118 0.841661 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.638268D-01
MO Center= 3.3D-01, 2.3D-01, -2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.019420 4 Cl s 84 -1.826909 3 Cl s
48 -1.587516 2 C pz 81 0.805557 3 Cl px
83 -0.735340 3 Cl pz 116 -0.606689 4 Cl px
118 -0.586837 4 Cl pz 87 -0.536547 3 Cl pz
22 0.513080 1 S s 49 -0.505451 2 C s
Vector 71 Occ=0.000000D+00 E= 7.945890D-01
MO Center= -9.6D-01, -1.0D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.376466 3 Cl s 6 2.316755 1 S s
22 -1.978949 1 S s 49 -1.812859 2 C s
50 -1.286519 2 C px 46 1.165170 2 C px
5 -0.975913 1 S s 135 -0.950201 5 H s
136 0.834546 5 H s 51 0.663193 2 C py
Vector 72 Occ=0.000000D+00 E= 8.659688D-01
MO Center= -2.0D-01, -5.9D-03, 7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.893599 2 C s 84 -2.118307 3 Cl s
22 -1.785799 1 S s 48 -1.024486 2 C pz
83 -0.793315 3 Cl pz 21 0.738719 1 S pz
117 0.728088 4 Cl py 85 0.660503 3 Cl px
51 -0.652907 2 C py 116 0.611237 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.811105D-01
MO Center= -2.6D-01, 5.9D-01, 6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.693811 2 C s 119 -4.312044 4 Cl s
84 -3.580070 3 Cl s 22 -1.989560 1 S s
46 1.625821 2 C px 51 -1.487903 2 C py
47 -1.428652 2 C py 120 0.917941 4 Cl px
87 -0.845856 3 Cl pz 24 -0.691735 1 S py
Vector 74 Occ=0.000000D+00 E= 8.883513D-01
MO Center= 5.6D-02, 5.2D-01, -3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.662455 2 C s 119 -4.270491 4 Cl s
84 -2.423724 3 Cl s 6 -1.945125 1 S s
22 -1.794565 1 S s 51 -1.686977 2 C py
47 -1.612552 2 C py 46 -1.187182 2 C px
50 0.891859 2 C px 122 0.884881 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.975391D-01
MO Center= 3.6D-01, 1.3D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.898807 2 C s 84 -2.935630 3 Cl s
6 -1.874821 1 S s 119 -1.516537 4 Cl s
51 -1.355483 2 C py 46 -1.029004 2 C px
87 -0.924199 3 Cl pz 22 -0.913426 1 S s
81 0.910826 3 Cl px 48 -0.676443 2 C pz
Vector 76 Occ=0.000000D+00 E= 9.435500D-01
MO Center= -7.3D-01, -5.7D-02, -6.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.160959 3 Cl s 49 2.908255 2 C s
22 -1.496706 1 S s 52 -1.440118 2 C pz
134 -1.005943 5 H s 24 0.888804 1 S py
135 0.863831 5 H s 25 0.855417 1 S pz
68 0.827848 3 Cl s 136 0.828541 5 H s
Vector 77 Occ=0.000000D+00 E= 9.760351D-01
MO Center= -1.3D-01, 9.6D-02, -5.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.569669 4 Cl s 22 2.390077 1 S s
84 -1.820850 3 Cl s 50 1.807118 2 C px
46 -1.446556 2 C px 49 1.194100 2 C s
6 -1.082864 1 S s 135 -1.021093 5 H s
45 0.946405 2 C s 134 0.844415 5 H s
Vector 78 Occ=0.000000D+00 E= 9.906322D-01
MO Center= 3.6D-02, 2.2D-01, 4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.240793 4 Cl s 49 -4.739473 2 C s
52 -1.869341 2 C pz 48 1.835542 2 C pz
103 -1.504158 4 Cl s 6 1.473966 1 S s
51 1.435800 2 C py 50 -1.004492 2 C px
121 0.998424 4 Cl py 120 -0.940516 4 Cl px
Vector 79 Occ=0.000000D+00 E= 1.019583D+00
MO Center= -1.4D+00, -1.4D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.393531 2 C s 6 -4.548473 1 S s
119 -4.495980 4 Cl s 84 -3.142698 3 Cl s
51 -2.988086 2 C py 5 2.122061 1 S s
22 -2.072168 1 S s 19 -1.696633 1 S px
134 1.246278 5 H s 122 0.944346 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.067419D+00
MO Center= -1.3D+00, -6.9D-01, -5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.178213 2 C s 84 -3.952181 3 Cl s
22 -2.500953 1 S s 119 -2.463477 4 Cl s
51 -2.071577 2 C py 6 -2.051384 1 S s
52 -1.177501 2 C pz 5 0.890660 1 S s
141 0.887652 5 H py 87 -0.872099 3 Cl pz
Vector 81 Occ=0.000000D+00 E= 1.103132D+00
MO Center= -9.9D-01, -5.5D-01, -4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.167564 2 C s 119 -6.370412 4 Cl s
51 -2.683752 2 C py 84 -2.630444 3 Cl s
22 -1.767558 1 S s 50 1.402173 2 C px
122 1.320150 4 Cl pz 45 -1.252139 2 C s
140 -1.128405 5 H px 135 -1.082360 5 H s
Vector 82 Occ=0.000000D+00 E= 1.188027D+00
MO Center= -2.3D-01, 2.5D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.388886 2 C s 22 -5.363561 1 S s
45 -3.958071 2 C s 6 2.394716 1 S s
51 -2.189995 2 C py 23 -2.115050 1 S px
119 -1.983063 4 Cl s 41 1.818039 2 C s
67 1.211919 3 Cl s 68 -1.125178 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.246565D+00
MO Center= -1.3D-01, 3.2D-01, -1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.645380 2 C s 47 -1.204549 2 C py
119 -1.091141 4 Cl s 68 -0.745707 3 Cl s
59 0.691018 2 C d -1 62 -0.676383 2 C d 2
6 -0.620794 1 S s 22 -0.616227 1 S s
48 -0.518041 2 C pz 82 0.497511 3 Cl py
Vector 84 Occ=0.000000D+00 E= 1.297580D+00
MO Center= -1.7D-01, 3.0D-01, 8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.596693 2 C s 119 -1.922706 4 Cl s
22 -0.899626 1 S s 68 -0.878944 3 Cl s
47 -0.872690 2 C py 51 -0.842497 2 C py
67 0.814348 3 Cl s 61 0.658447 2 C d 1
59 -0.623318 2 C d -1 62 -0.553912 2 C d 2
Vector 85 Occ=0.000000D+00 E= 1.308870D+00
MO Center= 2.2D-01, 3.6D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.601117 2 C s 84 -2.356319 3 Cl s
102 1.180062 4 Cl s 103 -1.170374 4 Cl s
22 -1.075239 1 S s 45 -1.064079 2 C s
68 0.990310 3 Cl s 87 -0.855929 3 Cl pz
52 -0.829241 2 C pz 119 0.731586 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.324684D+00
MO Center= 2.2D-01, 2.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.868650 2 C s 84 -2.534630 3 Cl s
68 1.525787 3 Cl s 22 -1.392687 1 S s
67 -1.395137 3 Cl s 103 -1.308945 4 Cl s
102 1.236550 4 Cl s 119 1.032424 4 Cl s
87 -0.958162 3 Cl pz 45 -0.935316 2 C s
Vector 87 Occ=0.000000D+00 E= 1.432381D+00
MO Center= 1.0D-01, 1.3D-01, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.672666 2 C s 6 -3.460573 1 S s
103 -3.266363 4 Cl s 47 -2.087209 2 C py
102 1.731281 4 Cl s 41 -1.691834 2 C s
68 -1.646027 3 Cl s 16 -1.291268 1 S px
19 -1.084884 1 S px 118 1.008655 4 Cl pz
Vector 88 Occ=0.000000D+00 E= 1.509411D+00
MO Center= -4.2D-01, 5.6D-02, 1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.515122 4 Cl s 46 3.262911 2 C px
49 -2.472021 2 C s 119 2.309435 4 Cl s
17 1.828740 1 S py 48 1.597230 2 C pz
58 -1.559732 2 C d -2 134 1.466670 5 H s
135 1.360516 5 H s 50 -1.301440 2 C px
Vector 89 Occ=0.000000D+00 E= 1.528766D+00
MO Center= -8.9D-02, 1.7D-01, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.956637 3 Cl s 46 -2.288073 2 C px
6 -2.206043 1 S s 45 -2.187216 2 C s
48 2.091835 2 C pz 22 1.807729 1 S s
83 1.656606 3 Cl pz 67 -1.561715 3 Cl s
49 -1.320285 2 C s 135 1.313306 5 H s
Vector 90 Occ=0.000000D+00 E= 1.546123D+00
MO Center= -6.4D-01, -2.8D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.213635 4 Cl s 49 -2.863385 2 C s
48 -2.699533 2 C pz 6 -2.175670 1 S s
135 2.118762 5 H s 84 1.822267 3 Cl s
68 -1.804677 3 Cl s 134 1.788423 5 H s
141 1.565382 5 H py 17 1.369901 1 S py
Vector 91 Occ=0.000000D+00 E= 1.912885D+00
MO Center= -1.8D+00, -2.2D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.524077 1 S pz 15 -1.341092 1 S pz
17 -1.334122 1 S py 14 1.131522 1 S py
49 -1.091779 2 C s 21 -0.962814 1 S pz
20 0.909282 1 S py 119 0.666002 4 Cl s
25 0.552084 1 S pz 16 0.518495 1 S px
Vector 92 Occ=0.000000D+00 E= 1.976097D+00
MO Center= -1.8D+00, -1.5D-01, -4.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.447018 2 C s 119 -2.158267 4 Cl s
18 2.048493 1 S pz 17 2.035234 1 S py
6 -1.873744 1 S s 134 1.688771 5 H s
84 -1.564413 3 Cl s 16 -1.507175 1 S px
15 -1.223274 1 S pz 51 -1.167400 2 C py
Vector 93 Occ=0.000000D+00 E= 2.108051D+00
MO Center= -1.7D+00, -1.6D-01, -6.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.552919 1 S px 22 -2.431338 1 S s
45 -2.023950 2 C s 6 2.003780 1 S s
17 1.862913 1 S py 13 -1.546655 1 S px
46 1.521636 2 C px 49 1.036999 2 C s
47 1.020050 2 C py 50 -1.000286 2 C px
Vector 94 Occ=0.000000D+00 E= 2.388883D+00
MO Center= -1.5D+00, -2.0D-01, -2.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.859976 1 S d 0 33 -0.632151 1 S d 0
119 -0.496900 4 Cl s 6 0.486683 1 S s
134 -0.419673 5 H s 26 0.403066 1 S d -2
30 0.401591 1 S d 2 35 -0.355924 1 S d 2
111 -0.336857 4 Cl py 31 -0.333628 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.406686D+00
MO Center= -1.7D+00, -1.9D-01, -6.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.016414 1 S d -1 32 -0.949293 1 S d -1
49 -0.831299 2 C s 134 0.808656 5 H s
6 -0.766533 1 S s 84 0.589447 3 Cl s
21 0.325954 1 S pz 29 0.325313 1 S d 1
34 -0.299732 1 S d 1 135 0.289914 5 H s
Vector 96 Occ=0.000000D+00 E= 2.422692D+00
MO Center= -1.1D+00, -2.1D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.110736 2 C s 29 -0.696156 1 S d 1
110 0.642168 4 Cl px 113 -0.618372 4 Cl px
114 -0.545079 4 Cl py 111 0.536327 4 Cl py
34 0.515620 1 S d 1 84 -0.478106 3 Cl s
30 0.446640 1 S d 2 116 0.403611 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470214D+00
MO Center= 6.9D-01, 2.4D-02, 1.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.098016 4 Cl pz 112 -1.021247 4 Cl pz
79 -0.991925 3 Cl py 114 0.944723 4 Cl py
76 0.933056 3 Cl py 111 -0.889697 4 Cl py
78 0.744300 3 Cl px 118 -0.737667 4 Cl pz
75 -0.710359 3 Cl px 82 0.634113 3 Cl py
Vector 98 Occ=0.000000D+00 E= 2.484753D+00
MO Center= 5.3D-01, 1.4D-01, -6.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.363719 3 Cl py 76 1.278504 3 Cl py
49 -0.936438 2 C s 78 -0.935519 3 Cl px
75 0.885884 3 Cl px 82 0.820455 3 Cl py
114 -0.747029 4 Cl py 111 0.698480 4 Cl py
119 0.627543 4 Cl s 113 -0.614244 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.499730D+00
MO Center= -8.1D-01, -1.6D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.705666 1 S d 2 35 -0.704736 1 S d 2
114 0.707229 4 Cl py 111 -0.619405 4 Cl py
6 -0.614571 1 S s 45 0.594570 2 C s
16 -0.517977 1 S px 47 -0.434946 2 C py
49 -0.399702 2 C s 135 0.391631 5 H s
Vector 100 Occ=0.000000D+00 E= 2.509884D+00
MO Center= 3.2D-01, -1.2D-02, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.992072 3 Cl pz 114 -0.952740 4 Cl py
77 -0.874715 3 Cl pz 111 0.846785 4 Cl py
79 0.791700 3 Cl py 115 0.728502 4 Cl pz
76 -0.708205 3 Cl py 113 -0.683020 4 Cl px
112 -0.655778 4 Cl pz 110 0.640377 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.516501D+00
MO Center= 5.0D-01, -3.6D-03, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.151854 2 C s 78 -1.162245 3 Cl px
75 1.062857 3 Cl px 22 -0.960390 1 S s
113 -0.922278 4 Cl px 119 -0.875660 4 Cl s
110 0.828012 4 Cl px 114 0.807958 4 Cl py
79 0.757104 3 Cl py 84 -0.734781 3 Cl s
Vector 102 Occ=0.000000D+00 E= 2.575756D+00
MO Center= -3.6D-01, -1.5D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.278828 5 H s 46 1.121811 2 C px
17 1.011735 1 S py 49 0.916622 2 C s
31 0.846123 1 S d -2 115 0.764644 4 Cl pz
45 -0.750423 2 C s 112 -0.634775 4 Cl pz
26 -0.594989 1 S d -2 18 0.539235 1 S pz
Vector 103 Occ=0.000000D+00 E= 2.585728D+00
MO Center= 3.9D-01, 1.1D-01, -3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.261115 2 C s 119 -1.014388 4 Cl s
50 0.685106 2 C px 46 -0.653335 2 C px
84 -0.637254 3 Cl s 31 -0.577029 1 S d -2
45 0.544388 2 C s 6 -0.536232 1 S s
88 0.510244 3 Cl d -2 17 -0.504602 1 S py
Vector 104 Occ=0.000000D+00 E= 2.601460D+00
MO Center= 5.7D-01, 8.4D-02, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.670901 2 C s 84 -1.564627 3 Cl s
80 1.360790 3 Cl pz 77 -1.051423 3 Cl pz
52 -1.018131 2 C pz 48 0.985189 2 C pz
113 0.884697 4 Cl px 78 -0.867600 3 Cl px
22 -0.796658 1 S s 68 0.773228 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.610017D+00
MO Center= 6.6D-01, -1.1D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.080737 2 C s 22 -1.222867 1 S s
119 -0.928352 4 Cl s 115 -0.758569 4 Cl pz
84 -0.605422 3 Cl s 112 0.605735 4 Cl pz
51 -0.591531 2 C py 114 0.559886 4 Cl py
123 -0.553668 4 Cl d -2 80 0.521238 3 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.622975D+00
MO Center= 5.9D-01, 1.3D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.831951 2 C s 119 -0.727198 4 Cl s
92 0.639163 3 Cl d 2 113 -0.476720 4 Cl px
127 -0.434949 4 Cl d 2 97 -0.424613 3 Cl d 2
126 -0.425220 4 Cl d 1 91 -0.394448 3 Cl d 1
110 0.393821 4 Cl px 135 -0.370170 5 H s
Vector 107 Occ=0.000000D+00 E= 2.632339D+00
MO Center= 5.3D-01, 1.7D-01, -4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.850560 2 C pz 78 -0.676018 3 Cl px
113 0.662010 4 Cl px 75 0.533240 3 Cl px
88 0.517665 3 Cl d -2 89 0.503934 3 Cl d -1
110 -0.505619 4 Cl px 119 0.486867 4 Cl s
49 -0.468481 2 C s 103 -0.443082 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.677548D+00
MO Center= 2.9D-01, -1.9D-03, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.361461 4 Cl s 45 1.092795 2 C s
49 -0.940510 2 C s 134 -0.877844 5 H s
22 -0.821130 1 S s 6 -0.770641 1 S s
17 -0.735284 1 S py 46 -0.693424 2 C px
16 -0.679193 1 S px 113 0.682533 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.707594D+00
MO Center= 4.9D-01, 6.7D-02, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.236149 2 C s 119 -1.097239 4 Cl s
6 -0.754046 1 S s 134 0.734625 5 H s
127 0.498404 4 Cl d 2 135 -0.496004 5 H s
89 0.482419 3 Cl d -1 48 -0.425345 2 C pz
51 -0.412027 2 C py 92 -0.403218 3 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.736834D+00
MO Center= 6.1D-01, 5.7D-02, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.963583 2 C s 22 -1.263330 1 S s
115 0.779788 4 Cl pz 46 0.715740 2 C px
47 -0.674905 2 C py 80 -0.657142 3 Cl pz
6 -0.611280 1 S s 112 -0.578009 4 Cl pz
77 0.475549 3 Cl pz 50 -0.472722 2 C px
Vector 111 Occ=0.000000D+00 E= 2.755308D+00
MO Center= 6.4D-01, 9.8D-02, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.253713 2 C s 119 -2.548134 4 Cl s
84 -1.958402 3 Cl s 6 -1.457933 1 S s
51 -1.224065 2 C py 46 -0.961354 2 C px
47 -0.891746 2 C py 134 0.872893 5 H s
22 -0.766028 1 S s 50 0.759814 2 C px
Vector 112 Occ=0.000000D+00 E= 2.788026D+00
MO Center= 5.2D-01, 1.1D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.331911 2 C pz 68 0.741054 3 Cl s
52 -0.593676 2 C pz 103 -0.595837 4 Cl s
134 -0.584136 5 H s 91 -0.538333 3 Cl d 1
125 -0.536443 4 Cl d 0 96 0.503073 3 Cl d 1
80 0.495887 3 Cl pz 119 0.475511 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.808856D+00
MO Center= 5.4D-01, 1.7D-01, -5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.235152 2 C s 84 -1.185769 3 Cl s
48 -0.879899 2 C pz 83 -0.831495 3 Cl pz
68 -0.780022 3 Cl s 45 0.762841 2 C s
90 0.754692 3 Cl d 0 6 -0.720535 1 S s
134 0.704431 5 H s 95 -0.687342 3 Cl d 0
Vector 114 Occ=0.000000D+00 E= 2.849467D+00
MO Center= -7.5D-01, -6.6D-01, -3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.303356 5 H s 49 2.364990 2 C s
6 -1.973255 1 S s 119 -1.814079 4 Cl s
133 -1.358301 5 H s 135 -1.242304 5 H s
17 1.016239 1 S py 84 -0.851480 3 Cl s
141 0.843058 5 H py 18 0.796048 1 S pz
Vector 115 Occ=0.000000D+00 E= 2.925086D+00
MO Center= 1.7D-01, 1.7D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.202983 2 C s 45 2.360808 2 C s
103 -1.831393 4 Cl s 47 -1.459888 2 C py
119 -1.427768 4 Cl s 134 -1.346876 5 H s
22 -0.969540 1 S s 46 0.936779 2 C px
68 -0.880983 3 Cl s 84 -0.884572 3 Cl s
Vector 116 Occ=0.000000D+00 E= 3.182345D+00
MO Center= -2.8D-01, 4.4D-01, 7.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.232850 2 C s 49 -3.070923 2 C s
6 -1.646080 1 S s 43 -1.514345 2 C py
16 -1.369758 1 S px 22 1.302615 1 S s
119 1.139663 4 Cl s 39 1.040715 2 C py
103 -1.004918 4 Cl s 42 -0.744833 2 C px
Vector 117 Occ=0.000000D+00 E= 3.330163D+00
MO Center= 5.5D-03, 5.3D-01, -8.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.644854 2 C px 45 1.642466 2 C s
49 -1.649294 2 C s 68 -1.325313 3 Cl s
103 -1.319982 4 Cl s 80 -1.186386 3 Cl pz
38 -1.089215 2 C px 115 0.893909 4 Cl pz
46 0.781668 2 C px 77 0.764730 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.386216D+00
MO Center= 2.0D-02, 5.4D-01, 5.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.000960 4 Cl s 44 -1.679745 2 C pz
68 -1.252652 3 Cl s 40 1.110330 2 C pz
61 1.066715 2 C d 1 113 -1.042990 4 Cl px
48 -1.025207 2 C pz 115 -1.017800 4 Cl pz
80 -0.960110 3 Cl pz 114 0.906581 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.585197D+00
MO Center= -1.5D-01, 5.8D-01, 4.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.563544 2 C s 57 -0.998473 2 C d 2
45 -0.868139 2 C s 62 0.690284 2 C d 2
119 -0.664598 4 Cl s 22 -0.622759 1 S s
47 0.509042 2 C py 84 -0.502396 3 Cl s
51 -0.445524 2 C py 54 0.417581 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.618167D+00
MO Center= -1.4D-01, 6.8D-01, 5.1D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.657009 2 C d 0 68 -0.619016 3 Cl s
49 -0.582713 2 C s 80 -0.572533 3 Cl pz
54 -0.554473 2 C d -1 58 -0.550340 2 C d -2
46 0.505010 2 C px 57 -0.503541 2 C d 2
53 0.500842 2 C d -2 59 0.477809 2 C d -1
Vector 121 Occ=0.000000D+00 E= 3.637297D+00
MO Center= -1.2D-01, 6.4D-01, 1.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.284556 4 Cl s 48 -0.836059 2 C pz
55 -0.734755 2 C d 0 115 -0.728237 4 Cl pz
59 0.685753 2 C d -1 56 0.676826 2 C d 1
45 -0.629356 2 C s 113 -0.614399 4 Cl px
60 0.584653 2 C d 0 119 -0.567067 4 Cl s
Vector 122 Occ=0.000000D+00 E= 3.733166D+00
MO Center= -1.7D-01, 5.5D-01, 9.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.917403 2 C pz 6 0.801220 1 S s
54 0.726811 2 C d -1 53 0.693368 2 C d -2
46 0.652682 2 C px 59 -0.638578 2 C d -1
58 -0.620919 2 C d -2 56 0.544655 2 C d 1
103 -0.539637 4 Cl s 61 -0.457537 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.744347D+00
MO Center= -1.1D-01, 6.5D-01, 1.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.409412 2 C px 6 1.113290 1 S s
58 -0.938779 2 C d -2 68 -0.923452 3 Cl s
49 -0.849751 2 C s 53 0.806001 2 C d -2
84 0.776885 3 Cl s 56 -0.632493 2 C d 1
60 0.629621 2 C d 0 16 0.608918 1 S px
Vector 124 Occ=0.000000D+00 E= 3.945633D+00
MO Center= -1.4D+00, -1.3D+00, -8.9D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.864617 2 C s 84 -1.437492 3 Cl s
139 1.004662 5 H pz 22 -0.813093 1 S s
119 -0.811219 4 Cl s 138 -0.728613 5 H py
142 -0.665547 5 H pz 51 -0.653940 2 C py
141 0.509309 5 H py 6 -0.411096 1 S s
Vector 125 Occ=0.000000D+00 E= 3.998978D+00
MO Center= -1.4D+00, -1.2D+00, -8.6D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.089192 2 C s 6 -1.422036 1 S s
137 1.124994 5 H px 119 -1.043236 4 Cl s
140 -0.874211 5 H px 135 0.635181 5 H s
84 -0.566176 3 Cl s 141 0.503199 5 H py
142 0.496429 5 H pz 51 -0.471362 2 C py
Vector 126 Occ=0.000000D+00 E= 4.089008D+00
MO Center= -1.4D+00, -1.2D+00, -8.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.710749 2 C s 119 -2.015996 4 Cl s
135 -1.277938 5 H s 141 -1.040241 5 H py
138 0.994584 5 H py 51 -0.963639 2 C py
22 -0.900891 1 S s 84 -0.898685 3 Cl s
142 -0.711446 5 H pz 6 0.692407 1 S s
Vector 127 Occ=0.000000D+00 E= 8.257489D+00
MO Center= -1.8D+00, -2.5D-01, -1.0D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.010704 1 S s 49 -2.686887 2 C s
3 -2.560797 1 S s 5 -1.889778 1 S s
119 1.201045 4 Cl s 6 1.126007 1 S s
84 1.024367 3 Cl s 51 0.727459 2 C py
2 0.456651 1 S s 134 0.404614 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010838D+01
MO Center= 7.8D-01, 2.1D-01, -8.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.770495 3 Cl s 65 -2.335580 3 Cl s
67 -1.776998 3 Cl s 68 1.551567 3 Cl s
101 1.553748 4 Cl s 49 -1.444663 2 C s
100 -1.308082 4 Cl s 22 1.177580 1 S s
102 -1.016186 4 Cl s 103 0.997503 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013170D+01
MO Center= 8.3D-01, -9.5D-02, 6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.779300 4 Cl s 100 -2.338363 4 Cl s
102 -1.784857 4 Cl s 66 -1.551868 3 Cl s
103 1.528812 4 Cl s 65 1.307884 3 Cl s
119 -1.163151 4 Cl s 84 1.104683 3 Cl s
67 0.971255 3 Cl s 68 -0.715796 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769322D+01
MO Center= -1.8D+00, -2.4D-01, -9.4D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.067920 1 S pz 9 -0.940172 1 S pz
11 -0.823447 1 S py 15 -0.739259 1 S pz
8 0.725004 1 S py 14 0.570165 1 S py
18 0.471235 1 S pz 17 -0.368055 1 S py
10 0.280883 1 S px 21 -0.272013 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.779305D+01
MO Center= -1.8D+00, -2.4D-01, -8.9D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.370407 2 C s 11 0.867214 1 S py
12 0.846842 1 S pz 8 -0.758532 1 S py
9 -0.740572 1 S pz 10 -0.676889 1 S px
14 -0.629356 1 S py 119 -0.620604 4 Cl s
15 -0.614764 1 S pz 7 0.591781 1 S px
Vector 132 Occ=0.000000D+00 E= 1.793060D+01
MO Center= -1.8D+00, -2.4D-01, -9.2D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.193874 1 S px 7 -1.032772 1 S px
13 -0.934501 1 S px 16 0.879843 1 S px
11 0.706459 1 S py 45 -0.698257 2 C s
6 0.642846 1 S s 8 -0.611125 1 S py
22 -0.596878 1 S s 17 0.579880 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365134D+01
MO Center= -1.5D-01, 6.8D-01, 1.1D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182036 2 C s 36 2.025933 2 C s
49 1.879024 2 C s 45 -0.894669 2 C s
22 -0.748602 1 S s 119 -0.598740 4 Cl s
41 0.593376 2 C s 84 -0.510143 3 Cl s
51 -0.418508 2 C py 23 -0.265381 1 S px
Vector 134 Occ=0.000000D+00 E= 2.613458D+01
MO Center= 8.1D-01, 5.3D-02, -8.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.930497 3 Cl py 70 1.910744 3 Cl py
109 -1.816746 4 Cl pz 106 -1.798041 4 Cl pz
108 -1.518866 4 Cl py 105 -1.503594 4 Cl py
76 -1.355899 3 Cl py 112 1.273470 4 Cl pz
111 1.069299 4 Cl py 74 -1.013966 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.619202D+01
MO Center= 8.2D-01, -2.5D-02, 2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.502307 4 Cl py 105 2.478338 4 Cl py
73 2.028863 3 Cl py 70 2.009203 3 Cl py
111 -1.767367 4 Cl py 76 -1.431220 3 Cl py
107 1.123775 4 Cl px 104 1.112899 4 Cl px
114 0.938054 4 Cl py 110 -0.792341 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622246D+01
MO Center= 7.9D-01, 1.8D-01, -6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.857739 3 Cl px 69 1.840246 3 Cl px
73 1.828984 3 Cl py 70 1.811833 3 Cl py
107 -1.366679 4 Cl px 104 -1.353932 4 Cl px
75 -1.314056 3 Cl px 76 -1.294072 3 Cl py
74 1.197058 3 Cl pz 71 1.185637 3 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.624629D+01
MO Center= 8.1D-01, 5.7D-02, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.151714 3 Cl px 69 2.131931 3 Cl px
107 2.015687 4 Cl px 104 1.997301 4 Cl px
75 -1.523674 3 Cl px 110 -1.427801 4 Cl px
109 -1.408290 4 Cl pz 106 -1.395777 4 Cl pz
112 1.003005 4 Cl pz 78 0.810027 3 Cl px
Vector 138 Occ=0.000000D+00 E= 2.700220D+01
MO Center= 7.6D-01, 2.4D-01, -9.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.616414 3 Cl pz 74 2.621914 3 Cl pz
77 -1.976293 3 Cl pz 69 -1.638855 3 Cl px
72 -1.642281 3 Cl px 104 1.327456 4 Cl px
107 1.329807 4 Cl px 80 1.294205 3 Cl pz
75 1.237838 3 Cl px 110 -1.008460 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.731633D+01
MO Center= 8.2D-01, -9.5D-02, 6.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.397870 4 Cl pz 109 2.395892 4 Cl pz
112 -1.850856 4 Cl pz 104 1.626736 4 Cl px
107 1.625408 4 Cl px 71 -1.557226 3 Cl pz
74 -1.556292 3 Cl pz 115 1.300821 4 Cl pz
105 -1.258996 4 Cl py 108 -1.257763 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895586D+02
MO Center= -1.8D+00, -2.5D-01, -9.4D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880464 1 S s 1 -1.538751 1 S s
3 -1.364340 1 S s 4 0.909829 1 S s
49 -0.609604 2 C s 5 -0.415826 1 S s
119 0.282340 4 Cl s 6 0.253867 1 S s
84 0.235446 3 Cl s 51 0.165714 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162141D+02
MO Center= 7.6D-01, 2.9D-01, -1.2D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.800655 3 Cl s 63 -1.448153 3 Cl s
65 -1.364621 3 Cl s 66 0.931001 3 Cl s
99 0.660326 4 Cl s 98 -0.531038 4 Cl s
100 -0.500634 4 Cl s 67 -0.437542 3 Cl s
68 0.373579 3 Cl s 101 0.342051 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162360D+02
MO Center= 8.4D-01, -1.6D-01, 9.5D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.800976 4 Cl s 98 -1.448222 4 Cl s
100 -1.366239 4 Cl s 101 0.933926 4 Cl s
64 -0.660371 3 Cl s 63 0.531047 3 Cl s
65 0.500738 3 Cl s 102 -0.441209 4 Cl s
103 0.380563 4 Cl s 66 -0.341711 3 Cl s
center of mass
--------------
x = -0.07948930 y = 0.05572535 z = -0.19740477
moments of inertia (a.u.)
------------------
560.874784269359 -61.734917071120 -12.252635797846
-61.734917071120 1045.698410410947 95.674066058248
-12.252635797846 95.674066058248 594.838516747190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.150641 3.786461 3.786461 -7.422282
1 0 1 0 -0.667050 -1.282965 -1.282965 1.898880
1 0 0 1 0.115622 6.021598 6.021598 -11.927574
2 2 0 0 -42.745277 -157.285402 -157.285402 271.825527
2 1 1 0 0.115098 -16.797603 -16.797603 33.710303
2 1 0 1 0.462689 -4.470278 -4.470278 9.403246
2 0 2 0 -39.216655 -34.703375 -34.703375 30.190094
2 0 1 1 1.646909 23.327138 23.327138 -45.007366
2 0 0 2 -41.931656 -145.742713 -145.742713 249.553770
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.406714 -0.464088 -0.176428 -0.012857 -0.009347 -0.000232
2 C -0.286978 1.287809 0.211730 0.019368 -0.003185 0.019193
3 Cl 1.418120 0.676526 -2.933482 0.003904 -0.002708 -0.003548
4 Cl 1.611725 -0.442276 2.421647 -0.009806 0.011959 -0.013857
5 H -2.700360 -2.384810 -1.673928 -0.000608 0.003281 -0.001555
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.81 |
----------------------------------------
| WALL | 0.00 | 5.81 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -1357.28102962 -6.1D-04 0.02063 0.00839 0.07262 0.16258 532.6
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 1.90449 0.01482
2 Stretch 1 5 1.34192 -0.00173
3 Stretch 2 3 1.92066 0.00536
4 Stretch 2 4 1.79312 -0.02063
5 Bend 1 2 3 103.40228 0.00008
6 Bend 1 2 4 107.91019 0.00339
7 Bend 2 1 5 101.00716 -0.00079
8 Bend 3 2 4 102.46991 -0.00215
9 Torsion 3 2 1 5 31.47162 -0.00269
10 Torsion 4 2 1 5 -76.60475 -0.00154
Restricting large step in mode 1 eval= 2.2D-04 step=-4.3D+00 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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 532.7
Time prior to 1st pass: 532.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2783722260 -1.60D+03 1.33D-03 1.32D-02 534.1
d= 0,ls=0.0,diis 2 -1357.2810980932 -2.73D-03 5.57D-04 8.16D-04 535.4
d= 0,ls=0.0,diis 3 -1357.2812043184 -1.06D-04 1.98D-04 7.04D-04 536.7
d= 0,ls=0.0,diis 4 -1357.2812977200 -9.34D-05 1.03D-04 6.75D-05 538.1
d= 0,ls=0.0,diis 5 -1357.2813084671 -1.07D-05 7.56D-05 5.06D-06 539.4
d= 0,ls=0.0,diis 6 -1357.2813099170 -1.45D-06 2.98D-05 7.63D-07 540.8
d= 0,ls=0.0,diis 7 -1357.2813101353 -2.18D-07 2.36D-05 7.36D-08 542.1
d= 0,ls=0.0,diis 8 -1357.2813101826 -4.73D-08 5.16D-06 6.51D-09 543.5
Total DFT energy = -1357.281310182631
One electron energy = -2375.174785592372
Coulomb energy = 859.680887141422
Exchange-Corr. energy = -88.048041872901
Nuclear repulsion energy = 246.260630141221
Numeric. integr. density = 57.999998210306
Total iterative time = 10.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024832D+02
MO Center= 7.2D-01, 3.1D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024804D+02
MO Center= 8.9D-01, -2.3D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972619D+01
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045773D+01
MO Center= -1.8D-01, 6.7D-01, 8.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564175 2 C s 37 0.464385 2 C s
49 0.028339 2 C s
Vector 5 Occ=2.000000D+00 E=-9.624961D+00
MO Center= 7.2D-01, 3.1D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616127 3 Cl s 65 0.496339 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050163 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622577D+00
MO Center= 8.9D-01, -2.3D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616087 4 Cl s 100 0.496334 4 Cl s
99 -0.327297 4 Cl s 98 -0.121982 4 Cl s
102 0.050339 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091483D+00
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598073 1 S s 3 0.515975 1 S s
2 -0.320419 1 S s 1 -0.119725 1 S s
5 0.046369 1 S s 49 0.034947 2 C s
Vector 8 Occ=2.000000D+00 E=-7.349260D+00
MO Center= 7.2D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060939 3 Cl pz 69 -0.595057 3 Cl px
74 0.287594 3 Cl pz 70 0.231465 3 Cl py
72 -0.161305 3 Cl px 73 0.062742 3 Cl py
77 0.039587 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346891D+00
MO Center= 8.9D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.833882 4 Cl pz 104 0.719786 4 Cl px
105 -0.565480 4 Cl py 109 0.226045 4 Cl pz
107 0.195115 4 Cl px 108 -0.153285 4 Cl py
112 0.031114 4 Cl pz 110 0.026870 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.343810D+00
MO Center= 7.2D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.041427 3 Cl px 71 0.482237 3 Cl pz
70 0.466968 3 Cl py 72 0.282191 3 Cl px
74 0.130669 3 Cl pz 73 0.126532 3 Cl py
75 0.037611 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.343753D+00
MO Center= 7.2D-01, 3.1D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.124038 3 Cl py 71 -0.419097 3 Cl pz
69 -0.309959 3 Cl px 73 0.304573 3 Cl py
74 -0.113563 3 Cl pz 72 -0.083987 3 Cl px
76 0.040619 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341454D+00
MO Center= 8.9D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.923426 4 Cl px 106 -0.825046 4 Cl pz
107 0.250216 4 Cl px 109 -0.223560 4 Cl pz
105 -0.041228 4 Cl py 110 0.033399 4 Cl px
112 -0.029830 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341253D+00
MO Center= 8.9D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.101490 4 Cl py 104 0.404554 4 Cl px
106 0.397742 4 Cl pz 108 0.298459 4 Cl py
107 0.109620 4 Cl px 109 0.107774 4 Cl pz
111 0.039819 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012899D+00
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.574704 1 S py 12 0.365174 1 S pz
8 0.307374 1 S py 10 0.196387 1 S px
9 0.195314 1 S pz 7 0.105042 1 S px
14 0.045315 1 S py 15 0.028748 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.010395D+00
MO Center= -1.8D+00, -2.6D-01, -6.4D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.657635 1 S px 7 0.352030 1 S px
12 -0.256907 1 S pz 9 -0.137531 1 S pz
11 -0.061585 1 S py 13 0.051358 1 S px
8 -0.032958 1 S py
Vector 16 Occ=2.000000D+00 E=-6.006843D+00
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.550642 1 S pz 11 -0.410292 1 S py
9 0.295026 1 S pz 8 -0.219818 1 S py
10 0.176687 1 S px 7 0.094654 1 S px
15 0.041202 1 S pz 14 -0.030635 1 S py
Vector 17 Occ=2.000000D+00 E=-7.809941D-01
MO Center= 4.1D-01, 1.2D-01, -3.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.364282 4 Cl s 67 0.344636 3 Cl s
103 0.332761 4 Cl s 68 0.315033 3 Cl s
49 -0.257604 2 C s 101 -0.247439 4 Cl s
66 -0.234153 3 Cl s 41 0.228665 2 C s
5 0.141682 1 S s 100 -0.122654 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.124837D-01
MO Center= 7.2D-01, 8.7D-02, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.447446 3 Cl s 102 -0.434558 4 Cl s
68 0.409302 3 Cl s 103 -0.397091 4 Cl s
66 -0.299820 3 Cl s 101 0.291244 4 Cl s
65 -0.149187 3 Cl s 100 0.144812 4 Cl s
64 0.075752 3 Cl s 99 -0.073559 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.479393D-01
MO Center= -1.2D+00, -2.5D-01, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.560282 1 S s 6 0.363481 1 S s
4 -0.321277 1 S s 67 -0.194446 3 Cl s
68 -0.183851 3 Cl s 3 -0.174038 1 S s
102 -0.159687 4 Cl s 103 -0.150674 4 Cl s
49 -0.131047 2 C s 66 0.129025 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.629711D-01
MO Center= -1.4D-01, 2.5D-02, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.383611 2 C s 45 0.344779 2 C s
103 -0.225362 4 Cl s 49 -0.215739 2 C s
5 -0.210265 1 S s 102 -0.201763 4 Cl s
68 -0.194455 3 Cl s 67 -0.171618 3 Cl s
6 -0.159547 1 S s 37 -0.136877 2 C s
Vector 21 Occ=2.000000D+00 E=-3.189479D-01
MO Center= -8.3D-01, -1.4D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.243076 1 S py 18 0.204101 1 S pz
80 -0.194742 3 Cl pz 134 -0.189118 5 H s
6 0.167857 1 S s 42 -0.139388 2 C px
5 0.136255 1 S s 14 0.131853 1 S py
115 0.127836 4 Cl pz 71 0.126964 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.883719D-01
MO Center= 3.5D-01, 8.4D-02, 1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.236021 3 Cl px 113 -0.207857 4 Cl px
115 -0.192001 4 Cl pz 44 0.190530 2 C pz
114 0.175437 4 Cl py 69 -0.148955 3 Cl px
48 0.144766 2 C pz 103 -0.139313 4 Cl s
104 0.135368 4 Cl px 81 0.128424 3 Cl px
Vector 23 Occ=2.000000D+00 E=-2.664768D-01
MO Center= -3.1D-01, 5.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.256552 1 S px 6 -0.232034 1 S s
49 0.231868 2 C s 79 -0.212800 3 Cl py
113 -0.185596 4 Cl px 5 -0.168385 1 S s
80 -0.161897 3 Cl pz 114 -0.155827 4 Cl py
13 0.138327 1 S px 22 -0.136328 1 S s
Vector 24 Occ=2.000000D+00 E=-2.404611D-01
MO Center= 3.2D-01, 1.5D-02, 7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.271355 4 Cl py 49 -0.244281 2 C s
115 0.209807 4 Cl pz 79 0.196902 3 Cl py
80 -0.187645 3 Cl pz 117 0.170011 4 Cl py
105 -0.167264 4 Cl py 18 -0.134570 1 S pz
6 -0.132159 1 S s 106 -0.132624 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.015116D-01
MO Center= 5.6D-01, -1.3D-02, -1.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.356098 3 Cl py 114 -0.288827 4 Cl py
113 -0.257806 4 Cl px 82 0.250878 3 Cl py
70 -0.218317 3 Cl py 117 -0.198952 4 Cl py
116 -0.180907 4 Cl px 105 0.176620 4 Cl py
76 0.164680 3 Cl py 104 0.160360 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.824184D-01
MO Center= -1.3D-01, 9.0D-02, -5.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.383922 3 Cl px 16 0.288871 1 S px
81 0.277204 3 Cl px 69 -0.236452 3 Cl px
113 0.202221 4 Cl px 75 0.179601 3 Cl px
13 0.145664 1 S px 19 0.145946 1 S px
6 -0.141889 1 S s 116 0.141795 4 Cl px
Vector 27 Occ=2.000000D+00 E=-1.734124D-01
MO Center= 7.2D-01, 5.6D-02, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.386111 4 Cl pz 80 0.307152 3 Cl pz
118 0.280758 4 Cl pz 106 -0.234772 4 Cl pz
83 0.219338 3 Cl pz 79 -0.193193 3 Cl py
71 -0.186883 3 Cl pz 112 0.177444 4 Cl pz
78 0.175984 3 Cl px 82 -0.144964 3 Cl py
Vector 28 Occ=2.000000D+00 E=-1.350885D-01
MO Center= -1.2D+00, -2.1D-01, 6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.406648 1 S pz 21 0.273647 1 S pz
17 -0.262387 1 S py 113 0.208101 4 Cl px
15 0.196830 1 S pz 20 -0.183315 1 S py
16 0.177887 1 S px 116 0.165381 4 Cl px
49 0.161515 2 C s 12 -0.135806 1 S pz
Vector 29 Occ=2.000000D+00 E=-7.601042D-02
MO Center= -1.6D-01, 4.7D-01, 7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.448456 2 C s 45 0.389757 2 C s
47 0.302967 2 C py 22 -0.264210 1 S s
43 0.262975 2 C py 41 0.254264 2 C s
114 -0.230123 4 Cl py 117 -0.191504 4 Cl py
79 -0.181557 3 Cl py 39 0.180389 2 C py
Vector 30 Occ=0.000000D+00 E= 1.300094D-01
MO Center= -2.4D+00, -1.8D+00, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.759130 1 S s 136 -4.202530 5 H s
49 -2.605775 2 C s 23 1.877356 1 S px
84 1.034607 3 Cl s 25 -0.938857 1 S pz
24 -0.600834 1 S py 51 0.588156 2 C py
19 -0.541420 1 S px 52 0.535080 2 C pz
Vector 31 Occ=0.000000D+00 E= 1.576551D-01
MO Center= -8.0D-01, 3.1D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.196700 2 C s 22 -3.017952 1 S s
84 -2.948555 3 Cl s 119 -2.354288 4 Cl s
51 -2.059771 2 C py 23 -1.361529 1 S px
87 -1.192016 3 Cl pz 24 -1.133039 1 S py
136 -1.005154 5 H s 52 -0.711629 2 C pz
Vector 32 Occ=0.000000D+00 E= 1.611178D-01
MO Center= -3.3D-01, -6.3D-01, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.620992 2 C s 84 -3.441930 3 Cl s
119 -2.538090 4 Cl s 23 1.982748 1 S px
50 1.858902 2 C px 87 -1.647693 3 Cl pz
136 1.428224 5 H s 24 1.261417 1 S py
85 1.100469 3 Cl px 22 1.033102 1 S s
Vector 33 Occ=0.000000D+00 E= 1.676462D-01
MO Center= 3.7D-01, -5.4D-01, 1.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.997032 1 S s 49 -2.622637 2 C s
84 2.371034 3 Cl s 119 -1.702150 4 Cl s
52 1.393789 2 C pz 122 1.349830 4 Cl pz
136 -1.233381 5 H s 50 1.143757 2 C px
120 1.033116 4 Cl px 121 -0.862151 4 Cl py
Vector 34 Occ=0.000000D+00 E= 1.742158D-01
MO Center= -9.9D-01, 2.2D-01, -9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.468118 2 C s 22 -4.170532 1 S s
119 -3.643701 4 Cl s 51 -1.939040 2 C py
136 1.259573 5 H s 24 -1.152962 1 S py
122 1.092331 4 Cl pz 120 1.075804 4 Cl px
87 0.868765 3 Cl pz 52 0.824422 2 C pz
Vector 35 Occ=0.000000D+00 E= 1.888611D-01
MO Center= -1.8D+00, -6.8D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.189381 1 S pz 52 -1.895690 2 C pz
119 1.737324 4 Cl s 84 -1.173013 3 Cl s
21 -0.975900 1 S pz 24 -0.898827 1 S py
22 -0.662210 1 S s 121 0.624879 4 Cl py
87 -0.613105 3 Cl pz 120 -0.615370 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.041048D-01
MO Center= -4.9D-01, 4.0D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.603828 2 C s 22 -7.081376 1 S s
119 -4.971436 4 Cl s 84 -4.326767 3 Cl s
51 -3.841313 2 C py 136 3.643687 5 H s
24 2.555411 1 S py 25 1.698885 1 S pz
23 -1.458204 1 S px 50 1.283781 2 C px
Vector 37 Occ=0.000000D+00 E= 2.176660D-01
MO Center= 8.0D-01, -1.6D-01, -9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.276912 2 C s 22 -2.805463 1 S s
119 -2.214271 4 Cl s 84 -1.847728 3 Cl s
51 -1.796754 2 C py 23 -1.476656 1 S px
120 1.219423 4 Cl px 85 1.177805 3 Cl px
45 -0.631390 2 C s 81 -0.538748 3 Cl px
Vector 38 Occ=0.000000D+00 E= 2.262126D-01
MO Center= 5.6D-01, -3.9D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.367053 1 S s 121 -1.829069 4 Cl py
136 -1.828777 5 H s 117 0.890607 4 Cl py
51 0.839365 2 C py 119 0.791410 4 Cl s
49 -0.736700 2 C s 50 0.729158 2 C px
25 -0.641277 1 S pz 120 -0.438295 4 Cl px
Vector 39 Occ=0.000000D+00 E= 2.334443D-01
MO Center= -4.9D-01, 5.0D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.781915 2 C s 119 -3.338415 4 Cl s
51 -2.571384 2 C py 22 -1.863440 1 S s
136 -1.841970 5 H s 87 -1.822660 3 Cl pz
84 -1.700445 3 Cl s 23 -1.668320 1 S px
24 -1.377141 1 S py 50 1.036696 2 C px
Vector 40 Occ=0.000000D+00 E= 2.416445D-01
MO Center= -3.3D-02, 2.3D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.270678 1 S s 136 -2.893064 5 H s
86 -1.899940 3 Cl py 25 -1.464223 1 S pz
50 1.263462 2 C px 49 1.218931 2 C s
122 1.222205 4 Cl pz 52 -0.979650 2 C pz
24 -0.913505 1 S py 84 -0.908396 3 Cl s
Vector 41 Occ=0.000000D+00 E= 2.518814D-01
MO Center= -9.6D-02, 4.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.862185 2 C s 84 -5.613703 3 Cl s
119 -4.355181 4 Cl s 136 4.139349 5 H s
22 -4.034552 1 S s 51 -3.071239 2 C py
50 2.866527 2 C px 24 1.934519 1 S py
52 -1.872285 2 C pz 25 1.612968 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.544353D-01
MO Center= 8.2D-01, 1.7D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.613603 2 C s 22 3.349463 1 S s
85 -2.080082 3 Cl px 136 -2.015612 5 H s
119 1.844083 4 Cl s 51 1.602181 2 C py
122 -1.351349 4 Cl pz 120 1.265590 4 Cl px
24 -0.974340 1 S py 86 -0.921989 3 Cl py
Vector 43 Occ=0.000000D+00 E= 2.600490D-01
MO Center= 4.1D-01, 1.1D+00, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.926713 1 S s 49 -5.504577 2 C s
50 2.778224 2 C px 51 2.680861 2 C py
136 -2.464550 5 H s 52 2.242318 2 C pz
84 2.055814 3 Cl s 20 1.032087 1 S py
25 -1.035696 1 S pz 121 -0.995310 4 Cl py
Vector 44 Occ=0.000000D+00 E= 2.712536D-01
MO Center= -1.1D+00, -3.0D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.503802 1 S s 49 -9.550535 2 C s
136 -3.204068 5 H s 23 3.172730 1 S px
50 1.841372 2 C px 6 -1.459931 1 S s
119 1.305242 4 Cl s 51 1.196994 2 C py
121 0.804673 4 Cl py 45 0.789653 2 C s
Vector 45 Occ=0.000000D+00 E= 2.792920D-01
MO Center= -8.6D-01, 6.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -4.541371 4 Cl s 22 4.249029 1 S s
52 3.323401 2 C pz 50 3.103841 2 C px
24 2.111209 1 S py 51 -1.975760 2 C py
135 -1.932587 5 H s 23 1.479502 1 S px
136 1.059883 5 H s 21 -1.049195 1 S pz
Vector 46 Occ=0.000000D+00 E= 2.874573D-01
MO Center= -2.5D-01, 3.8D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.553569 3 Cl s 49 -5.637285 2 C s
52 4.362614 2 C pz 50 -3.509649 2 C px
136 -1.792668 5 H s 24 -1.733405 1 S py
25 -1.678898 1 S pz 87 1.497284 3 Cl pz
86 1.234153 3 Cl py 122 -1.104347 4 Cl pz
Vector 47 Occ=0.000000D+00 E= 2.980397D-01
MO Center= -3.2D-01, -2.7D-02, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.613345 2 C s 119 -6.732865 4 Cl s
50 3.075730 2 C px 22 -2.951007 1 S s
51 -2.188718 2 C py 84 -1.989843 3 Cl s
121 -1.988864 4 Cl py 52 1.592333 2 C pz
122 1.514409 4 Cl pz 135 1.476509 5 H s
Vector 48 Occ=0.000000D+00 E= 3.263816D-01
MO Center= 4.7D-01, 1.3D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -9.565715 3 Cl s 49 9.171601 2 C s
119 -6.619091 4 Cl s 22 6.336865 1 S s
50 4.349069 2 C px 87 -3.110839 3 Cl pz
23 1.904563 1 S px 85 1.692790 3 Cl px
120 1.394203 4 Cl px 122 1.387222 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.541147D-01
MO Center= 1.7D-02, 2.0D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 20.048775 2 C s 22 -11.935827 1 S s
84 -11.178702 3 Cl s 51 -4.465600 2 C py
52 -4.261501 2 C pz 87 -2.940801 3 Cl pz
23 -2.724797 1 S px 136 2.172300 5 H s
85 1.500510 3 Cl px 19 -1.392699 1 S px
Vector 50 Occ=0.000000D+00 E= 3.812890D-01
MO Center= -3.8D-01, 5.5D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 29.174025 2 C s 119 -17.140014 4 Cl s
51 -7.595914 2 C py 22 -6.197533 1 S s
84 -5.521907 3 Cl s 122 3.491613 4 Cl pz
120 3.100841 4 Cl px 135 -2.202016 5 H s
50 1.814695 2 C px 121 -1.671626 4 Cl py
Vector 51 Occ=0.000000D+00 E= 4.700547D-01
MO Center= -2.0D+00, -3.1D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.121792 2 C s 22 -4.116526 1 S s
23 -1.979223 1 S px 84 -1.958286 3 Cl s
21 -1.722148 1 S pz 51 -1.604925 2 C py
25 1.591475 1 S pz 119 -1.482350 4 Cl s
20 -1.420699 1 S py 19 1.338664 1 S px
Vector 52 Occ=0.000000D+00 E= 4.887135D-01
MO Center= -1.9D+00, -4.2D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.278924 1 S s 19 2.592721 1 S px
20 1.714467 1 S py 119 -1.594784 4 Cl s
50 1.448580 2 C px 136 -1.298621 5 H s
24 -1.156677 1 S py 45 -0.768785 2 C s
23 -0.721037 1 S px 135 -0.712674 5 H s
Vector 53 Occ=0.000000D+00 E= 5.009743D-01
MO Center= -1.9D+00, -3.3D-01, -6.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.100596 4 Cl s 49 2.031729 2 C s
21 1.936503 1 S pz 20 -1.529477 1 S py
25 -1.493231 1 S pz 19 1.123518 1 S px
24 0.901525 1 S py 18 -0.749002 1 S pz
23 -0.623088 1 S px 52 0.618406 2 C pz
Vector 54 Occ=0.000000D+00 E= 5.404551D-01
MO Center= -5.5D-01, -1.2D-01, -5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.863413 2 C s 119 -4.251824 4 Cl s
51 -1.496761 2 C py 50 1.187302 2 C px
122 1.002705 4 Cl pz 135 -0.878753 5 H s
52 0.715553 2 C pz 120 0.712545 4 Cl px
121 -0.689255 4 Cl py 83 -0.546776 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.628276D-01
MO Center= -8.2D-01, -1.6D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.038730 1 S s 119 -1.780612 4 Cl s
135 -1.424135 5 H s 52 1.147255 2 C pz
50 0.955953 2 C px 49 -0.914995 2 C s
23 0.786333 1 S px 84 0.684488 3 Cl s
83 0.668311 3 Cl pz 21 -0.642761 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.708231D-01
MO Center= -2.1D-01, -1.6D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.604159 2 C s 84 -4.210234 3 Cl s
119 -3.975879 4 Cl s 22 -3.151242 1 S s
51 -2.691244 2 C py 118 1.497158 4 Cl pz
87 -1.404122 3 Cl pz 50 1.130645 2 C px
116 0.995600 4 Cl px 136 0.879662 5 H s
Vector 57 Occ=0.000000D+00 E= 5.908313D-01
MO Center= 5.2D-01, -2.9D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.368921 2 C s 135 -1.676284 5 H s
45 -1.647155 2 C s 119 -1.503784 4 Cl s
83 1.140229 3 Cl pz 81 -1.036583 3 Cl px
117 0.913292 4 Cl py 20 -0.887550 1 S py
116 -0.875279 4 Cl px 120 0.813772 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.066836D-01
MO Center= 2.2D-01, 2.0D-01, -6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.203571 2 C s 84 -3.738166 3 Cl s
22 -2.635796 1 S s 119 -1.976878 4 Cl s
51 -1.773388 2 C py 83 -1.659387 3 Cl pz
52 -1.503917 2 C pz 136 1.303677 5 H s
135 -1.025847 5 H s 122 0.992940 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.111339D-01
MO Center= -8.1D-01, -3.2D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.581247 2 C s 119 -4.768357 4 Cl s
135 -3.579463 5 H s 51 -2.557380 2 C py
20 -2.463423 1 S py 84 -2.191951 3 Cl s
136 2.021911 5 H s 22 -1.733313 1 S s
21 -1.592764 1 S pz 24 1.556883 1 S py
Vector 60 Occ=0.000000D+00 E= 6.428578D-01
MO Center= 7.3D-01, 7.9D-02, 5.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.156649 2 C s 22 -1.526963 1 S s
84 -1.444970 3 Cl s 117 -1.178944 4 Cl py
136 1.058479 5 H s 118 -0.954158 4 Cl pz
46 -0.845693 2 C px 121 0.808027 4 Cl py
50 0.800218 2 C px 52 -0.797702 2 C pz
Vector 61 Occ=0.000000D+00 E= 6.460117D-01
MO Center= 6.6D-01, -4.9D-02, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.615616 5 H s 83 1.403081 3 Cl pz
136 -1.261752 5 H s 81 1.125631 3 Cl px
46 -1.075428 2 C px 87 -0.966115 3 Cl pz
118 -0.907690 4 Cl pz 85 -0.868335 3 Cl px
22 0.817096 1 S s 50 0.806946 2 C px
Vector 62 Occ=0.000000D+00 E= 6.546915D-01
MO Center= 7.0D-01, 1.7D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.392277 1 S s 81 1.339452 3 Cl px
118 1.271954 4 Cl pz 85 -1.108583 3 Cl px
120 1.046307 4 Cl px 116 -0.955934 4 Cl px
119 -0.933987 4 Cl s 45 0.881569 2 C s
122 -0.718991 4 Cl pz 23 0.618919 1 S px
Vector 63 Occ=0.000000D+00 E= 6.566491D-01
MO Center= 6.0D-01, 8.7D-02, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.103145 2 C s 84 -2.392577 3 Cl s
119 -2.193124 4 Cl s 82 -1.532541 3 Cl py
51 -1.186675 2 C py 116 1.122218 4 Cl px
86 1.031148 3 Cl py 50 1.008284 2 C px
136 0.884010 5 H s 22 -0.832557 1 S s
Vector 64 Occ=0.000000D+00 E= 6.613517D-01
MO Center= 4.6D-01, 2.3D-01, -6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.254513 2 C s 119 -2.892400 4 Cl s
22 -2.698642 1 S s 51 -2.338775 2 C py
84 -2.055712 3 Cl s 82 -1.389808 3 Cl py
120 1.155757 4 Cl px 86 1.102855 3 Cl py
45 -1.047490 2 C s 135 -1.020086 5 H s
Vector 65 Occ=0.000000D+00 E= 6.657805D-01
MO Center= 3.3D-01, -1.8D-01, 5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.161176 2 C s 119 -2.350713 4 Cl s
84 -2.046447 3 Cl s 117 -1.607542 4 Cl py
116 1.081450 4 Cl px 51 -1.035701 2 C py
135 -0.992984 5 H s 46 0.880445 2 C px
122 0.833122 4 Cl pz 121 0.811457 4 Cl py
Vector 66 Occ=0.000000D+00 E= 6.993042D-01
MO Center= 3.7D-01, 1.5D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.687153 1 S s 48 1.622265 2 C pz
119 -1.184070 4 Cl s 135 -0.934410 5 H s
136 -0.855860 5 H s 83 0.836911 3 Cl pz
23 0.621673 1 S px 49 -0.623516 2 C s
118 0.559623 4 Cl pz 84 0.552670 3 Cl s
Vector 67 Occ=0.000000D+00 E= 7.086492D-01
MO Center= 2.4D-01, -8.1D-02, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.960769 2 C s 22 -3.613068 1 S s
119 -3.032760 4 Cl s 84 -2.435527 3 Cl s
136 2.051617 5 H s 51 -1.704933 2 C py
135 -1.412258 5 H s 20 -1.246704 1 S py
24 0.957124 1 S py 25 0.875425 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.399177D-01
MO Center= 4.6D-01, 7.1D-02, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.435569 3 Cl s 49 1.398929 2 C s
48 -0.927585 2 C pz 22 -0.918816 1 S s
119 0.565878 4 Cl s 97 -0.548886 3 Cl d 2
21 -0.483056 1 S pz 136 0.480863 5 H s
51 -0.460996 2 C py 83 -0.421183 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.535089D-01
MO Center= 1.2D-01, 4.2D-02, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.399957 1 S s 119 -2.986668 4 Cl s
49 1.799704 2 C s 136 -1.439323 5 H s
84 -1.040731 3 Cl s 46 0.998229 2 C px
50 0.999400 2 C px 19 0.945237 1 S px
118 0.820294 4 Cl pz 6 -0.789424 1 S s
Vector 70 Occ=0.000000D+00 E= 7.630818D-01
MO Center= 3.5D-01, 1.7D-01, 6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.938114 3 Cl s 48 1.357727 2 C pz
119 -1.182403 4 Cl s 81 -0.823011 3 Cl px
83 0.709938 3 Cl pz 46 -0.668678 2 C px
22 -0.611275 1 S s 87 0.550168 3 Cl pz
116 0.454274 4 Cl px 82 -0.437674 3 Cl py
Vector 71 Occ=0.000000D+00 E= 7.957008D-01
MO Center= -9.1D-01, -1.3D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.789364 3 Cl s 6 2.370140 1 S s
22 -1.955097 1 S s 49 -1.922286 2 C s
50 -1.249321 2 C px 135 -1.126661 5 H s
46 1.003891 2 C px 5 -0.996873 1 S s
136 0.880898 5 H s 87 0.684080 3 Cl pz
Vector 72 Occ=0.000000D+00 E= 8.609791D-01
MO Center= -2.0D-01, -4.8D-02, 7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.666139 2 C s 84 -1.933431 3 Cl s
22 -1.637871 1 S s 48 -1.104301 2 C pz
83 -0.819287 3 Cl pz 21 0.749716 1 S pz
117 0.709076 4 Cl py 85 0.647036 3 Cl px
118 -0.576289 4 Cl pz 34 -0.570839 1 S d 1
Vector 73 Occ=0.000000D+00 E= 8.818722D-01
MO Center= -3.5D-01, 7.9D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.795996 2 C s 119 -4.842504 4 Cl s
84 -4.228566 3 Cl s 22 -2.788410 1 S s
51 -1.862062 2 C py 47 -1.780859 2 C py
46 1.295790 2 C px 87 -1.016841 3 Cl pz
120 0.948354 4 Cl px 122 0.801981 4 Cl pz
Vector 74 Occ=0.000000D+00 E= 8.927763D-01
MO Center= 5.1D-01, 2.0D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.556055 2 C s 119 -1.755483 4 Cl s
82 0.784727 3 Cl py 116 0.781332 4 Cl px
47 -0.750808 2 C py 122 0.613799 4 Cl pz
48 0.582582 2 C pz 46 -0.542851 2 C px
81 -0.540476 3 Cl px 22 -0.479302 1 S s
Vector 75 Occ=0.000000D+00 E= 8.950752D-01
MO Center= -9.6D-02, 2.2D-01, 1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.336167 2 C s 6 -2.771548 1 S s
84 -2.768265 3 Cl s 119 -2.199199 4 Cl s
46 -1.823885 2 C px 51 -1.495700 2 C py
22 -1.006618 1 S s 47 -0.984660 2 C py
50 0.954152 2 C px 87 -0.953056 3 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.426779D-01
MO Center= -9.5D-01, -2.0D-01, -5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.959571 2 C s 84 -3.177205 3 Cl s
22 -2.412514 1 S s 52 -1.422797 2 C pz
134 -1.088334 5 H s 135 1.012625 5 H s
25 0.849688 1 S pz 136 0.841160 5 H s
20 -0.759027 1 S py 87 -0.740663 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 9.671148D-01
MO Center= 1.8D-01, 1.9D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.880594 4 Cl s 49 -3.216911 2 C s
84 2.520027 3 Cl s 22 -2.312608 1 S s
50 -2.240307 2 C px 6 1.840742 1 S s
46 1.699860 2 C px 45 -1.171826 2 C s
103 -0.951535 4 Cl s 23 -0.861704 1 S px
Vector 78 Occ=0.000000D+00 E= 9.881479D-01
MO Center= -4.7D-02, 2.9D-01, 8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -4.204143 4 Cl s 49 4.014594 2 C s
52 1.966453 2 C pz 48 -1.819274 2 C pz
6 -1.440907 1 S s 51 -1.288358 2 C py
68 -1.241405 3 Cl s 84 1.162957 3 Cl s
103 1.058171 4 Cl s 120 0.897250 4 Cl px
Vector 79 Occ=0.000000D+00 E= 1.020648D+00
MO Center= -1.3D+00, -9.2D-02, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.652667 2 C s 6 -4.228460 1 S s
119 -3.523642 4 Cl s 84 -3.210535 3 Cl s
51 -2.808443 2 C py 22 -2.299142 1 S s
5 2.026422 1 S s 19 -1.654136 1 S px
134 1.283299 5 H s 122 0.835678 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.069666D+00
MO Center= -1.3D+00, -6.7D-01, -5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.357396 2 C s 84 -4.560955 3 Cl s
119 -3.767127 4 Cl s 22 -2.772965 1 S s
51 -2.626627 2 C py 6 -2.499972 1 S s
87 -1.080506 3 Cl pz 5 0.993342 1 S s
141 0.919887 5 H py 52 -0.909520 2 C pz
Vector 81 Occ=0.000000D+00 E= 1.106339D+00
MO Center= -9.9D-01, -4.5D-01, -5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.238560 2 C s 119 -5.310764 4 Cl s
51 -2.305597 2 C py 22 -2.128358 1 S s
45 -1.868816 2 C s 84 -1.317796 3 Cl s
135 -1.259334 5 H s 122 1.174223 4 Cl pz
140 -1.054207 5 H px 23 -1.034750 1 S px
Vector 82 Occ=0.000000D+00 E= 1.184125D+00
MO Center= -2.2D-01, 1.5D-01, 1.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.785582 2 C s 22 -5.359558 1 S s
45 -3.584646 2 C s 6 2.307608 1 S s
23 -2.016051 1 S px 51 -1.759286 2 C py
41 1.722756 2 C s 102 1.061477 4 Cl s
47 1.015024 2 C py 67 0.959526 3 Cl s
Vector 83 Occ=0.000000D+00 E= 1.247458D+00
MO Center= -7.7D-02, 3.1D-01, -1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.494171 2 C s 119 -1.504422 4 Cl s
47 -1.306656 2 C py 6 -0.841412 1 S s
68 -0.770389 3 Cl s 22 -0.759840 1 S s
51 -0.668953 2 C py 62 -0.642152 2 C d 2
59 0.618134 2 C d -1 60 -0.572502 2 C d 0
Vector 84 Occ=0.000000D+00 E= 1.287054D+00
MO Center= -2.2D-01, 3.1D-01, 5.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.800768 2 C s 119 -1.448648 4 Cl s
22 -0.872421 1 S s 68 -0.814146 3 Cl s
67 0.785468 3 Cl s 59 -0.743345 2 C d -1
51 -0.687521 2 C py 61 0.662496 2 C d 1
47 -0.653896 2 C py 48 0.605426 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.299149D+00
MO Center= 1.4D-01, 3.7D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.428988 2 C s 84 -2.316942 3 Cl s
22 -1.249442 1 S s 102 1.027771 4 Cl s
45 -1.009747 2 C s 103 -0.984629 4 Cl s
87 -0.792561 3 Cl pz 62 -0.773672 2 C d 2
51 -0.724384 2 C py 60 0.721677 2 C d 0
Vector 86 Occ=0.000000D+00 E= 1.332973D+00
MO Center= 2.0D-01, 1.1D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.697259 3 Cl s 49 2.498903 2 C s
68 1.800133 3 Cl s 67 -1.625724 3 Cl s
103 -1.351579 4 Cl s 102 1.214198 4 Cl s
22 -1.159166 1 S s 119 1.154238 4 Cl s
87 -1.023266 3 Cl pz 52 -0.858328 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.433877D+00
MO Center= 1.6D-02, 1.4D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.567024 2 C s 6 -3.754936 1 S s
103 -2.714534 4 Cl s 47 -2.014062 2 C py
68 -1.820809 3 Cl s 41 -1.715727 2 C s
102 1.557987 4 Cl s 16 -1.401390 1 S px
19 -1.170568 1 S px 46 -1.132717 2 C px
Vector 88 Occ=0.000000D+00 E= 1.516433D+00
MO Center= -3.3D-01, 1.2D-01, -8.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.587877 2 C px 103 -3.093412 4 Cl s
49 -2.240484 2 C s 119 2.161592 4 Cl s
17 1.706469 1 S py 58 -1.580999 2 C d -2
50 -1.529243 2 C px 68 -1.425178 3 Cl s
84 1.368218 3 Cl s 134 1.334559 5 H s
Vector 89 Occ=0.000000D+00 E= 1.532599D+00
MO Center= -3.1D-01, -8.8D-03, -6.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.785004 3 Cl s 48 2.332431 2 C pz
45 -2.233052 2 C s 6 -2.143479 1 S s
22 1.826947 1 S s 46 -1.690094 2 C px
135 1.609996 5 H s 83 1.585035 3 Cl pz
49 -1.571887 2 C s 67 -1.400496 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.537978D+00
MO Center= -4.5D-01, -1.7D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.418195 4 Cl s 48 -2.756595 2 C pz
49 -2.212709 2 C s 6 -1.946116 1 S s
135 1.944823 5 H s 68 -1.822322 3 Cl s
84 1.714456 3 Cl s 134 1.599767 5 H s
141 1.268004 5 H py 22 1.225563 1 S s
Vector 91 Occ=0.000000D+00 E= 1.908528D+00
MO Center= -1.8D+00, -2.4D-01, -7.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.437262 1 S py 18 -1.376564 1 S pz
15 1.228233 1 S pz 14 -1.214468 1 S py
49 0.994629 2 C s 20 -0.957888 1 S py
21 0.873294 1 S pz 16 -0.639761 1 S px
119 -0.586105 4 Cl s 13 0.530738 1 S px
Vector 92 Occ=0.000000D+00 E= 1.980464D+00
MO Center= -1.8D+00, -1.7D-01, 3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.264266 2 C s 18 2.331010 1 S pz
17 1.994675 1 S py 119 -1.915136 4 Cl s
6 -1.816445 1 S s 134 1.784328 5 H s
84 -1.493105 3 Cl s 15 -1.367715 1 S pz
16 -1.344239 1 S px 51 -1.138839 2 C py
Vector 93 Occ=0.000000D+00 E= 2.103392D+00
MO Center= -1.7D+00, -1.9D-01, -4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.685805 1 S px 22 -2.532628 1 S s
6 2.356062 1 S s 45 -2.095154 2 C s
17 1.654218 1 S py 13 -1.598520 1 S px
46 1.569336 2 C px 50 -1.102676 2 C px
47 1.065108 2 C py 14 -0.912034 1 S py
Vector 94 Occ=0.000000D+00 E= 2.384690D+00
MO Center= -1.6D+00, -2.3D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.888780 1 S d 0 33 -0.642291 1 S d 0
30 0.441185 1 S d 2 26 0.380832 1 S d -2
6 0.377730 1 S s 119 -0.371383 4 Cl s
35 -0.356472 1 S d 2 134 -0.340314 5 H s
31 -0.316832 1 S d -2 84 0.296840 3 Cl s
Vector 95 Occ=0.000000D+00 E= 2.400632D+00
MO Center= -1.7D+00, -2.2D-01, -3.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.028307 1 S d -1 32 -0.961908 1 S d -1
134 0.877404 5 H s 6 -0.771539 1 S s
49 -0.760725 2 C s 84 0.533768 3 Cl s
21 0.324279 1 S pz 34 -0.281177 1 S d 1
119 0.278393 4 Cl s 29 0.270233 1 S d 1
Vector 96 Occ=0.000000D+00 E= 2.419921D+00
MO Center= -1.1D+00, -2.2D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.187826 2 C s 29 -0.682515 1 S d 1
110 0.648634 4 Cl px 113 -0.633019 4 Cl px
114 -0.590979 4 Cl py 111 0.587371 4 Cl py
84 -0.551158 3 Cl s 34 0.506274 1 S d 1
30 0.453898 1 S d 2 22 -0.426065 1 S s
Vector 97 Occ=0.000000D+00 E= 2.471323D+00
MO Center= 7.2D-01, 3.1D-02, -9.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.049778 4 Cl pz 79 -0.995839 3 Cl py
112 -0.985483 4 Cl pz 76 0.934393 3 Cl py
114 0.915412 4 Cl py 111 -0.862001 4 Cl py
78 0.827625 3 Cl px 75 -0.784997 3 Cl px
118 -0.726967 4 Cl pz 80 0.641251 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.483236D+00
MO Center= 4.2D-01, 1.6D-01, -9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.510364 3 Cl py 76 1.407636 3 Cl py
49 -0.937976 2 C s 78 -0.917581 3 Cl px
82 0.919381 3 Cl py 75 0.866818 3 Cl px
136 -0.610950 5 H s 22 0.592121 1 S s
70 -0.557404 3 Cl py 81 0.556939 3 Cl px
Vector 99 Occ=0.000000D+00 E= 2.502594D+00
MO Center= -3.6D-01, -1.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.098313 4 Cl py 111 -0.984373 4 Cl py
6 -0.659790 1 S s 30 0.598053 1 S d 2
35 -0.564512 1 S d 2 117 -0.565479 4 Cl py
113 0.479340 4 Cl px 45 0.458786 2 C s
110 -0.448408 4 Cl px 16 -0.442547 1 S px
Vector 100 Occ=0.000000D+00 E= 2.513182D+00
MO Center= 4.7D-02, -6.4D-02, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.836524 3 Cl pz 115 0.838852 4 Cl pz
112 -0.760513 4 Cl pz 79 0.734228 3 Cl py
77 -0.726108 3 Cl pz 113 -0.710018 4 Cl px
22 -0.696866 1 S s 114 -0.697189 4 Cl py
110 0.673793 4 Cl px 49 0.664864 2 C s
Vector 101 Occ=0.000000D+00 E= 2.514750D+00
MO Center= 4.2D-01, -4.8D-02, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.893405 2 C s 78 -1.155515 3 Cl px
75 1.058704 3 Cl px 113 -0.971762 4 Cl px
114 0.877944 4 Cl py 110 0.871905 4 Cl px
22 -0.840881 1 S s 111 -0.786492 4 Cl py
119 -0.754268 4 Cl s 81 0.657351 3 Cl px
Vector 102 Occ=0.000000D+00 E= 2.570962D+00
MO Center= -6.9D-01, -1.5D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.438412 5 H s 46 1.375807 2 C px
17 1.146348 1 S py 45 -1.100494 2 C s
31 1.017552 1 S d -2 6 0.838200 1 S s
115 0.839009 4 Cl pz 49 0.818618 2 C s
16 0.776558 1 S px 26 -0.714207 1 S d -2
Vector 103 Occ=0.000000D+00 E= 2.584673D+00
MO Center= 7.6D-01, 4.1D-02, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.326201 2 C s 84 -0.800523 3 Cl s
119 -0.636807 4 Cl s 125 -0.538914 4 Cl d 0
50 0.437055 2 C px 90 -0.437955 3 Cl d 0
130 0.366718 4 Cl d 0 92 -0.337386 3 Cl d 2
127 -0.337485 4 Cl d 2 88 0.324791 3 Cl d -2
Vector 104 Occ=0.000000D+00 E= 2.605651D+00
MO Center= 5.1D-01, 8.6D-02, -4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.778549 2 C s 84 -1.581790 3 Cl s
80 1.345022 3 Cl pz 77 -1.037822 3 Cl pz
52 -0.958301 2 C pz 48 0.941214 2 C pz
78 -0.871448 3 Cl px 22 -0.854253 1 S s
68 0.795757 3 Cl s 113 0.793459 4 Cl px
Vector 105 Occ=0.000000D+00 E= 2.611542D+00
MO Center= 6.3D-01, -6.9D-02, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.981071 2 C s 22 -1.266436 1 S s
115 -0.739168 4 Cl pz 119 -0.713036 4 Cl s
84 -0.672200 3 Cl s 80 0.596921 3 Cl pz
112 0.596750 4 Cl pz 123 -0.559369 4 Cl d -2
114 0.548286 4 Cl py 51 -0.538791 2 C py
Vector 106 Occ=0.000000D+00 E= 2.623552D+00
MO Center= 6.8D-01, 6.2D-02, 4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.905449 2 C s 119 -0.599489 4 Cl s
92 0.595911 3 Cl d 2 127 -0.504221 4 Cl d 2
126 -0.426516 4 Cl d 1 124 0.414484 4 Cl d -1
97 -0.395286 3 Cl d 2 91 -0.345433 3 Cl d 1
132 0.341641 4 Cl d 2 113 -0.327821 4 Cl px
Vector 107 Occ=0.000000D+00 E= 2.634080D+00
MO Center= 4.7D-01, 1.5D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.966188 2 C pz 49 -0.879969 2 C s
78 -0.810966 3 Cl px 119 0.788516 4 Cl s
113 0.782620 4 Cl px 75 0.638627 3 Cl px
110 -0.607279 4 Cl px 103 -0.495202 4 Cl s
115 0.492832 4 Cl pz 88 0.483235 3 Cl d -2
Vector 108 Occ=0.000000D+00 E= 2.673335D+00
MO Center= 3.3D-01, -4.0D-02, 9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.441849 4 Cl s 49 -1.152190 2 C s
45 1.069517 2 C s 134 -1.010219 5 H s
22 -0.751507 1 S s 113 0.734579 4 Cl px
17 -0.696050 1 S py 6 -0.666219 1 S s
84 0.611473 3 Cl s 16 -0.604874 1 S px
Vector 109 Occ=0.000000D+00 E= 2.699312D+00
MO Center= 3.4D-01, -4.6D-03, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.488564 2 C s 6 -1.125564 1 S s
119 -1.116395 4 Cl s 134 1.010026 5 H s
135 -0.644093 5 H s 45 0.550415 2 C s
16 -0.519970 1 S px 51 -0.493277 2 C py
46 -0.458734 2 C px 133 -0.452279 5 H s
Vector 110 Occ=0.000000D+00 E= 2.731590D+00
MO Center= 6.1D-01, 4.2D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.476326 2 C s 22 -1.176433 1 S s
115 0.777293 4 Cl pz 46 0.752233 2 C px
80 -0.667615 3 Cl pz 47 -0.604854 2 C py
112 -0.580076 4 Cl pz 6 -0.549282 1 S s
50 -0.523195 2 C px 77 0.484239 3 Cl pz
Vector 111 Occ=0.000000D+00 E= 2.758418D+00
MO Center= 7.1D-01, 7.3D-02, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.643182 2 C s 119 -1.936413 4 Cl s
84 -1.768370 3 Cl s 6 -1.245696 1 S s
51 -1.039348 2 C py 22 -0.915761 1 S s
47 -0.888222 2 C py 46 -0.834208 2 C px
16 -0.652055 1 S px 50 0.625986 2 C px
Vector 112 Occ=0.000000D+00 E= 2.788020D+00
MO Center= 5.2D-01, 1.3D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.474253 2 C pz 68 0.804101 3 Cl s
103 -0.723735 4 Cl s 91 -0.595062 3 Cl d 1
52 -0.577453 2 C pz 96 0.562870 3 Cl d 1
134 -0.520595 5 H s 115 0.508417 4 Cl pz
80 0.490006 3 Cl pz 125 -0.477089 4 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.807351D+00
MO Center= 5.3D-01, 3.6D-02, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.316690 2 C s 84 -1.320879 3 Cl s
134 1.023241 5 H s 6 -0.802917 1 S s
83 -0.775475 3 Cl pz 90 0.700535 3 Cl d 0
48 -0.650263 2 C pz 95 -0.623936 3 Cl d 0
125 -0.572526 4 Cl d 0 22 -0.554781 1 S s
Vector 114 Occ=0.000000D+00 E= 2.843936D+00
MO Center= -6.5D-01, -5.7D-01, -3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.143615 5 H s 49 2.780477 2 C s
119 -2.144957 4 Cl s 6 -1.978359 1 S s
133 -1.321057 5 H s 135 -1.238177 5 H s
84 -0.890750 3 Cl s 18 0.845525 1 S pz
17 0.818306 1 S py 48 0.757293 2 C pz
Vector 115 Occ=0.000000D+00 E= 2.898064D+00
MO Center= 1.6D-01, 2.5D-01, 1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.122570 2 C s 45 2.415053 2 C s
103 -1.442809 4 Cl s 47 -1.418581 2 C py
134 -1.250690 5 H s 119 -1.181077 4 Cl s
68 -1.140138 3 Cl s 22 -1.077240 1 S s
84 -1.014578 3 Cl s 46 0.937430 2 C px
Vector 116 Occ=0.000000D+00 E= 3.184890D+00
MO Center= -3.1D-01, 4.4D-01, 6.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.081286 2 C s 49 -2.912623 2 C s
6 -1.934679 1 S s 43 -1.534517 2 C py
16 -1.475168 1 S px 22 1.453579 1 S s
39 1.062883 2 C py 119 0.965941 4 Cl s
103 -0.793924 4 Cl s 42 -0.789093 2 C px
Vector 117 Occ=0.000000D+00 E= 3.337692D+00
MO Center= -9.1D-03, 4.9D-01, -9.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.666644 2 C s 42 1.646650 2 C px
49 -1.481932 2 C s 103 -1.373791 4 Cl s
68 -1.278268 3 Cl s 80 -1.122830 3 Cl pz
38 -1.096475 2 C px 115 0.945204 4 Cl pz
46 0.802715 2 C px 77 0.710891 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.378055D+00
MO Center= 8.4D-03, 5.1D-01, 1.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.670677 2 C pz 103 -1.637143 4 Cl s
68 1.479965 3 Cl s 40 -1.129172 2 C pz
80 1.099723 3 Cl pz 61 -1.058985 2 C d 1
48 0.996347 2 C pz 113 0.935096 4 Cl px
115 0.850218 4 Cl pz 78 -0.758365 3 Cl px
Vector 119 Occ=0.000000D+00 E= 3.588386D+00
MO Center= -1.8D-01, 5.5D-01, 1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.494911 2 C s 57 -0.996838 2 C d 2
45 -0.825599 2 C s 62 0.684417 2 C d 2
22 -0.603132 1 S s 119 -0.589086 4 Cl s
84 -0.535173 3 Cl s 47 0.501996 2 C py
68 0.462370 3 Cl s 51 -0.430528 2 C py
Vector 120 Occ=0.000000D+00 E= 3.617476D+00
MO Center= -1.7D-01, 6.6D-01, 5.0D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.771482 2 C d 0 68 -0.601641 3 Cl s
80 -0.565110 3 Cl pz 49 -0.559326 2 C s
58 -0.539419 2 C d -2 46 0.529777 2 C px
57 -0.515402 2 C d 2 84 0.484897 3 Cl s
54 -0.475415 2 C d -1 53 0.457302 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.633118D+00
MO Center= -1.5D-01, 6.3D-01, 1.3D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.943952 4 Cl s 48 -0.828038 2 C pz
59 0.747405 2 C d -1 56 0.705629 2 C d 1
54 -0.613623 2 C d -1 55 -0.604066 2 C d 0
68 -0.554054 3 Cl s 115 -0.538358 4 Cl pz
60 0.525308 2 C d 0 113 -0.526710 4 Cl px
Vector 122 Occ=0.000000D+00 E= 3.737031D+00
MO Center= -1.6D-01, 6.0D-01, 9.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.012014 2 C pz 56 0.844699 2 C d 1
68 0.837618 3 Cl s 61 -0.737508 2 C d 1
54 0.698029 2 C d -1 59 -0.581554 2 C d -1
84 -0.496330 3 Cl s 60 -0.430679 2 C d 0
46 -0.407406 2 C px 55 0.397087 2 C d 0
Vector 123 Occ=0.000000D+00 E= 3.743033D+00
MO Center= -2.0D-01, 5.9D-01, 3.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.526851 2 C px 6 1.297436 1 S s
58 -1.147603 2 C d -2 53 1.080229 2 C d -2
103 -0.813641 4 Cl s 49 -0.684861 2 C s
119 0.667382 4 Cl s 16 0.652193 1 S px
22 -0.609656 1 S s 50 -0.536049 2 C px
Vector 124 Occ=0.000000D+00 E= 3.952483D+00
MO Center= -1.4D+00, -1.2D+00, -9.2D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.516209 2 C s 84 -1.618295 3 Cl s
119 -1.063294 4 Cl s 22 -1.015666 1 S s
139 0.905090 5 H pz 51 -0.813085 2 C py
138 -0.795020 5 H py 6 -0.646140 1 S s
141 0.585753 5 H py 142 -0.577476 5 H pz
Vector 125 Occ=0.000000D+00 E= 4.001461D+00
MO Center= -1.3D+00, -1.2D+00, -9.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.376425 1 S s 137 -1.058341 5 H px
49 -1.011350 2 C s 140 0.866005 5 H px
135 -0.750926 5 H s 142 -0.679476 5 H pz
139 0.633063 5 H pz 119 0.491242 4 Cl s
136 0.446539 5 H s 141 -0.447491 5 H py
Vector 126 Occ=0.000000D+00 E= 4.110921D+00
MO Center= -1.3D+00, -1.1D+00, -8.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.436292 2 C s 119 -1.911254 4 Cl s
135 -1.233750 5 H s 141 -0.994916 5 H py
138 0.960972 5 H py 51 -0.904253 2 C py
84 -0.794591 3 Cl s 22 -0.759826 1 S s
142 -0.710368 5 H pz 139 0.612077 5 H pz
Vector 127 Occ=0.000000D+00 E= 8.254204D+00
MO Center= -1.8D+00, -2.7D-01, -7.6D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.010254 1 S s 49 -2.610828 2 C s
3 -2.560658 1 S s 5 -1.884252 1 S s
6 1.109367 1 S s 119 1.085511 4 Cl s
84 1.046100 3 Cl s 51 0.710702 2 C py
2 0.456633 1 S s 134 0.396522 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010575D+01
MO Center= 7.7D-01, 1.5D-01, -7.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.679067 3 Cl s 65 -2.258189 3 Cl s
67 -1.720488 3 Cl s 101 1.705489 4 Cl s
68 1.516729 3 Cl s 100 -1.437181 4 Cl s
49 -1.305697 2 C s 22 1.183128 1 S s
102 -1.105994 4 Cl s 103 1.039318 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013777D+01
MO Center= 8.4D-01, -7.5D-02, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.686608 4 Cl s 100 -2.260599 4 Cl s
102 -1.723786 4 Cl s 66 -1.708363 3 Cl s
103 1.450865 4 Cl s 65 1.438274 3 Cl s
84 1.200933 3 Cl s 119 -1.109811 4 Cl s
67 1.079180 3 Cl s 68 -0.820930 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.768905D+01
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.994893 1 S pz 11 -0.885509 1 S py
9 -0.875899 1 S pz 8 0.779677 1 S py
15 -0.688614 1 S pz 14 0.613025 1 S py
18 0.437926 1 S pz 17 -0.396003 1 S py
10 0.351125 1 S px 7 -0.309200 1 S px
Vector 131 Occ=0.000000D+00 E= 1.779575D+01
MO Center= -1.8D+00, -2.6D-01, -6.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.281621 2 C s 12 0.954586 1 S pz
11 0.868660 1 S py 9 -0.834354 1 S pz
8 -0.759360 1 S py 15 -0.696195 1 S pz
14 -0.634047 1 S py 18 0.615351 1 S pz
17 0.575703 1 S py 119 -0.525023 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.792681D+01
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.256299 1 S px 7 -1.086801 1 S px
13 -0.983429 1 S px 16 0.938495 1 S px
6 0.766852 1 S s 45 -0.725777 2 C s
11 0.622196 1 S py 22 -0.613604 1 S s
8 -0.538164 1 S py 17 0.494714 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364694D+01
MO Center= -1.8D-01, 6.6D-01, 8.8D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182344 2 C s 36 2.026517 2 C s
49 1.836312 2 C s 45 -0.904031 2 C s
22 -0.739781 1 S s 41 0.594398 2 C s
119 -0.552995 4 Cl s 84 -0.514224 3 Cl s
51 -0.410005 2 C py 23 -0.261645 1 S px
Vector 134 Occ=0.000000D+00 E= 2.613418D+01
MO Center= 8.1D-01, 2.2D-02, -1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.823128 4 Cl pz 73 1.813521 3 Cl py
106 -1.804241 4 Cl pz 70 1.795035 3 Cl py
108 -1.598803 4 Cl py 105 -1.582592 4 Cl py
76 -1.274203 3 Cl py 112 1.277463 4 Cl pz
111 1.124588 4 Cl py 74 -1.078453 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.618177D+01
MO Center= 8.3D-01, -4.3D-02, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.537047 4 Cl py 105 2.512309 4 Cl py
73 2.000451 3 Cl py 70 1.980959 3 Cl py
111 -1.789097 4 Cl py 76 -1.410578 3 Cl py
107 1.143572 4 Cl px 104 1.132335 4 Cl px
114 0.943876 4 Cl py 110 -0.805482 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622261D+01
MO Center= 7.8D-01, 1.3D-01, -5.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.045260 3 Cl py 70 2.026163 3 Cl py
72 1.643583 3 Cl px 69 1.628180 3 Cl px
76 -1.447546 3 Cl py 107 -1.444119 4 Cl px
104 -1.430564 4 Cl px 75 -1.163211 3 Cl px
108 -1.052234 4 Cl py 105 -1.042379 4 Cl py
Vector 137 Occ=0.000000D+00 E= 2.624062D+01
MO Center= 8.0D-01, 6.2D-02, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.287997 3 Cl px 69 2.266927 3 Cl px
107 1.933650 4 Cl px 104 1.915760 4 Cl px
75 -1.620003 3 Cl px 110 -1.368004 4 Cl px
109 -1.302118 4 Cl pz 106 -1.290424 4 Cl pz
112 0.926755 4 Cl pz 74 0.905619 3 Cl pz
Vector 138 Occ=0.000000D+00 E= 2.701035D+01
MO Center= 7.7D-01, 1.2D-01, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.250028 3 Cl pz 74 2.254457 3 Cl pz
77 -1.702182 3 Cl pz 69 -1.593730 3 Cl px
72 -1.596840 3 Cl px 104 1.587948 4 Cl px
107 1.590968 4 Cl px 109 1.212664 4 Cl pz
75 1.205392 3 Cl px 106 1.210313 4 Cl pz
Vector 139 Occ=0.000000D+00 E= 2.724314D+01
MO Center= 8.1D-01, -1.5D-02, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -2.206830 4 Cl pz 109 -2.206755 4 Cl pz
71 2.042962 3 Cl pz 74 2.042892 3 Cl pz
112 1.691308 4 Cl pz 77 -1.565014 3 Cl pz
104 -1.400225 4 Cl px 107 -1.400247 4 Cl px
115 -1.148902 4 Cl pz 45 -1.106310 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895549D+02
MO Center= -1.8D+00, -2.6D-01, -6.5D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880462 1 S s 1 -1.538751 1 S s
3 -1.364322 1 S s 4 0.909755 1 S s
49 -0.587874 2 C s 5 -0.414990 1 S s
119 0.253583 4 Cl s 6 0.251854 1 S s
84 0.239764 3 Cl s 51 0.160905 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162113D+02
MO Center= 7.6D-01, 1.9D-01, -9.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.687881 3 Cl s 63 -1.357447 3 Cl s
65 -1.279228 3 Cl s 99 0.910737 4 Cl s
66 0.872878 3 Cl s 98 -0.732451 4 Cl s
100 -0.690217 4 Cl s 101 0.471082 4 Cl s
67 -0.411260 3 Cl s 68 0.356952 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162408D+02
MO Center= 8.5D-01, -1.1D-01, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.688144 4 Cl s 98 -1.357504 4 Cl s
100 -1.280536 4 Cl s 64 -0.910904 3 Cl s
101 0.875157 4 Cl s 63 0.732486 3 Cl s
65 0.690966 3 Cl s 66 -0.472033 3 Cl s
102 -0.412264 4 Cl s 103 0.346091 4 Cl s
center of mass
--------------
x = -0.09384941 y = 0.02154679 z = -0.16651140
moments of inertia (a.u.)
------------------
561.025842522505 -58.182304081423 -21.398893095535
-58.182304081423 1060.140001749586 87.052444599723
-21.398893095535 87.052444599723 599.739873389405
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.064960 4.134566 4.134566 -8.204172
1 0 1 0 -0.593208 -0.316127 -0.316127 0.039046
1 0 0 1 -0.047245 5.088751 5.088751 -10.224748
2 2 0 0 -42.545816 -159.522880 -159.522880 276.499943
2 1 1 0 0.162589 -15.855298 -15.855298 31.873185
2 1 0 1 0.029812 -6.879860 -6.879860 13.789532
2 0 2 0 -39.372901 -33.412209 -33.412209 27.451518
2 0 1 1 1.621409 21.032656 21.032656 -40.443904
2 0 0 2 -41.941032 -146.675385 -146.675385 251.409737
Line search:
step= 1.00 grad=-1.9D-03 hess= 1.6D-03 energy= -1357.281310 mode=downhill
new step= 0.59 predicted energy= -1357.281585
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 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.81474898 -0.25480736 -0.07628286
2 C 6.0000 -0.17107064 0.67537800 0.09830539
3 Cl 17.0000 0.73280467 0.32824106 -1.54600862
4 Cl 17.0000 0.87187510 -0.22943195 1.29656228
5 H 1.0000 -1.39912191 -1.22151326 -0.91055041
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 246.6563897698
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.9027835310 0.8193698605 -10.9260772523
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 543.9
Time prior to 1st pass: 543.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2810610252 -1.60D+03 5.46D-04 2.21D-03 545.2
d= 0,ls=0.0,diis 2 -1357.2815239032 -4.63D-04 2.35D-04 1.45D-04 546.5
d= 0,ls=0.0,diis 3 -1357.2815426759 -1.88D-05 8.33D-05 1.21D-04 547.8
d= 0,ls=0.0,diis 4 -1357.2815586267 -1.60D-05 4.33D-05 1.19D-05 549.2
d= 0,ls=0.0,diis 5 -1357.2815604980 -1.87D-06 3.20D-05 9.13D-07 550.5
d= 0,ls=0.0,diis 6 -1357.2815607536 -2.56D-07 1.24D-05 1.34D-07 551.9
d= 0,ls=0.0,diis 7 -1357.2815607900 -3.64D-08 9.59D-06 1.19D-08 553.2
Total DFT energy = -1357.281560789975
One electron energy = -2375.961956534314
Coulomb energy = 860.075267454025
Exchange-Corr. energy = -88.051261479443
Nuclear repulsion energy = 246.656389769757
Numeric. integr. density = 57.999997252686
Total iterative time = 9.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024833D+02
MO Center= 8.7D-01, -2.3D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024815D+02
MO Center= 7.3D-01, 3.3D-01, -1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972468D+01
MO Center= -1.8D+00, -2.5D-01, -7.6D-02, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045737D+01
MO Center= -1.7D-01, 6.7D-01, 9.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564175 2 C s 37 0.464381 2 C s
49 0.028651 2 C s
Vector 5 Occ=2.000000D+00 E=-9.625718D+00
MO Center= 8.7D-01, -2.3D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616079 4 Cl s 100 0.496326 4 Cl s
99 -0.327294 4 Cl s 98 -0.121981 4 Cl s
102 0.050381 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.623161D+00
MO Center= 7.3D-01, 3.3D-01, -1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616137 3 Cl s 65 0.496337 3 Cl s
64 -0.327301 3 Cl s 63 -0.121985 3 Cl s
67 0.050137 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.089937D+00
MO Center= -1.8D+00, -2.6D-01, -7.7D-02, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598072 1 S s 3 0.515976 1 S s
2 -0.320419 1 S s 1 -0.119726 1 S s
5 0.046383 1 S s 49 0.035444 2 C s
Vector 8 Occ=2.000000D+00 E=-7.350085D+00
MO Center= 8.7D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.833409 4 Cl pz 104 0.708447 4 Cl px
105 -0.580271 4 Cl py 109 0.225917 4 Cl pz
107 0.192042 4 Cl px 108 -0.157295 4 Cl py
112 0.031104 4 Cl pz 110 0.026449 4 Cl px
Vector 9 Occ=2.000000D+00 E=-7.347442D+00
MO Center= 7.3D-01, 3.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.064761 3 Cl pz 69 -0.592152 3 Cl px
74 0.288630 3 Cl pz 70 0.221151 3 Cl py
72 -0.160517 3 Cl px 73 0.059946 3 Cl py
77 0.039729 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.344575D+00
MO Center= 8.7D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.926748 4 Cl px 106 -0.820958 4 Cl pz
107 0.251116 4 Cl px 109 -0.222452 4 Cl pz
105 -0.047627 4 Cl py 110 0.033524 4 Cl px
112 -0.029691 4 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.344351D+00
MO Center= 8.7D-01, -2.3D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.093494 4 Cl py 104 0.416792 4 Cl px
106 0.407051 4 Cl pz 108 0.296292 4 Cl py
107 0.112936 4 Cl px 109 0.110296 4 Cl pz
111 0.039533 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.342019D+00
MO Center= 7.3D-01, 3.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.056989 3 Cl px 71 0.503643 3 Cl pz
70 0.405343 3 Cl py 72 0.286408 3 Cl px
74 0.136469 3 Cl pz 73 0.109834 3 Cl py
75 0.038174 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.341968D+00
MO Center= 7.3D-01, 3.3D-01, -1.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.149735 3 Cl py 71 -0.382635 3 Cl pz
73 0.311536 3 Cl py 69 -0.258602 3 Cl px
74 -0.103683 3 Cl pz 72 -0.070070 3 Cl px
76 0.041548 3 Cl py
Vector 14 Occ=2.000000D+00 E=-6.011395D+00
MO Center= -1.8D+00, -2.5D-01, -7.6D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.581252 1 S py 12 0.355038 1 S pz
8 0.310875 1 S py 10 0.195682 1 S px
9 0.189893 1 S pz 7 0.104665 1 S px
14 0.045854 1 S py 15 0.027967 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.008814D+00
MO Center= -1.8D+00, -2.5D-01, -7.6D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660921 1 S px 7 0.353788 1 S px
12 -0.245324 1 S pz 9 -0.131328 1 S pz
11 -0.072761 1 S py 13 0.051559 1 S px
8 -0.038941 1 S py
Vector 16 Occ=2.000000D+00 E=-6.005295D+00
MO Center= -1.8D+00, -2.5D-01, -7.6D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.562440 1 S pz 11 -0.399069 1 S py
9 0.301348 1 S pz 8 -0.213806 1 S py
10 0.164831 1 S px 7 0.088304 1 S px
15 0.042077 1 S pz 14 -0.029795 1 S py
Vector 17 Occ=2.000000D+00 E=-7.835806D-01
MO Center= 4.3D-01, 1.1D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.392445 4 Cl s 103 0.358091 4 Cl s
67 0.314661 3 Cl s 68 0.288019 3 Cl s
101 -0.266421 4 Cl s 49 -0.259325 2 C s
41 0.229706 2 C s 66 -0.214035 3 Cl s
5 0.135359 1 S s 100 -0.132029 4 Cl s
Vector 18 Occ=2.000000D+00 E=-7.134414D-01
MO Center= 7.0D-01, 1.3D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.471141 3 Cl s 68 0.430449 3 Cl s
102 -0.407143 4 Cl s 103 -0.371579 4 Cl s
66 -0.315823 3 Cl s 101 0.272687 4 Cl s
65 -0.157133 3 Cl s 100 0.135542 4 Cl s
64 0.079799 3 Cl s 99 -0.068851 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.459658D-01
MO Center= -1.2D+00, -2.5D-01, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.562669 1 S s 6 0.364308 1 S s
4 -0.322558 1 S s 67 -0.191004 3 Cl s
68 -0.180634 3 Cl s 3 -0.174733 1 S s
102 -0.156340 4 Cl s 103 -0.148292 4 Cl s
49 -0.131679 2 C s 66 0.126745 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.640624D-01
MO Center= -1.2D-01, 1.7D-02, -2.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.381652 2 C s 45 0.341909 2 C s
103 -0.234467 4 Cl s 49 -0.218896 2 C s
102 -0.208315 4 Cl s 5 -0.206010 1 S s
68 -0.190757 3 Cl s 67 -0.169412 3 Cl s
6 -0.155901 1 S s 37 -0.136156 2 C s
Vector 21 Occ=2.000000D+00 E=-3.187435D-01
MO Center= -8.0D-01, -1.4D-01, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.250202 1 S py 18 0.193302 1 S pz
80 -0.189635 3 Cl pz 134 -0.187611 5 H s
6 0.159507 1 S s 42 -0.148610 2 C px
115 0.147041 4 Cl pz 14 0.135947 1 S py
5 0.128356 1 S s 71 0.123579 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.904404D-01
MO Center= 3.8D-01, 1.0D-01, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.228470 3 Cl px 113 -0.218601 4 Cl px
44 0.198442 2 C pz 114 0.183209 4 Cl py
115 -0.170225 4 Cl pz 48 0.149872 2 C pz
69 -0.144585 3 Cl px 104 0.142137 4 Cl px
80 -0.139009 3 Cl pz 103 -0.135478 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.659838D-01
MO Center= -2.6D-01, 5.2D-02, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.254814 2 C s 16 0.250653 1 S px
6 -0.227589 1 S s 79 -0.206642 3 Cl py
113 -0.188797 4 Cl px 114 -0.187469 4 Cl py
5 -0.165647 1 S s 22 -0.144399 1 S s
80 -0.137811 3 Cl pz 13 0.134831 1 S px
Vector 24 Occ=2.000000D+00 E=-2.417754D-01
MO Center= 2.7D-01, 6.5D-04, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.255867 4 Cl py 115 0.232491 4 Cl pz
49 -0.221596 2 C s 79 0.178413 3 Cl py
80 -0.177064 3 Cl pz 117 0.161311 4 Cl py
105 -0.157433 4 Cl py 6 -0.148537 1 S s
106 -0.147062 4 Cl pz 118 0.144237 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.021846D-01
MO Center= 5.6D-01, 1.6D-02, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.367417 3 Cl py 114 -0.277530 4 Cl py
82 0.258249 3 Cl py 113 -0.250331 4 Cl px
70 -0.225586 3 Cl py 117 -0.191222 4 Cl py
116 -0.176791 4 Cl px 76 0.170128 3 Cl py
105 0.169388 4 Cl py 104 0.155742 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.802105D-01
MO Center= -1.7D-01, 1.0D-01, -6.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.387278 3 Cl px 16 0.297511 1 S px
81 0.280897 3 Cl px 69 -0.238584 3 Cl px
113 0.199899 4 Cl px 75 0.181305 3 Cl px
13 0.150400 1 S px 19 0.151111 1 S px
6 -0.148955 1 S s 116 0.140892 4 Cl px
Vector 27 Occ=2.000000D+00 E=-1.742173D-01
MO Center= 7.1D-01, 7.6D-02, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.375126 4 Cl pz 80 0.312947 3 Cl pz
118 0.273008 4 Cl pz 106 -0.227689 4 Cl pz
83 0.221946 3 Cl pz 79 -0.214008 3 Cl py
71 -0.190902 3 Cl pz 112 0.172158 4 Cl pz
82 -0.160596 3 Cl py 78 0.157203 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.334013D-01
MO Center= -1.3D+00, -2.1D-01, 3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.417434 1 S pz 21 0.281786 1 S pz
17 -0.260917 1 S py 15 0.202253 1 S pz
113 0.201024 4 Cl px 20 -0.183333 1 S py
16 0.165665 1 S px 49 0.164743 2 C s
116 0.160342 4 Cl px 12 -0.139497 1 S pz
Vector 29 Occ=2.000000D+00 E=-7.655253D-02
MO Center= -1.5D-01, 4.8D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.431888 2 C s 45 0.390003 2 C s
47 0.302541 2 C py 43 0.262974 2 C py
22 -0.259535 1 S s 41 0.253254 2 C s
114 -0.233789 4 Cl py 117 -0.195214 4 Cl py
79 -0.181941 3 Cl py 39 0.180325 2 C py
Vector 30 Occ=0.000000D+00 E= 1.299730D-01
MO Center= -2.4D+00, -1.9D+00, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.664811 1 S s 136 -4.176505 5 H s
49 -2.561357 2 C s 23 1.803215 1 S px
84 0.980505 3 Cl s 25 -0.905550 1 S pz
24 -0.671619 1 S py 51 0.597668 2 C py
19 -0.521556 1 S px 52 0.519299 2 C pz
Vector 31 Occ=0.000000D+00 E= 1.589369D-01
MO Center= -6.3D-01, 3.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.584494 2 C s 84 -3.164933 3 Cl s
22 -2.910715 1 S s 119 -2.674218 4 Cl s
51 -2.139952 2 C py 87 -1.306722 3 Cl pz
23 -1.269976 1 S px 24 -1.069584 1 S py
136 -0.939611 5 H s 122 0.791926 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.614065D-01
MO Center= -2.4D-01, -6.6D-01, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.930327 3 Cl s 49 2.845371 2 C s
119 -2.688611 4 Cl s 23 2.124479 1 S px
50 1.960920 2 C px 22 1.639041 1 S s
87 -1.452566 3 Cl pz 24 1.334762 1 S py
136 1.333264 5 H s 122 1.009247 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.673840D-01
MO Center= 2.2D-01, -5.6D-01, 1.7D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.672604 1 S s 49 -2.768065 2 C s
84 2.713435 3 Cl s 119 -1.508395 4 Cl s
52 1.496085 2 C pz 136 -1.332939 5 H s
122 1.275254 4 Cl pz 87 0.992357 3 Cl pz
120 0.958166 4 Cl px 50 0.882915 2 C px
Vector 34 Occ=0.000000D+00 E= 1.741325D-01
MO Center= -1.0D+00, 3.1D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.985871 2 C s 22 -4.356082 1 S s
119 -3.841802 4 Cl s 51 -2.092026 2 C py
136 1.235703 5 H s 24 -1.142487 1 S py
122 1.090022 4 Cl pz 120 1.075394 4 Cl px
87 0.820969 3 Cl pz 19 -0.762601 1 S px
Vector 35 Occ=0.000000D+00 E= 1.896556D-01
MO Center= -1.8D+00, -6.8D-01, -5.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.235678 1 S pz 52 -1.889640 2 C pz
119 1.826118 4 Cl s 84 -1.105253 3 Cl s
21 -0.999039 1 S pz 24 -0.807890 1 S py
120 -0.659585 4 Cl px 121 0.648036 4 Cl py
87 -0.589761 3 Cl pz 122 -0.590411 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.047839D-01
MO Center= -4.4D-01, 3.9D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.404000 2 C s 22 -6.799613 1 S s
119 -5.113222 4 Cl s 84 -4.177684 3 Cl s
51 -3.788335 2 C py 136 3.576281 5 H s
24 2.686730 1 S py 25 1.591659 1 S pz
23 -1.363901 1 S px 50 1.368255 2 C px
Vector 37 Occ=0.000000D+00 E= 2.173529D-01
MO Center= 8.2D-01, -1.5D-01, -7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.160183 2 C s 22 -2.772569 1 S s
119 -2.217621 4 Cl s 84 -1.846228 3 Cl s
51 -1.776589 2 C py 23 -1.418104 1 S px
120 1.222952 4 Cl px 85 1.149180 3 Cl px
45 -0.597328 2 C s 81 -0.530979 3 Cl px
Vector 38 Occ=0.000000D+00 E= 2.256447D-01
MO Center= 5.2D-01, -4.0D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.380796 1 S s 136 -1.869273 5 H s
121 -1.823910 4 Cl py 51 0.890523 2 C py
49 -0.876209 2 C s 117 0.877868 4 Cl py
119 0.878293 4 Cl s 50 0.706776 2 C px
25 -0.664488 1 S pz 24 -0.508716 1 S py
Vector 39 Occ=0.000000D+00 E= 2.344894D-01
MO Center= -5.0D-01, 5.2D-01, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.225785 2 C s 119 -3.622866 4 Cl s
51 -2.672444 2 C py 136 -1.957387 5 H s
87 -1.855139 3 Cl pz 22 -1.771636 1 S s
84 -1.767124 3 Cl s 23 -1.705936 1 S px
24 -1.399409 1 S py 50 1.081758 2 C px
Vector 40 Occ=0.000000D+00 E= 2.420990D-01
MO Center= -2.9D-02, 3.1D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.715654 1 S s 136 -2.793049 5 H s
86 -1.961465 3 Cl py 25 -1.424448 1 S pz
50 1.319301 2 C px 122 0.993279 4 Cl pz
52 -0.960555 2 C pz 24 -0.906288 1 S py
51 0.892849 2 C py 19 0.868460 1 S px
Vector 41 Occ=0.000000D+00 E= 2.510560D-01
MO Center= -1.2D-01, 4.3D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.475778 2 C s 84 -5.513497 3 Cl s
119 -4.883619 4 Cl s 22 -4.258176 1 S s
136 4.152570 5 H s 51 -3.304817 2 C py
50 2.920724 2 C px 24 1.998624 1 S py
52 -1.636034 2 C pz 25 1.556156 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.543083D-01
MO Center= 8.2D-01, 1.9D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.681931 2 C s 22 3.394056 1 S s
85 -2.099208 3 Cl px 136 -1.852072 5 H s
119 1.731074 4 Cl s 51 1.624785 2 C py
122 -1.379333 4 Cl pz 120 1.251040 4 Cl px
24 -0.933865 1 S py 86 -0.875355 3 Cl py
Vector 43 Occ=0.000000D+00 E= 2.613299D-01
MO Center= 3.6D-01, 1.1D+00, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.548127 1 S s 49 -4.019169 2 C s
52 2.896727 2 C pz 50 2.653769 2 C px
84 2.210358 3 Cl s 51 2.125865 2 C py
136 -1.844305 5 H s 119 -1.377346 4 Cl s
121 -1.246397 4 Cl py 25 -0.935089 1 S pz
Vector 44 Occ=0.000000D+00 E= 2.713866D-01
MO Center= -1.1D+00, -3.1D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.751125 1 S s 49 -9.361674 2 C s
136 -3.199609 5 H s 23 3.160014 1 S px
50 2.315298 2 C px 6 -1.469576 1 S s
51 1.186936 2 C py 45 0.829222 2 C s
119 0.740090 4 Cl s 84 0.713992 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.797003D-01
MO Center= -9.0D-01, 5.1D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.080159 4 Cl s 22 -3.477827 1 S s
52 -3.113844 2 C pz 50 -2.420478 2 C px
24 -2.085589 1 S py 135 2.094480 5 H s
51 2.074406 2 C py 23 -1.414544 1 S px
136 -1.361976 5 H s 21 1.085418 1 S pz
Vector 46 Occ=0.000000D+00 E= 2.873577D-01
MO Center= -2.5D-01, 4.0D-01, 9.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 6.541160 3 Cl s 49 -5.611692 2 C s
52 4.240468 2 C pz 50 -3.789511 2 C px
24 -1.865098 1 S py 136 -1.834736 5 H s
25 -1.672235 1 S pz 87 1.529264 3 Cl pz
119 1.210913 4 Cl s 86 1.198684 3 Cl py
Vector 47 Occ=0.000000D+00 E= 2.992283D-01
MO Center= -2.0D-01, -1.5D-02, 2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.848820 2 C s 119 -7.274662 4 Cl s
22 -3.547060 1 S s 50 3.079074 2 C px
51 -2.596553 2 C py 84 -2.275807 3 Cl s
121 -2.080960 4 Cl py 52 1.689046 2 C pz
122 1.560895 4 Cl pz 135 1.333629 5 H s
Vector 48 Occ=0.000000D+00 E= 3.263430D-01
MO Center= 4.7D-01, 1.6D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -9.411493 3 Cl s 49 8.990601 2 C s
119 -6.569730 4 Cl s 22 6.357614 1 S s
50 4.214095 2 C px 87 -3.085973 3 Cl pz
23 1.903527 1 S px 85 1.692045 3 Cl px
120 1.365548 4 Cl px 122 1.336936 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.528969D-01
MO Center= 8.8D-02, 1.8D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.792950 2 C s 22 -11.146397 1 S s
84 -10.546475 3 Cl s 52 -4.361651 2 C pz
51 -3.896266 2 C py 87 -2.845864 3 Cl pz
23 -2.568576 1 S px 119 2.256843 4 Cl s
136 1.986004 5 H s 85 1.412098 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.807716D-01
MO Center= -4.5D-01, 5.6D-01, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.955121 2 C s 119 -17.615013 4 Cl s
51 -7.960402 2 C py 22 -6.805386 1 S s
84 -6.410730 3 Cl s 122 3.535343 4 Cl pz
120 3.097384 4 Cl px 135 -2.119241 5 H s
50 1.757039 2 C px 121 -1.706481 4 Cl py
Vector 51 Occ=0.000000D+00 E= 4.723149D-01
MO Center= -2.0D+00, -2.8D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.251846 2 C s 22 -4.180811 1 S s
84 -1.922883 3 Cl s 23 -1.888825 1 S px
21 -1.739399 1 S pz 51 -1.679025 2 C py
119 -1.668096 4 Cl s 25 1.590349 1 S pz
20 -1.578580 1 S py 24 1.307420 1 S py
Vector 52 Occ=0.000000D+00 E= 4.881565D-01
MO Center= -1.9D+00, -4.0D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.841262 1 S s 19 2.653866 1 S px
119 -1.927411 4 Cl s 20 1.583445 1 S py
50 1.423529 2 C px 136 -1.181942 5 H s
24 -1.109748 1 S py 23 -0.878009 1 S px
49 0.817217 2 C s 45 -0.783933 2 C s
Vector 53 Occ=0.000000D+00 E= 5.013558D-01
MO Center= -1.9D+00, -3.1D-01, -8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.016884 2 C s 119 -1.995915 4 Cl s
21 1.977171 1 S pz 25 -1.496740 1 S pz
20 -1.482940 1 S py 19 1.102298 1 S px
24 0.874930 1 S py 18 -0.753746 1 S pz
23 -0.631663 1 S px 51 -0.576179 2 C py
Vector 54 Occ=0.000000D+00 E= 5.408812D-01
MO Center= -5.5D-01, -1.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.757007 2 C s 119 -5.141906 4 Cl s
51 -2.004172 2 C py 50 1.242690 2 C px
122 1.129203 4 Cl pz 135 -1.122385 5 H s
84 -0.859313 3 Cl s 120 0.842993 4 Cl px
121 -0.781042 4 Cl py 52 0.683344 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.636883D-01
MO Center= -6.6D-01, -1.4D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.558728 4 Cl s 22 -2.076724 1 S s
135 1.482197 5 H s 49 -1.455744 2 C s
50 -1.098116 2 C px 52 -0.984869 2 C pz
21 0.742293 1 S pz 83 -0.733380 3 Cl pz
51 0.720976 2 C py 116 -0.678192 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.706195D-01
MO Center= -3.4D-01, -1.8D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.447695 2 C s 84 -4.255442 3 Cl s
22 -3.601172 1 S s 119 -3.536197 4 Cl s
51 -2.587387 2 C py 118 1.479419 4 Cl pz
87 -1.389149 3 Cl pz 136 0.991037 5 H s
23 -0.888954 1 S px 50 0.884792 2 C px
Vector 57 Occ=0.000000D+00 E= 5.902892D-01
MO Center= 5.8D-01, -2.5D-01, -2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.691082 2 C s 45 1.627525 2 C s
135 1.475647 5 H s 83 -1.211373 3 Cl pz
119 1.133260 4 Cl s 81 1.020321 3 Cl px
117 -0.914602 4 Cl py 22 -0.861564 1 S s
116 0.856338 4 Cl px 20 0.757881 1 S py
Vector 58 Occ=0.000000D+00 E= 6.075979D-01
MO Center= 1.8D-01, 2.0D-01, -5.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.320154 2 C s 84 -3.755712 3 Cl s
22 -2.599931 1 S s 119 -2.069343 4 Cl s
51 -1.798817 2 C py 83 -1.617127 3 Cl pz
52 -1.545478 2 C pz 136 1.307718 5 H s
135 -1.117981 5 H s 20 -1.039554 1 S py
Vector 59 Occ=0.000000D+00 E= 6.131795D-01
MO Center= -8.4D-01, -3.2D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.646714 2 C s 119 -4.767284 4 Cl s
135 -3.579380 5 H s 20 -2.527483 1 S py
51 -2.539386 2 C py 84 -2.178298 3 Cl s
136 1.968817 5 H s 22 -1.734959 1 S s
21 -1.539328 1 S pz 24 1.536466 1 S py
Vector 60 Occ=0.000000D+00 E= 6.423701D-01
MO Center= 7.5D-01, 6.0D-02, 5.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.798025 2 C s 22 -1.669650 1 S s
84 -1.580521 3 Cl s 117 -1.236396 4 Cl py
136 1.187020 5 H s 51 -0.931204 2 C py
118 -0.869164 4 Cl pz 116 -0.849870 4 Cl px
121 0.844211 4 Cl py 52 -0.779029 2 C pz
Vector 61 Occ=0.000000D+00 E= 6.462406D-01
MO Center= 6.0D-01, -1.2D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.765583 5 H s 83 1.336051 3 Cl pz
136 -1.166133 5 H s 118 -1.120745 4 Cl pz
46 -1.077500 2 C px 87 -0.942091 3 Cl pz
81 0.881113 3 Cl px 50 0.820335 2 C px
119 0.824267 4 Cl s 45 -0.719343 2 C s
Vector 62 Occ=0.000000D+00 E= 6.541223D-01
MO Center= 5.9D-01, 1.2D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.669411 4 Cl s 81 -1.366274 3 Cl px
22 -1.105295 1 S s 118 -1.098149 4 Cl pz
50 -1.058632 2 C px 45 -0.996515 2 C s
85 0.956584 3 Cl px 49 -0.901241 2 C s
84 0.849591 3 Cl s 120 -0.814665 4 Cl px
Vector 63 Occ=0.000000D+00 E= 6.551735D-01
MO Center= 7.3D-01, 4.2D-02, -2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.974376 2 C s 84 -2.270029 3 Cl s
119 -1.969832 4 Cl s 116 1.452632 4 Cl px
82 -1.250346 3 Cl py 51 -1.143757 2 C py
85 0.991369 3 Cl px 22 -0.938867 1 S s
86 0.835883 3 Cl py 50 0.808277 2 C px
Vector 64 Occ=0.000000D+00 E= 6.620195D-01
MO Center= 4.0D-01, 2.1D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.181014 2 C s 119 -3.542943 4 Cl s
84 -2.562550 3 Cl s 51 -2.521873 2 C py
22 -2.472112 1 S s 82 -1.330682 3 Cl py
135 -1.198056 5 H s 120 1.115519 4 Cl px
86 1.008688 3 Cl py 46 0.858471 2 C px
Vector 65 Occ=0.000000D+00 E= 6.642053D-01
MO Center= 3.9D-01, -1.0D-01, 3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.644336 2 C s 117 -1.581593 4 Cl py
119 -1.476065 4 Cl s 84 -1.170661 3 Cl s
22 1.160873 1 S s 116 1.052639 4 Cl px
45 0.931567 2 C s 121 0.829084 4 Cl py
135 -0.790360 5 H s 82 0.685664 3 Cl py
Vector 66 Occ=0.000000D+00 E= 6.998387D-01
MO Center= 3.9D-01, 1.4D-01, -9.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.185217 1 S s 48 1.614058 2 C pz
119 -1.456636 4 Cl s 135 -1.024532 5 H s
83 0.770721 3 Cl pz 118 0.638565 4 Cl pz
136 -0.612950 5 H s 52 -0.554232 2 C pz
82 0.537378 3 Cl py 23 0.533255 1 S px
Vector 67 Occ=0.000000D+00 E= 7.075061D-01
MO Center= 2.2D-01, -8.3D-02, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.201297 2 C s 22 -3.836534 1 S s
119 -3.048851 4 Cl s 84 -2.550116 3 Cl s
136 2.106537 5 H s 51 -1.749123 2 C py
135 -1.330218 5 H s 20 -1.264435 1 S py
24 1.001548 1 S py 25 0.841813 1 S pz
Vector 68 Occ=0.000000D+00 E= 7.400042D-01
MO Center= 4.9D-01, 8.8D-02, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.402100 3 Cl s 49 1.304760 2 C s
48 -0.888774 2 C pz 22 -0.626835 1 S s
97 -0.556974 3 Cl d 2 119 0.521183 4 Cl s
21 -0.475080 1 S pz 51 -0.447977 2 C py
117 0.433020 4 Cl py 87 -0.407347 3 Cl pz
Vector 69 Occ=0.000000D+00 E= 7.556043D-01
MO Center= 1.2D-01, 6.3D-02, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.486331 1 S s 119 -3.272767 4 Cl s
49 2.081641 2 C s 136 -1.441693 5 H s
84 -1.120938 3 Cl s 46 1.032724 2 C px
50 1.021241 2 C px 19 0.976493 1 S px
118 0.841935 4 Cl pz 6 -0.816634 1 S s
Vector 70 Occ=0.000000D+00 E= 7.633554D-01
MO Center= 3.4D-01, 1.9D-01, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.917159 3 Cl s 48 1.449394 2 C pz
119 -1.455710 4 Cl s 81 -0.821523 3 Cl px
83 0.726655 3 Cl pz 46 -0.603607 2 C px
22 -0.597884 1 S s 87 0.550266 3 Cl pz
116 0.508229 4 Cl px 118 0.454719 4 Cl pz
Vector 71 Occ=0.000000D+00 E= 7.950470D-01
MO Center= -9.3D-01, -1.2D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.622099 3 Cl s 6 2.349541 1 S s
22 -1.978980 1 S s 49 -1.851067 2 C s
50 -1.262723 2 C px 46 1.070805 2 C px
135 -1.053624 5 H s 5 -0.988521 1 S s
136 0.867775 5 H s 52 0.656782 2 C pz
Vector 72 Occ=0.000000D+00 E= 8.630874D-01
MO Center= -2.0D-01, -3.4D-02, 7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.111697 2 C s 84 -1.980592 3 Cl s
22 -1.694541 1 S s 48 -1.069953 2 C pz
83 -0.803981 3 Cl pz 21 0.746046 1 S pz
117 0.720331 4 Cl py 85 0.648509 3 Cl px
34 -0.563967 1 S d 1 25 -0.560714 1 S pz
Vector 73 Occ=0.000000D+00 E= 8.816377D-01
MO Center= -3.2D-01, 7.4D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.384111 2 C s 119 -4.828796 4 Cl s
84 -4.077342 3 Cl s 22 -2.547307 1 S s
51 -1.787358 2 C py 47 -1.710378 2 C py
46 1.381182 2 C px 87 -0.984271 3 Cl pz
120 0.953834 4 Cl px 122 0.777229 4 Cl pz
Vector 74 Occ=0.000000D+00 E= 8.913319D-01
MO Center= 2.0D-01, 3.6D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.480990 2 C s 119 -2.962182 4 Cl s
6 -1.707838 1 S s 46 -1.282593 2 C px
47 -1.234792 2 C py 84 -1.216132 3 Cl s
51 -1.103700 2 C py 22 -1.097569 1 S s
82 0.879397 3 Cl py 122 0.738561 4 Cl pz
Vector 75 Occ=0.000000D+00 E= 8.957065D-01
MO Center= 2.2D-01, 1.2D-01, 4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.005380 2 C s 84 -2.859144 3 Cl s
6 -2.191919 1 S s 119 -1.496489 4 Cl s
51 -1.336052 2 C py 46 -1.294342 2 C px
87 -0.936590 3 Cl pz 81 0.881791 3 Cl px
22 -0.846294 1 S s 50 0.738351 2 C px
Vector 76 Occ=0.000000D+00 E= 9.433517D-01
MO Center= -8.5D-01, -1.3D-01, -5.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.678829 2 C s 84 -3.263163 3 Cl s
22 -1.996567 1 S s 52 -1.444710 2 C pz
134 -1.039601 5 H s 135 0.945212 5 H s
25 0.855016 1 S pz 136 0.830747 5 H s
20 -0.793773 1 S py 24 0.792200 1 S py
Vector 77 Occ=0.000000D+00 E= 9.709645D-01
MO Center= 7.9D-02, 1.5D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.590762 4 Cl s 49 -2.506192 2 C s
22 -2.413897 1 S s 84 2.175743 3 Cl s
50 -2.104540 2 C px 46 1.605270 2 C px
6 1.569177 1 S s 45 -1.095226 2 C s
103 -0.924886 4 Cl s 23 -0.874361 1 S px
Vector 78 Occ=0.000000D+00 E= 9.894372D-01
MO Center= -4.0D-02, 2.6D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -4.589718 4 Cl s 49 4.474603 2 C s
52 1.909390 2 C pz 48 -1.842292 2 C pz
6 -1.481058 1 S s 51 -1.383256 2 C py
103 1.205551 4 Cl s 68 -1.106519 3 Cl s
120 0.927723 4 Cl px 121 -0.885077 4 Cl py
Vector 79 Occ=0.000000D+00 E= 1.019922D+00
MO Center= -1.3D+00, -1.2D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.815623 2 C s 6 -4.334811 1 S s
119 -3.864123 4 Cl s 84 -3.116315 3 Cl s
51 -2.849432 2 C py 22 -2.170417 1 S s
5 2.057384 1 S s 19 -1.660277 1 S px
134 1.269671 5 H s 122 0.872583 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.068751D+00
MO Center= -1.3D+00, -6.8D-01, -5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.613570 2 C s 84 -4.399199 3 Cl s
119 -3.282623 4 Cl s 22 -2.676287 1 S s
51 -2.434362 2 C py 6 -2.376434 1 S s
52 -1.044374 2 C pz 87 -1.019150 3 Cl pz
5 0.976924 1 S s 141 0.918626 5 H py
Vector 81 Occ=0.000000D+00 E= 1.105343D+00
MO Center= -1.0D+00, -5.0D-01, -5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.157693 2 C s 119 -5.835212 4 Cl s
51 -2.492254 2 C py 22 -1.989997 1 S s
84 -1.883091 3 Cl s 45 -1.621583 2 C s
122 1.254540 4 Cl pz 50 1.205219 2 C px
135 -1.184587 5 H s 140 -1.101457 5 H px
Vector 82 Occ=0.000000D+00 E= 1.184698D+00
MO Center= -2.3D-01, 1.9D-01, -6.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.360358 2 C s 22 -5.366095 1 S s
45 -3.756747 2 C s 6 2.395003 1 S s
23 -2.065650 1 S px 51 -1.921855 2 C py
41 1.771553 2 C s 67 1.081731 3 Cl s
47 1.043993 2 C py 119 -0.981751 4 Cl s
Vector 83 Occ=0.000000D+00 E= 1.247278D+00
MO Center= -9.7D-02, 3.2D-01, -1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.320552 2 C s 119 -1.375629 4 Cl s
47 -1.257909 2 C py 22 -0.768763 1 S s
68 -0.757070 3 Cl s 6 -0.738862 1 S s
59 0.659587 2 C d -1 62 -0.658454 2 C d 2
51 -0.625407 2 C py 82 0.509467 3 Cl py
Vector 84 Occ=0.000000D+00 E= 1.291402D+00
MO Center= -1.9D-01, 3.0D-01, 6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.105294 2 C s 119 -1.686231 4 Cl s
68 -0.869658 3 Cl s 22 -0.856775 1 S s
67 0.820518 3 Cl s 47 -0.755337 2 C py
51 -0.747105 2 C py 59 -0.693162 2 C d -1
61 0.652765 2 C d 1 48 0.547053 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.302748D+00
MO Center= 1.7D-01, 3.7D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.096089 2 C s 84 -2.320392 3 Cl s
22 -1.179489 1 S s 102 1.074304 4 Cl s
103 -1.040690 4 Cl s 45 -1.029132 2 C s
87 -0.810268 3 Cl pz 68 0.792281 3 Cl s
62 -0.751856 2 C d 2 52 -0.740239 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.328615D+00
MO Center= 2.1D-01, 1.6D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.725353 2 C s 84 -2.672546 3 Cl s
68 1.695524 3 Cl s 67 -1.534984 3 Cl s
103 -1.349995 4 Cl s 22 -1.287204 1 S s
102 1.238459 4 Cl s 119 1.105597 4 Cl s
87 -1.010339 3 Cl pz 52 -0.861200 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.433547D+00
MO Center= 5.4D-02, 1.4D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.603320 2 C s 6 -3.630033 1 S s
103 -2.933584 4 Cl s 47 -2.043781 2 C py
68 -1.740947 3 Cl s 41 -1.708925 2 C s
102 1.631372 4 Cl s 16 -1.355920 1 S px
19 -1.136998 1 S px 46 -1.085534 2 C px
Vector 88 Occ=0.000000D+00 E= 1.513536D+00
MO Center= -3.7D-01, 8.4D-02, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.420867 2 C px 103 -3.348400 4 Cl s
49 -2.336859 2 C s 119 2.254024 4 Cl s
17 1.759375 1 S py 58 -1.565925 2 C d -2
50 -1.419254 2 C px 134 1.397071 5 H s
135 1.346726 5 H s 48 1.253596 2 C pz
Vector 89 Occ=0.000000D+00 E= 1.530574D+00
MO Center= -1.8D-01, 9.5D-02, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.918297 3 Cl s 48 2.241979 2 C pz
45 -2.220229 2 C s 6 -2.175059 1 S s
46 -2.037017 2 C px 22 1.828751 1 S s
83 1.637728 3 Cl pz 67 -1.490888 3 Cl s
135 1.433289 5 H s 49 -1.395116 2 C s
Vector 90 Occ=0.000000D+00 E= 1.541580D+00
MO Center= -5.6D-01, -2.3D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.272174 4 Cl s 48 -2.704473 2 C pz
49 -2.517906 2 C s 6 -2.058288 1 S s
135 2.059098 5 H s 68 -1.828088 3 Cl s
84 1.781940 3 Cl s 134 1.718621 5 H s
141 1.425428 5 H py 17 1.262837 1 S py
Vector 91 Occ=0.000000D+00 E= 1.910481D+00
MO Center= -1.8D+00, -2.3D-01, -8.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.435284 1 S pz 17 1.400360 1 S py
15 1.273436 1 S pz 14 -1.183768 1 S py
49 1.047258 2 C s 20 -0.941461 1 S py
21 0.908707 1 S pz 119 -0.626345 4 Cl s
16 -0.592858 1 S px 25 -0.528020 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.979175D+00
MO Center= -1.8D+00, -1.6D-01, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.330526 2 C s 18 2.221770 1 S pz
17 2.010168 1 S py 119 -2.018288 4 Cl s
6 -1.854836 1 S s 134 1.750153 5 H s
84 -1.520802 3 Cl s 16 -1.422419 1 S px
15 -1.312500 1 S pz 51 -1.148857 2 C py
Vector 93 Occ=0.000000D+00 E= 2.105112D+00
MO Center= -1.7D+00, -1.7D-01, -5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.627355 1 S px 22 -2.493856 1 S s
6 2.204906 1 S s 45 -2.066408 2 C s
17 1.742696 1 S py 13 -1.576753 1 S px
46 1.551477 2 C px 50 -1.060990 2 C px
47 1.045572 2 C py 14 -0.941914 1 S py
Vector 94 Occ=0.000000D+00 E= 2.386697D+00
MO Center= -1.6D+00, -2.1D-01, -2.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.879817 1 S d 0 33 -0.639873 1 S d 0
30 0.426694 1 S d 2 119 -0.426734 4 Cl s
6 0.422931 1 S s 26 0.390024 1 S d -2
134 -0.375539 5 H s 35 -0.357513 1 S d 2
31 -0.324995 1 S d -2 84 0.306976 3 Cl s
Vector 95 Occ=0.000000D+00 E= 2.403542D+00
MO Center= -1.7D+00, -2.0D-01, -5.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.027369 1 S d -1 32 -0.961805 1 S d -1
134 0.855042 5 H s 49 -0.793063 2 C s
6 -0.774733 1 S s 84 0.553401 3 Cl s
21 0.325303 1 S pz 29 0.283894 1 S d 1
34 -0.282699 1 S d 1 119 0.282225 4 Cl s
Vector 96 Occ=0.000000D+00 E= 2.420885D+00
MO Center= -1.1D+00, -2.2D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.161817 2 C s 29 -0.694010 1 S d 1
110 0.649166 4 Cl px 113 -0.629697 4 Cl px
114 -0.574564 4 Cl py 111 0.568797 4 Cl py
84 -0.525957 3 Cl s 34 0.514629 1 S d 1
30 0.452657 1 S d 2 22 -0.397041 1 S s
Vector 97 Occ=0.000000D+00 E= 2.470889D+00
MO Center= 7.1D-01, 2.8D-02, -4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.070374 4 Cl pz 79 -0.996028 3 Cl py
112 -1.000958 4 Cl pz 76 0.935559 3 Cl py
114 0.929433 4 Cl py 111 -0.875258 4 Cl py
78 0.791108 3 Cl px 75 -0.752303 3 Cl px
118 -0.731545 4 Cl pz 82 0.632089 3 Cl py
Vector 98 Occ=0.000000D+00 E= 2.484913D+00
MO Center= 5.0D-01, 1.6D-01, -8.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.459938 3 Cl py 76 1.363388 3 Cl py
49 -0.969024 2 C s 78 -0.931757 3 Cl px
75 0.880570 3 Cl px 82 0.883108 3 Cl py
114 -0.654200 4 Cl py 111 0.614936 4 Cl py
119 0.586970 4 Cl s 136 -0.581892 5 H s
Vector 99 Occ=0.000000D+00 E= 2.501888D+00
MO Center= -5.7D-01, -1.5D-01, 8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.919449 4 Cl py 111 -0.816403 4 Cl py
6 -0.660096 1 S s 30 0.649178 1 S d 2
35 -0.626111 1 S d 2 45 0.524143 2 C s
16 -0.482679 1 S px 117 -0.459232 4 Cl py
113 0.446497 4 Cl px 110 -0.413569 4 Cl px
Vector 100 Occ=0.000000D+00 E= 2.511502D+00
MO Center= 1.1D-01, -5.2D-02, -8.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.938699 3 Cl pz 114 -0.878452 4 Cl py
77 -0.823235 3 Cl pz 111 0.783531 4 Cl py
115 0.759574 4 Cl pz 79 0.692294 3 Cl py
112 -0.685449 4 Cl pz 113 -0.633790 4 Cl px
76 -0.614374 3 Cl py 110 0.601722 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.515316D+00
MO Center= 4.8D-01, -3.1D-02, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.039553 2 C s 78 -1.163525 3 Cl px
75 1.065504 3 Cl px 113 -0.990845 4 Cl px
22 -0.939426 1 S s 110 0.891543 4 Cl px
114 0.814961 4 Cl py 119 -0.788709 4 Cl s
111 -0.729088 4 Cl py 84 -0.708137 3 Cl s
Vector 102 Occ=0.000000D+00 E= 2.573170D+00
MO Center= -6.7D-01, -1.5D-01, -8.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.428479 5 H s 46 1.329667 2 C px
17 1.141671 1 S py 31 1.007060 1 S d -2
45 -0.995540 2 C s 115 0.851791 4 Cl pz
49 0.735433 2 C s 6 0.711768 1 S s
26 -0.711838 1 S d -2 16 0.702259 1 S px
Vector 103 Occ=0.000000D+00 E= 2.584248D+00
MO Center= 7.3D-01, 7.1D-02, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.325214 2 C s 119 -0.776970 4 Cl s
84 -0.737424 3 Cl s 125 -0.529996 4 Cl d 0
50 0.504372 2 C px 90 -0.417667 3 Cl d 0
88 0.392209 3 Cl d -2 130 0.365207 4 Cl d 0
6 -0.330888 1 S s 92 -0.331137 3 Cl d 2
Vector 104 Occ=0.000000D+00 E= 2.603944D+00
MO Center= 5.4D-01, 9.4D-02, -4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.752868 2 C s 84 -1.588797 3 Cl s
80 1.373671 3 Cl pz 77 -1.061752 3 Cl pz
52 -0.991889 2 C pz 48 0.963965 2 C pz
78 -0.876488 3 Cl px 22 -0.861507 1 S s
113 0.833891 4 Cl px 68 0.796191 3 Cl s
Vector 105 Occ=0.000000D+00 E= 2.610979D+00
MO Center= 6.4D-01, -9.5D-02, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.962765 2 C s 22 -1.229224 1 S s
119 -0.778930 4 Cl s 115 -0.739718 4 Cl pz
84 -0.600437 3 Cl s 112 0.593576 4 Cl pz
123 -0.570384 4 Cl d -2 114 0.549857 4 Cl py
51 -0.545633 2 C py 80 0.530935 3 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.623179D+00
MO Center= 6.4D-01, 8.9D-02, -6.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.902312 2 C s 119 -0.675823 4 Cl s
92 0.617078 3 Cl d 2 127 -0.477933 4 Cl d 2
126 -0.430444 4 Cl d 1 97 -0.409644 3 Cl d 2
113 -0.397320 4 Cl px 91 -0.369461 3 Cl d 1
124 0.359049 4 Cl d -1 110 0.331099 4 Cl px
Vector 107 Occ=0.000000D+00 E= 2.633274D+00
MO Center= 5.0D-01, 1.6D-01, -3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.919355 2 C pz 78 -0.750910 3 Cl px
113 0.730736 4 Cl px 49 -0.723278 2 C s
119 0.670831 4 Cl s 75 0.591388 3 Cl px
110 -0.563261 4 Cl px 88 0.499460 3 Cl d -2
89 0.488662 3 Cl d -1 103 -0.475250 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.675321D+00
MO Center= 3.1D-01, -2.4D-02, 9.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.409640 4 Cl s 45 1.082496 2 C s
49 -1.066793 2 C s 134 -0.943448 5 H s
22 -0.780327 1 S s 113 0.719153 4 Cl px
6 -0.714962 1 S s 17 -0.713205 1 S py
16 -0.638721 1 S px 46 -0.636957 2 C px
Vector 109 Occ=0.000000D+00 E= 2.702723D+00
MO Center= 4.1D-01, 2.3D-02, -4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.471415 2 C s 119 -1.151117 4 Cl s
6 -0.993758 1 S s 134 0.918828 5 H s
135 -0.595887 5 H s 51 -0.480292 2 C py
45 0.474259 2 C s 127 0.461498 4 Cl d 2
89 0.445489 3 Cl d -1 16 -0.440937 1 S px
Vector 110 Occ=0.000000D+00 E= 2.733831D+00
MO Center= 6.1D-01, 4.9D-02, -1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.674578 2 C s 22 -1.213148 1 S s
115 0.778542 4 Cl pz 46 0.740238 2 C px
80 -0.663952 3 Cl pz 47 -0.635414 2 C py
6 -0.581630 1 S s 112 -0.579158 4 Cl pz
50 -0.504065 2 C px 77 0.480862 3 Cl pz
Vector 111 Occ=0.000000D+00 E= 2.757307D+00
MO Center= 6.9D-01, 9.4D-02, -9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.913183 2 C s 119 -2.196501 4 Cl s
84 -1.857202 3 Cl s 6 -1.347999 1 S s
51 -1.121351 2 C py 47 -0.893768 2 C py
46 -0.887255 2 C px 22 -0.850947 1 S s
50 0.686931 2 C px 16 -0.676381 1 S px
Vector 112 Occ=0.000000D+00 E= 2.787827D+00
MO Center= 5.1D-01, 1.2D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.409800 2 C pz 68 0.779556 3 Cl s
103 -0.669291 4 Cl s 134 -0.594263 5 H s
52 -0.583053 2 C pz 91 -0.578117 3 Cl d 1
96 0.542991 3 Cl d 1 115 0.497708 4 Cl pz
125 -0.497633 4 Cl d 0 80 0.485115 3 Cl pz
Vector 113 Occ=0.000000D+00 E= 2.808146D+00
MO Center= 5.3D-01, 8.4D-02, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.287803 2 C s 84 -1.272638 3 Cl s
134 0.928671 5 H s 83 -0.801250 3 Cl pz
6 -0.788850 1 S s 48 -0.728358 2 C pz
90 0.727905 3 Cl d 0 95 -0.654111 3 Cl d 0
68 -0.639628 3 Cl s 45 0.617339 2 C s
Vector 114 Occ=0.000000D+00 E= 2.844612D+00
MO Center= -6.8D-01, -6.0D-01, -3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.190999 5 H s 49 2.591204 2 C s
119 -2.022237 4 Cl s 6 -1.952514 1 S s
133 -1.329660 5 H s 135 -1.243462 5 H s
17 0.896433 1 S py 84 -0.862744 3 Cl s
18 0.817457 1 S pz 48 0.812072 2 C pz
Vector 115 Occ=0.000000D+00 E= 2.908297D+00
MO Center= 1.6D-01, 2.2D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.132775 2 C s 45 2.392296 2 C s
103 -1.599624 4 Cl s 47 -1.433637 2 C py
134 -1.313489 5 H s 119 -1.279733 4 Cl s
68 -1.033143 3 Cl s 22 -1.024638 1 S s
84 -0.944281 3 Cl s 46 0.939243 2 C px
Vector 116 Occ=0.000000D+00 E= 3.183957D+00
MO Center= -3.0D-01, 4.4D-01, 6.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.136047 2 C s 49 -3.003573 2 C s
6 -1.815888 1 S s 43 -1.526957 2 C py
16 -1.429209 1 S px 22 1.400970 1 S s
39 1.055436 2 C py 119 1.045472 4 Cl s
103 -0.868352 4 Cl s 42 -0.771020 2 C px
Vector 117 Occ=0.000000D+00 E= 3.334947D+00
MO Center= -5.0D-03, 5.1D-01, -4.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.664233 2 C s 42 1.646800 2 C px
49 -1.550836 2 C s 103 -1.347295 4 Cl s
68 -1.312414 3 Cl s 80 -1.160100 3 Cl pz
38 -1.093555 2 C px 115 0.921074 4 Cl pz
46 0.797680 2 C px 77 0.739333 3 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.381297D+00
MO Center= 1.5D-02, 5.2D-01, 3.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.800540 4 Cl s 44 1.672488 2 C pz
68 1.373114 3 Cl s 40 -1.121278 2 C pz
61 -1.065011 2 C d 1 80 1.032703 3 Cl pz
48 1.008696 2 C pz 113 0.987946 4 Cl px
115 0.929314 4 Cl pz 114 -0.815196 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.586949D+00
MO Center= -1.7D-01, 5.6D-01, 2.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.524733 2 C s 57 -0.997503 2 C d 2
45 -0.841627 2 C s 62 0.686701 2 C d 2
119 -0.618191 4 Cl s 22 -0.614933 1 S s
84 -0.521044 3 Cl s 47 0.501498 2 C py
51 -0.437115 2 C py 68 0.434673 3 Cl s
Vector 120 Occ=0.000000D+00 E= 3.618141D+00
MO Center= -1.6D-01, 6.7D-01, 4.9D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.723907 2 C d 0 68 -0.621720 3 Cl s
49 -0.586817 2 C s 80 -0.576786 3 Cl pz
58 -0.547017 2 C d -2 46 0.524371 2 C px
54 -0.516560 2 C d -1 57 -0.507372 2 C d 2
84 0.489985 3 Cl s 53 0.476676 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.635360D+00
MO Center= -1.4D-01, 6.3D-01, 1.4D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.095330 4 Cl s 48 -0.833229 2 C pz
59 0.721031 2 C d -1 56 0.691302 2 C d 1
55 -0.669214 2 C d 0 115 -0.624899 4 Cl pz
113 -0.568999 4 Cl px 54 -0.552791 2 C d -1
60 0.555439 2 C d 0 68 -0.475284 3 Cl s
Vector 122 Occ=0.000000D+00 E= 3.736538D+00
MO Center= -1.8D-01, 5.5D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.017632 2 C pz 54 0.755285 2 C d -1
56 0.696204 2 C d 1 59 -0.659583 2 C d -1
61 -0.603703 2 C d 1 68 0.598062 3 Cl s
103 -0.539314 4 Cl s 53 0.482821 2 C d -2
6 0.437910 1 S s 58 -0.398277 2 C d -2
Vector 123 Occ=0.000000D+00 E= 3.742178D+00
MO Center= -1.4D-01, 6.3D-01, 8.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.530616 2 C px 6 1.271131 1 S s
58 -1.074350 2 C d -2 53 0.959883 2 C d -2
49 -0.769342 2 C s 68 -0.756510 3 Cl s
84 0.714618 3 Cl s 16 0.672220 1 S px
22 -0.656253 1 S s 119 0.620496 4 Cl s
Vector 124 Occ=0.000000D+00 E= 3.949930D+00
MO Center= -1.4D+00, -1.2D+00, -9.1D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.274976 2 C s 84 -1.556566 3 Cl s
119 -0.971927 4 Cl s 139 0.954961 5 H pz
22 -0.941416 1 S s 138 -0.768269 5 H py
51 -0.754630 2 C py 142 -0.622886 5 H pz
141 0.552600 5 H py 6 -0.535711 1 S s
Vector 125 Occ=0.000000D+00 E= 4.000293D+00
MO Center= -1.4D+00, -1.2D+00, -9.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.495113 2 C s 6 1.426510 1 S s
137 -1.091068 5 H px 140 0.873556 5 H px
119 0.728111 4 Cl s 135 -0.712075 5 H s
142 -0.601148 5 H pz 139 0.540771 5 H pz
141 -0.484320 5 H py 134 -0.444294 5 H s
Vector 126 Occ=0.000000D+00 E= 4.101285D+00
MO Center= -1.3D+00, -1.1D+00, -8.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.586168 2 C s 119 -1.968086 4 Cl s
135 -1.247916 5 H s 141 -1.007583 5 H py
138 0.970816 5 H py 51 -0.937500 2 C py
84 -0.849915 3 Cl s 22 -0.828025 1 S s
142 -0.711402 5 H pz 139 0.624275 5 H pz
Vector 127 Occ=0.000000D+00 E= 8.255516D+00
MO Center= -1.8D+00, -2.6D-01, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.010436 1 S s 49 -2.640050 2 C s
3 -2.560717 1 S s 5 -1.886582 1 S s
119 1.132821 4 Cl s 6 1.116227 1 S s
84 1.036137 3 Cl s 51 0.717527 2 C py
2 0.456642 1 S s 134 0.399754 5 H s
Vector 128 Occ=0.000000D+00 E= 1.010653D+01
MO Center= 7.7D-01, 1.8D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.726922 3 Cl s 65 -2.298723 3 Cl s
67 -1.750037 3 Cl s 101 1.628222 4 Cl s
68 1.536350 3 Cl s 100 -1.371549 4 Cl s
49 -1.358667 2 C s 22 1.176397 1 S s
102 -1.059723 4 Cl s 103 1.014390 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013501D+01
MO Center= 8.4D-01, -8.6D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.735101 4 Cl s 100 -2.301314 4 Cl s
102 -1.755987 4 Cl s 66 -1.628976 3 Cl s
103 1.490565 4 Cl s 65 1.372069 3 Cl s
84 1.157886 3 Cl s 119 -1.131149 4 Cl s
67 1.024812 3 Cl s 68 -0.768591 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769083D+01
MO Center= -1.8D+00, -2.5D-01, -7.7D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.025574 1 S pz 9 -0.902899 1 S pz
11 -0.860944 1 S py 8 0.758033 1 S py
15 -0.709909 1 S pz 14 0.596072 1 S py
18 0.451980 1 S pz 17 -0.384964 1 S py
10 0.322948 1 S px 7 -0.284378 1 S px
Vector 131 Occ=0.000000D+00 E= 1.779523D+01
MO Center= -1.8D+00, -2.5D-01, -7.2D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.318266 2 C s 12 0.912818 1 S pz
11 0.867464 1 S py 9 -0.797985 1 S pz
8 -0.758464 1 S py 15 -0.664694 1 S pz
14 -0.631874 1 S py 10 -0.585795 1 S px
18 0.584870 1 S pz 17 0.572270 1 S py
Vector 132 Occ=0.000000D+00 E= 1.792768D+01
MO Center= -1.8D+00, -2.5D-01, -7.6D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.231538 1 S px 7 -1.065424 1 S px
13 -0.963693 1 S px 16 0.913468 1 S px
6 0.713623 1 S s 45 -0.714031 2 C s
11 0.658431 1 S py 22 -0.608366 1 S s
8 -0.569565 1 S py 17 0.530500 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364803D+01
MO Center= -1.7D-01, 6.7D-01, 9.9D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182146 2 C s 36 2.026271 2 C s
49 1.855425 2 C s 45 -0.901965 2 C s
22 -0.744318 1 S s 41 0.593914 2 C s
119 -0.572448 4 Cl s 84 -0.512727 3 Cl s
51 -0.413979 2 C py 23 -0.263528 1 S px
Vector 134 Occ=0.000000D+00 E= 2.613431D+01
MO Center= 8.1D-01, 3.3D-02, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.854202 3 Cl py 70 1.835270 3 Cl py
109 -1.824886 4 Cl pz 106 -1.806030 4 Cl pz
108 -1.568795 4 Cl py 105 -1.552941 4 Cl py
76 -1.302583 3 Cl py 112 1.278904 4 Cl pz
111 1.103861 4 Cl py 74 -1.053659 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.618613D+01
MO Center= 8.3D-01, -3.9D-02, 3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.528563 4 Cl py 105 2.504090 4 Cl py
73 1.999395 3 Cl py 70 1.979960 3 Cl py
111 -1.784272 4 Cl py 76 -1.410102 3 Cl py
107 1.155801 4 Cl px 104 1.144518 4 Cl px
114 0.943628 4 Cl py 110 -0.814466 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622258D+01
MO Center= 7.8D-01, 1.6D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.970144 3 Cl py 70 1.951717 3 Cl py
72 1.767850 3 Cl px 69 1.751252 3 Cl px
76 -1.394210 3 Cl py 107 -1.373214 4 Cl px
104 -1.360362 4 Cl px 75 -1.250867 3 Cl px
74 1.107572 3 Cl pz 71 1.097004 3 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.624275D+01
MO Center= 8.1D-01, 5.6D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.209515 3 Cl px 69 2.189178 3 Cl px
107 1.982849 4 Cl px 104 1.964607 4 Cl px
75 -1.564482 3 Cl px 110 -1.403508 4 Cl px
109 -1.360891 4 Cl pz 106 -1.348715 4 Cl pz
112 0.968775 4 Cl pz 78 0.831701 3 Cl px
Vector 138 Occ=0.000000D+00 E= 2.700981D+01
MO Center= 7.6D-01, 1.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.442682 3 Cl pz 74 2.447565 3 Cl pz
77 -1.847014 3 Cl pz 69 -1.624432 3 Cl px
72 -1.627654 3 Cl px 104 1.461776 4 Cl px
107 1.464440 4 Cl px 75 1.228158 3 Cl px
80 1.217598 3 Cl pz 110 -1.108781 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727120D+01
MO Center= 8.2D-01, -5.5D-02, 4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.312237 4 Cl pz 109 2.311454 4 Cl pz
71 -1.813256 3 Cl pz 74 -1.812803 3 Cl pz
112 -1.776949 4 Cl pz 104 1.522303 4 Cl px
107 1.521834 4 Cl px 77 1.390746 3 Cl pz
115 1.223200 4 Cl pz 110 -1.169896 4 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895564D+02
MO Center= -1.8D+00, -2.6D-01, -7.7D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880462 1 S s 1 -1.538751 1 S s
3 -1.364327 1 S s 4 0.909783 1 S s
49 -0.596160 2 C s 5 -0.415337 1 S s
119 0.265319 4 Cl s 6 0.252656 1 S s
84 0.237678 3 Cl s 51 0.162826 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162122D+02
MO Center= 7.6D-01, 2.3D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.739625 3 Cl s 63 -1.399067 3 Cl s
65 -1.318401 3 Cl s 66 0.899534 3 Cl s
99 0.807522 4 Cl s 98 -0.649430 4 Cl s
100 -0.612085 4 Cl s 67 -0.423357 3 Cl s
101 0.417922 4 Cl s 68 0.365027 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162385D+02
MO Center= 8.5D-01, -1.3D-01, 7.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.739913 4 Cl s 98 -1.399129 4 Cl s
100 -1.319841 4 Cl s 101 0.902088 4 Cl s
64 -0.807631 3 Cl s 63 0.649453 3 Cl s
65 0.612531 3 Cl s 102 -0.425501 4 Cl s
66 -0.418269 3 Cl s 103 0.361438 4 Cl s
center of mass
--------------
x = -0.08831172 y = 0.03588099 z = -0.17923803
moments of inertia (a.u.)
------------------
560.977372344219 -59.416970397205 -17.541057272337
-59.416970397205 1054.168061735564 90.710789106415
-17.541057272337 90.710789106415 597.609723486213
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.101253 4.002018 4.002018 -7.902784
1 0 1 0 -0.623705 -0.721537 -0.721537 0.819370
1 0 0 1 0.019940 5.473008 5.473008 -10.926077
2 2 0 0 -42.622774 -158.579574 -158.579574 274.536374
2 1 1 0 0.143461 -16.181815 -16.181815 32.507091
2 1 0 1 0.212737 -5.867705 -5.867705 11.948147
2 0 2 0 -39.308823 -33.928342 -33.928342 28.547862
2 0 1 1 1.633770 21.997420 21.997420 -42.361070
2 0 0 2 -41.934909 -146.295509 -146.295509 250.656110
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.429378 -0.481516 -0.144154 -0.015725 -0.006334 0.002062
2 C -0.323277 1.276279 0.185770 0.012820 -0.003466 0.011518
3 Cl 1.384800 0.620286 -2.921533 0.004473 -0.002498 -0.002588
4 Cl 1.647605 -0.433564 2.450147 -0.004121 0.008316 -0.008762
5 H -2.643957 -2.308325 -1.720691 0.002553 0.003982 -0.002231
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.67 |
----------------------------------------
| WALL | 0.00 | 5.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -1357.28156079 -5.3D-04 0.01258 0.00643 0.03845 0.08113 561.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.89668 0.01258
2 Stretch 1 5 1.34286 -0.00069
3 Stretch 2 3 1.90821 0.00480
4 Stretch 2 4 1.82818 -0.01221
5 Bend 1 2 3 104.00197 0.00133
6 Bend 1 2 4 108.17938 0.00577
7 Bend 2 1 5 98.16453 -0.00524
8 Bend 3 2 4 101.80219 -0.00300
9 Torsion 3 2 1 5 28.09583 -0.00260
10 Torsion 4 2 1 5 -79.58770 -0.00194
Restricting large step in mode 1 eval= 5.6D-04 step= 4.7D+00 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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 561.5
Time prior to 1st pass: 561.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2814107442 -1.60D+03 1.37D-03 1.09D-02 562.9
d= 0,ls=0.0,diis 2 -1357.2838606075 -2.45D-03 6.02D-04 6.41D-04 564.3
d= 0,ls=0.0,diis 3 -1357.2840114404 -1.51D-04 1.80D-04 3.64D-04 565.7
d= 0,ls=0.0,diis 4 -1357.2840615726 -5.01D-05 1.10D-04 6.99D-05 567.5
d= 0,ls=0.0,diis 5 -1357.2840732162 -1.16D-05 8.05D-05 5.46D-06 569.5
d= 0,ls=0.0,diis 6 -1357.2840748715 -1.66D-06 2.90D-05 1.75D-07 570.9
d= 0,ls=0.0,diis 7 -1357.2840749862 -1.15D-07 1.23D-05 3.29D-08 572.3
d= 0,ls=0.0,diis 8 -1357.2840750048 -1.86D-08 4.43D-06 6.14D-09 573.7
Total DFT energy = -1357.284075004839
One electron energy = -2377.576829953665
Coulomb energy = 860.889436072490
Exchange-Corr. energy = -88.053897593922
Nuclear repulsion energy = 247.457216470258
Numeric. integr. density = 57.999995229107
Total iterative time = 12.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024830D+02
MO Center= 7.1D-01, 3.7D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654129 3 Cl s 63 0.411414 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024805D+02
MO Center= 8.5D-01, -2.8D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972570D+01
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045596D+01
MO Center= -1.7D-01, 6.8D-01, 8.1D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564179 2 C s 37 0.464371 2 C s
49 0.029378 2 C s
Vector 5 Occ=2.000000D+00 E=-9.624762D+00
MO Center= 7.1D-01, 3.7D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616126 3 Cl s 65 0.496336 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050186 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622610D+00
MO Center= 8.5D-01, -2.8D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616084 4 Cl s 100 0.496338 4 Cl s
99 -0.327298 4 Cl s 98 -0.121983 4 Cl s
102 0.050349 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.090982D+00
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598066 1 S s 3 0.515977 1 S s
2 -0.320419 1 S s 1 -0.119725 1 S s
5 0.046357 1 S s 49 0.036380 2 C s
Vector 8 Occ=2.000000D+00 E=-7.349095D+00
MO Center= 7.1D-01, 3.6D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.076951 3 Cl pz 69 -0.575609 3 Cl px
74 0.291935 3 Cl pz 70 0.205169 3 Cl py
72 -0.156034 3 Cl px 73 0.055614 3 Cl py
77 0.040197 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346935D+00
MO Center= 8.5D-01, -2.8D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.832681 4 Cl pz 104 0.677102 4 Cl px
105 -0.617573 4 Cl py 109 0.225720 4 Cl pz
107 0.183545 4 Cl px 108 -0.167406 4 Cl py
112 0.031073 4 Cl pz 110 0.025269 4 Cl px
Vector 10 Occ=2.000000D+00 E=-7.343590D+00
MO Center= 7.1D-01, 3.7D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.945189 3 Cl px 71 0.605192 3 Cl pz
70 -0.524924 3 Cl py 72 0.256113 3 Cl px
74 0.163987 3 Cl pz 73 -0.142235 3 Cl py
75 0.034141 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.343542D+00
MO Center= 7.1D-01, 3.7D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.103390 3 Cl py 69 0.556839 3 Cl px
73 0.298978 3 Cl py 72 0.150885 3 Cl px
71 0.087397 3 Cl pz 76 0.039870 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341487D+00
MO Center= 8.5D-01, -2.8D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.915704 4 Cl px 106 -0.827175 4 Cl pz
107 0.248124 4 Cl px 109 -0.224136 4 Cl pz
105 -0.111321 4 Cl py 110 0.033109 4 Cl px
108 -0.030163 4 Cl py 112 -0.029910 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341294D+00
MO Center= 8.5D-01, -2.8D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.068121 4 Cl py 104 0.487429 4 Cl px
106 0.395835 4 Cl pz 108 0.289418 4 Cl py
107 0.132077 4 Cl px 109 0.107257 4 Cl pz
111 0.038609 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.012497D+00
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.603185 1 S py 8 0.322601 1 S py
12 0.317065 1 S pz 10 0.194476 1 S px
9 0.169578 1 S pz 7 0.104027 1 S px
14 0.047637 1 S py 15 0.025014 1 S pz
Vector 15 Occ=2.000000D+00 E=-6.009805D+00
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.670883 1 S px 7 0.359129 1 S px
12 -0.199382 1 S pz 11 -0.111616 1 S py
9 -0.106733 1 S pz 8 -0.059733 1 S py
13 0.052316 1 S px
Vector 16 Occ=2.000000D+00 E=-6.006344D+00
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.601939 1 S pz 11 -0.355065 1 S py
9 0.322513 1 S pz 8 -0.190231 1 S py
10 0.119819 1 S px 7 0.064189 1 S px
15 0.045038 1 S pz 14 -0.026519 1 S py
Vector 17 Occ=2.000000D+00 E=-7.817709D-01
MO Center= 3.7D-01, 1.4D-01, -7.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.354672 4 Cl s 67 0.346776 3 Cl s
103 0.325086 4 Cl s 68 0.317810 3 Cl s
49 -0.280246 2 C s 101 -0.241108 4 Cl s
66 -0.235722 3 Cl s 41 0.231615 2 C s
5 0.152468 1 S s 22 0.122617 1 S s
Vector 18 Occ=2.000000D+00 E=-7.132457D-01
MO Center= 7.0D-01, 8.6D-02, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441895 3 Cl s 102 -0.440172 4 Cl s
68 0.402672 3 Cl s 103 -0.401015 4 Cl s
66 -0.295955 3 Cl s 101 0.294898 4 Cl s
65 -0.147202 3 Cl s 100 0.146606 4 Cl s
64 0.074758 3 Cl s 99 -0.074476 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.483089D-01
MO Center= -1.1D+00, -2.0D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.555729 1 S s 6 0.358809 1 S s
4 -0.318626 1 S s 67 -0.201248 3 Cl s
68 -0.191366 3 Cl s 3 -0.172547 1 S s
102 -0.171719 4 Cl s 103 -0.162897 4 Cl s
66 0.133677 3 Cl s 49 -0.123819 2 C s
Vector 20 Occ=2.000000D+00 E=-4.632324D-01
MO Center= -2.0D-01, 1.3D-02, -9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.379064 2 C s 45 0.339046 2 C s
49 -0.230155 2 C s 5 -0.216114 1 S s
103 -0.216934 4 Cl s 68 -0.195197 3 Cl s
102 -0.194920 4 Cl s 67 -0.173308 3 Cl s
6 -0.164977 1 S s 80 0.138520 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.201158D-01
MO Center= -7.8D-01, -1.2D-01, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.266100 1 S py 80 -0.193765 3 Cl pz
134 -0.186026 5 H s 18 0.171311 1 S pz
6 0.155128 1 S s 42 -0.152551 2 C px
115 0.145062 4 Cl pz 14 0.144243 1 S py
5 0.126888 1 S s 71 0.126421 3 Cl pz
Vector 22 Occ=2.000000D+00 E=-2.911750D-01
MO Center= 3.9D-01, 1.1D-01, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.232268 3 Cl px 113 -0.217192 4 Cl px
44 0.199772 2 C pz 114 0.176492 4 Cl py
115 -0.168842 4 Cl pz 48 0.151635 2 C pz
69 -0.147186 3 Cl px 80 -0.144546 3 Cl pz
104 0.140635 4 Cl px 103 -0.136709 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.660290D-01
MO Center= -3.1D-01, 8.2D-02, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.270643 2 C s 16 0.261292 1 S px
6 -0.229119 1 S s 79 -0.209708 3 Cl py
114 -0.181841 4 Cl py 113 -0.166566 4 Cl px
5 -0.165391 1 S s 22 -0.149551 1 S s
13 0.140585 1 S px 80 -0.140469 3 Cl pz
Vector 24 Occ=2.000000D+00 E=-2.371314D-01
MO Center= 2.7D-01, 9.8D-03, 9.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.241577 4 Cl py 49 0.236541 2 C s
115 -0.225657 4 Cl pz 79 -0.204475 3 Cl py
80 0.176303 3 Cl pz 117 -0.153326 4 Cl py
105 0.148661 4 Cl py 6 0.146967 1 S s
78 0.145147 3 Cl px 106 0.142581 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.032000D-01
MO Center= 5.4D-01, -4.0D-03, -7.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.347644 3 Cl py 114 -0.297713 4 Cl py
82 0.244652 3 Cl py 113 -0.240414 4 Cl px
70 -0.213438 3 Cl py 117 -0.203257 4 Cl py
105 0.181984 4 Cl py 116 -0.170214 4 Cl px
76 0.161037 3 Cl py 104 0.149801 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.799640D-01
MO Center= -1.8D-01, 9.7D-02, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.368117 3 Cl px 16 0.303788 1 S px
81 0.267407 3 Cl px 113 0.235252 4 Cl px
69 -0.226779 3 Cl px 75 0.172511 3 Cl px
116 0.165817 4 Cl px 13 0.155101 1 S px
6 -0.153812 1 S s 19 0.153801 1 S px
Vector 27 Occ=2.000000D+00 E=-1.751129D-01
MO Center= 7.0D-01, 5.5D-02, -4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.384036 4 Cl pz 80 0.295323 3 Cl pz
118 0.278104 4 Cl pz 106 -0.233828 4 Cl pz
79 -0.222776 3 Cl py 83 0.208427 3 Cl pz
71 -0.179974 3 Cl pz 112 0.176704 4 Cl pz
82 -0.166537 3 Cl py 78 0.154472 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.312611D-01
MO Center= -1.2D+00, -1.8D-01, -1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.447327 1 S pz 21 0.304431 1 S pz
17 -0.237133 1 S py 15 0.216376 1 S pz
113 0.206470 4 Cl px 20 -0.167460 1 S py
116 0.164257 4 Cl px 78 -0.157087 3 Cl px
12 -0.149131 1 S pz 104 -0.125800 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.881086D-02
MO Center= -1.1D-01, 5.0D-01, 5.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.402088 2 C s 45 0.387058 2 C s
47 0.302941 2 C py 43 0.263959 2 C py
22 -0.255217 1 S s 41 0.251035 2 C s
114 -0.234123 4 Cl py 117 -0.193707 4 Cl py
79 -0.189109 3 Cl py 39 0.180709 2 C py
Vector 30 Occ=0.000000D+00 E= 1.299593D-01
MO Center= -2.4D+00, -1.9D+00, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.544992 1 S s 136 -4.048984 5 H s
49 -2.426146 2 C s 23 1.834329 1 S px
84 0.774596 3 Cl s 24 -0.753001 1 S py
25 -0.738152 1 S pz 51 0.572741 2 C py
19 -0.551336 1 S px 6 -0.454631 1 S s
Vector 31 Occ=0.000000D+00 E= 1.599923D-01
MO Center= -2.4D-01, 3.5D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.068295 2 C s 84 -3.571468 3 Cl s
119 -3.128895 4 Cl s 22 -2.586722 1 S s
51 -2.222572 2 C py 87 -1.530441 3 Cl pz
122 1.010025 4 Cl pz 23 -0.988643 1 S px
24 -0.873180 1 S py 85 0.861379 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.615965D-01
MO Center= -6.5D-01, -6.9D-01, -7.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.552661 3 Cl s 23 -2.390981 1 S px
22 -2.207372 1 S s 119 2.111283 4 Cl s
50 -1.895930 2 C px 24 -1.528542 1 S py
136 -1.516603 5 H s 87 1.281803 3 Cl pz
49 -1.134130 2 C s 85 -0.878129 3 Cl px
Vector 33 Occ=0.000000D+00 E= 1.685508D-01
MO Center= 3.3D-02, -4.8D-01, 1.7D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.182976 1 S s 49 -4.195936 2 C s
84 2.904332 3 Cl s 52 1.481294 2 C pz
136 -1.218163 5 H s 122 1.106322 4 Cl pz
51 1.053694 2 C py 87 1.001336 3 Cl pz
50 0.977797 2 C px 119 -0.910194 4 Cl s
Vector 34 Occ=0.000000D+00 E= 1.728832D-01
MO Center= -8.5D-01, 3.5D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.947468 2 C s 22 -4.200619 1 S s
119 -3.945392 4 Cl s 51 -2.122587 2 C py
136 1.232746 5 H s 122 1.191914 4 Cl pz
120 1.105005 4 Cl px 24 -1.028637 1 S py
87 0.856919 3 Cl pz 19 -0.724431 1 S px
Vector 35 Occ=0.000000D+00 E= 1.896733D-01
MO Center= -1.8D+00, -6.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.213051 1 S pz 52 -1.927594 2 C pz
119 1.744073 4 Cl s 84 -1.197768 3 Cl s
21 -0.998711 1 S pz 24 -0.829380 1 S py
87 -0.672272 3 Cl pz 121 0.673350 4 Cl py
51 0.617339 2 C py 120 -0.593221 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.048033D-01
MO Center= -4.4D-01, 4.4D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.263224 2 C s 22 -6.714497 1 S s
119 -4.814895 4 Cl s 84 -4.303181 3 Cl s
51 -3.740557 2 C py 136 3.517266 5 H s
24 2.848752 1 S py 25 1.529568 1 S pz
23 -1.357068 1 S px 50 1.339966 2 C px
Vector 37 Occ=0.000000D+00 E= 2.179457D-01
MO Center= 8.7D-01, -1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.906024 2 C s 22 -2.571242 1 S s
119 -2.087516 4 Cl s 84 -1.781595 3 Cl s
51 -1.693317 2 C py 23 -1.363061 1 S px
120 1.224957 4 Cl px 85 1.184667 3 Cl px
45 -0.592191 2 C s 81 -0.516983 3 Cl px
Vector 38 Occ=0.000000D+00 E= 2.274511D-01
MO Center= 5.4D-01, -3.6D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.010038 1 S s 121 -1.789955 4 Cl py
136 -1.708379 5 H s 117 0.875255 4 Cl py
119 0.780210 4 Cl s 51 0.693989 2 C py
50 0.608719 2 C px 24 -0.563382 1 S py
25 -0.495769 1 S pz 122 -0.465438 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.354639D-01
MO Center= -6.7D-01, 3.8D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.929965 2 C s 119 -3.086643 4 Cl s
136 -2.928329 5 H s 51 -2.133403 2 C py
87 -1.712500 3 Cl pz 24 -1.688148 1 S py
23 -1.458907 1 S px 84 -1.415184 3 Cl s
50 1.147961 2 C px 122 1.141858 4 Cl pz
Vector 40 Occ=0.000000D+00 E= 2.424860D-01
MO Center= 2.2D-01, 3.4D-01, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.907575 1 S s 49 -4.053572 2 C s
136 -2.737585 5 H s 51 2.212800 2 C py
119 2.196987 4 Cl s 86 -2.103749 3 Cl py
25 -1.303810 1 S pz 120 -1.017400 4 Cl px
52 -0.934799 2 C pz 24 -0.816403 1 S py
Vector 41 Occ=0.000000D+00 E= 2.526043D-01
MO Center= -2.5D-01, 5.4D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.696184 2 C s 84 -6.566750 3 Cl s
119 -5.192246 4 Cl s 22 -4.765657 1 S s
51 -4.033812 2 C py 136 3.925889 5 H s
50 2.949017 2 C px 52 -2.359144 2 C pz
24 2.181391 1 S py 122 1.853177 4 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.545294D-01
MO Center= 7.9D-01, 2.2D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.570351 1 S s 85 -1.972297 3 Cl px
50 1.488452 2 C px 49 -1.410923 2 C s
120 1.367089 4 Cl px 25 1.173316 1 S pz
122 -1.083934 4 Cl pz 87 -0.907399 3 Cl pz
51 0.812439 2 C py 84 -0.757111 3 Cl s
Vector 43 Occ=0.000000D+00 E= 2.594648D-01
MO Center= 4.2D-01, 1.0D+00, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.874107 1 S s 49 -3.826186 2 C s
50 3.083512 2 C px 52 2.536272 2 C pz
119 -1.681806 4 Cl s 84 1.635241 3 Cl s
51 1.609211 2 C py 136 -1.494942 5 H s
121 -1.118812 4 Cl py 120 -0.953617 4 Cl px
Vector 44 Occ=0.000000D+00 E= 2.714710D-01
MO Center= -1.1D+00, -3.9D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.545251 1 S s 49 -10.206097 2 C s
23 3.199890 1 S px 136 -3.167867 5 H s
119 1.727145 4 Cl s 50 1.695553 2 C px
51 1.578954 2 C py 6 -1.474078 1 S s
45 0.891661 2 C s 87 0.822242 3 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.786135D-01
MO Center= -9.4D-01, 5.4D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.637704 1 S s 119 -3.276497 4 Cl s
49 -3.237025 2 C s 52 2.926906 2 C pz
24 2.191644 1 S py 135 -2.180302 5 H s
50 1.916958 2 C px 23 1.906232 1 S px
51 -1.874217 2 C py 136 1.338576 5 H s
Vector 46 Occ=0.000000D+00 E= 2.892069D-01
MO Center= -2.6D-01, 2.9D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 5.655635 3 Cl s 52 4.470307 2 C pz
49 -2.884079 2 C s 50 -2.695292 2 C px
25 -1.665460 1 S pz 24 -1.603736 1 S py
136 -1.593181 5 H s 87 1.303896 3 Cl pz
86 1.194937 3 Cl py 120 1.075748 4 Cl px
Vector 47 Occ=0.000000D+00 E= 2.972635D-01
MO Center= -3.3D-01, 1.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.406058 2 C s 119 -7.302852 4 Cl s
50 4.354896 2 C px 84 -3.807787 3 Cl s
51 -2.681263 2 C py 22 -2.072412 1 S s
121 -2.007503 4 Cl py 122 1.592144 4 Cl pz
24 1.521563 1 S py 19 -1.419753 1 S px
Vector 48 Occ=0.000000D+00 E= 3.261134D-01
MO Center= 4.1D-01, 2.0D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 9.127479 3 Cl s 22 -7.637684 1 S s
49 -6.721158 2 C s 119 5.653377 4 Cl s
50 -4.048939 2 C px 87 2.967290 3 Cl pz
23 -2.211667 1 S px 85 -1.712271 3 Cl px
120 -1.204466 4 Cl px 68 -1.165213 3 Cl s
Vector 49 Occ=0.000000D+00 E= 3.476702D-01
MO Center= 2.3D-01, 9.3D-02, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.687358 2 C s 84 -9.602796 3 Cl s
22 -9.245290 1 S s 52 -4.215326 2 C pz
119 3.978363 4 Cl s 87 -2.772701 3 Cl pz
51 -2.722678 2 C py 23 -2.204193 1 S px
136 1.495615 5 H s 103 -1.330721 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.807722D-01
MO Center= -6.1D-01, 6.6D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 33.730290 2 C s 119 -16.813217 4 Cl s
84 -8.721141 3 Cl s 51 -8.535178 2 C py
22 -8.306551 1 S s 122 3.413452 4 Cl pz
120 2.854264 4 Cl px 135 -2.035846 5 H s
87 -1.749363 3 Cl pz 121 -1.726613 4 Cl py
Vector 51 Occ=0.000000D+00 E= 4.732271D-01
MO Center= -1.9D+00, -2.1D-01, 6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.513499 2 C s 22 -4.407886 1 S s
119 -2.425225 4 Cl s 84 -2.131582 3 Cl s
51 -2.022128 2 C py 23 -1.940747 1 S px
20 -1.754698 1 S py 21 -1.677913 1 S pz
24 1.433901 1 S py 25 1.429376 1 S pz
Vector 52 Occ=0.000000D+00 E= 4.913909D-01
MO Center= -1.8D+00, -3.2D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.589480 1 S s 19 2.550393 1 S px
119 -1.876633 4 Cl s 20 1.594757 1 S py
50 1.454864 2 C px 49 1.322076 2 C s
24 -1.117071 1 S py 136 -1.052263 5 H s
23 -0.860434 1 S px 45 -0.767625 2 C s
Vector 53 Occ=0.000000D+00 E= 4.998881D-01
MO Center= -1.8D+00, -2.4D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.392389 2 C s 21 2.073090 1 S pz
119 -1.856348 4 Cl s 25 -1.512388 1 S pz
20 -1.277848 1 S py 19 1.214398 1 S px
18 -0.774251 1 S pz 24 0.762095 1 S py
23 -0.722345 1 S px 51 -0.625985 2 C py
Vector 54 Occ=0.000000D+00 E= 5.443552D-01
MO Center= -6.0D-01, -8.4D-02, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.976167 2 C s 119 -5.830936 4 Cl s
51 -2.626440 2 C py 84 -1.823084 3 Cl s
135 -1.444656 5 H s 22 -1.318925 1 S s
50 1.302480 2 C px 122 1.226645 4 Cl pz
20 -0.941877 1 S py 120 0.875601 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.655331D-01
MO Center= -9.8D-02, -1.2D-01, 7.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.163544 2 C s 119 -3.540903 4 Cl s
84 -2.929045 3 Cl s 51 -2.007078 2 C py
135 -1.475520 5 H s 87 -1.304576 3 Cl pz
50 1.103659 2 C px 118 1.056405 4 Cl pz
21 -1.009930 1 S pz 83 0.950515 3 Cl pz
Vector 56 Occ=0.000000D+00 E= 5.703369D-01
MO Center= -8.4D-01, -1.7D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.187831 2 C s 22 -4.354688 1 S s
84 -3.868868 3 Cl s 51 -1.797782 2 C py
52 -1.626150 2 C pz 119 -1.194685 4 Cl s
23 -1.074778 1 S px 136 1.045683 5 H s
118 1.038906 4 Cl pz 87 -0.884086 3 Cl pz
Vector 57 Occ=0.000000D+00 E= 5.908084D-01
MO Center= 5.0D-01, -2.4D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.970491 2 C s 45 -1.634952 2 C s
135 -1.270296 5 H s 83 1.160850 3 Cl pz
84 -1.148486 3 Cl s 117 0.968249 4 Cl py
81 -0.916204 3 Cl px 119 -0.894012 4 Cl s
22 0.812274 1 S s 116 -0.780686 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.050943D-01
MO Center= 3.6D-01, 2.6D-01, -5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.222735 2 C s 84 -3.072249 3 Cl s
22 -1.843187 1 S s 83 -1.629722 3 Cl pz
52 -1.530884 2 C pz 51 -1.161785 2 C py
119 -1.063503 4 Cl s 122 0.902075 4 Cl pz
136 0.866369 5 H s 118 -0.831810 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.179419D-01
MO Center= -9.2D-01, -3.7D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.084691 2 C s 119 -5.034706 4 Cl s
135 -3.803291 5 H s 84 -3.013199 3 Cl s
51 -2.856244 2 C py 20 -2.835137 1 S py
22 -2.139996 1 S s 136 2.114333 5 H s
24 1.696168 1 S py 21 -1.473006 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.450918D-01
MO Center= 4.9D-01, 8.6D-02, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.553338 2 C s 22 -1.833038 1 S s
84 -1.309386 3 Cl s 46 -1.209211 2 C px
118 -1.200812 4 Cl pz 50 0.981694 2 C px
136 0.865456 5 H s 45 -0.860546 2 C s
122 0.769927 4 Cl pz 52 -0.745926 2 C pz
Vector 61 Occ=0.000000D+00 E= 6.471740D-01
MO Center= 6.1D-01, -3.8D-02, -5.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.929837 5 H s 49 -1.674501 2 C s
136 -1.536463 5 H s 22 1.256604 1 S s
81 1.254138 3 Cl px 83 1.192321 3 Cl pz
119 1.072758 4 Cl s 20 1.024777 1 S py
51 1.018280 2 C py 85 -0.908961 3 Cl px
Vector 62 Occ=0.000000D+00 E= 6.527318D-01
MO Center= 5.1D-01, 6.9D-02, -5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.948956 2 C s 119 -3.588940 4 Cl s
84 -3.389641 3 Cl s 51 -1.853596 2 C py
82 -1.545139 3 Cl py 50 1.282928 2 C px
136 1.093030 5 H s 45 1.072363 2 C s
86 1.022155 3 Cl py 116 0.884644 4 Cl px
Vector 63 Occ=0.000000D+00 E= 6.559761D-01
MO Center= 7.9D-01, -3.9D-02, 9.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.417117 4 Cl px 81 1.369428 3 Cl px
85 -1.211207 3 Cl px 120 1.196752 4 Cl px
118 1.028710 4 Cl pz 22 0.899908 1 S s
49 -0.821686 2 C s 122 -0.746570 4 Cl pz
135 -0.610566 5 H s 25 0.594534 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.602742D-01
MO Center= 3.3D-01, 1.4D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.238656 2 C s 119 -2.695733 4 Cl s
22 -2.643091 1 S s 51 -2.257654 2 C py
84 -2.196721 3 Cl s 135 -1.147777 5 H s
82 -1.053393 3 Cl py 45 -1.022817 2 C s
46 1.024394 2 C px 120 1.014217 4 Cl px
Vector 65 Occ=0.000000D+00 E= 6.630921D-01
MO Center= 5.0D-01, -1.0D-01, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.650532 4 Cl py 82 -1.123860 3 Cl py
22 -1.094320 1 S s 121 -1.030495 4 Cl py
86 0.962843 3 Cl py 84 0.830863 3 Cl s
116 -0.783456 4 Cl px 52 0.776284 2 C pz
114 -0.634250 4 Cl py 48 -0.622452 2 C pz
Vector 66 Occ=0.000000D+00 E= 7.003095D-01
MO Center= 3.4D-01, 1.4D-01, -8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.658633 1 S s 48 1.504227 2 C pz
119 -1.375218 4 Cl s 135 -0.981170 5 H s
83 0.757542 3 Cl pz 52 -0.634950 2 C pz
118 0.608483 4 Cl pz 49 0.572223 2 C s
23 0.452453 1 S px 21 -0.431406 1 S pz
Vector 67 Occ=0.000000D+00 E= 7.066857D-01
MO Center= 2.1D-01, -5.1D-02, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.301908 2 C s 22 -4.042526 1 S s
119 -2.362945 4 Cl s 84 -2.098914 3 Cl s
136 2.002839 5 H s 51 -1.442461 2 C py
20 -1.110659 1 S py 135 -1.047317 5 H s
24 0.908564 1 S py 6 0.818962 1 S s
Vector 68 Occ=0.000000D+00 E= 7.400444D-01
MO Center= 5.4D-01, 4.7D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.945873 2 C s 84 -1.563760 3 Cl s
48 -0.758376 2 C pz 51 -0.611795 2 C py
97 -0.522291 3 Cl d 2 22 -0.512205 1 S s
21 -0.483647 1 S pz 117 0.450861 4 Cl py
83 -0.432048 3 Cl pz 129 -0.422106 4 Cl d -1
Vector 69 Occ=0.000000D+00 E= 7.565056D-01
MO Center= 8.8D-02, 8.1D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.592498 1 S s 119 -3.265651 4 Cl s
49 2.099288 2 C s 136 -1.346318 5 H s
84 -1.313022 3 Cl s 46 1.032521 2 C px
50 1.000396 2 C px 19 0.973092 1 S px
118 0.889986 4 Cl pz 6 -0.799709 1 S s
Vector 70 Occ=0.000000D+00 E= 7.653596D-01
MO Center= 3.1D-01, 2.0D-01, 5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.477968 3 Cl s 48 1.615179 2 C pz
119 -1.308330 4 Cl s 83 0.858286 3 Cl pz
81 -0.793206 3 Cl px 87 0.653669 3 Cl pz
22 -0.639390 1 S s 49 -0.627027 2 C s
118 0.546120 4 Cl pz 116 0.514282 4 Cl px
Vector 71 Occ=0.000000D+00 E= 7.991966D-01
MO Center= -9.3D-01, -8.8D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.398900 3 Cl s 6 2.325167 1 S s
49 -2.208085 2 C s 22 -1.846153 1 S s
50 -1.345627 2 C px 46 1.183918 2 C px
5 -0.974487 1 S s 119 0.876481 4 Cl s
135 -0.873450 5 H s 51 0.841001 2 C py
Vector 72 Occ=0.000000D+00 E= 8.680686D-01
MO Center= -1.9D-01, -4.8D-02, 9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.269115 2 C s 84 -1.844597 3 Cl s
22 -1.364356 1 S s 48 -0.931020 2 C pz
21 0.773500 1 S pz 83 -0.721183 3 Cl pz
117 0.696714 4 Cl py 85 0.645581 3 Cl px
116 0.648514 4 Cl px 25 -0.639099 1 S pz
Vector 73 Occ=0.000000D+00 E= 8.823747D-01
MO Center= -2.4D-01, 6.3D-01, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.952424 2 C s 119 -4.142408 4 Cl s
84 -3.886202 3 Cl s 22 -2.073861 1 S s
46 1.585662 2 C px 51 -1.524082 2 C py
47 -1.453420 2 C py 87 -0.886245 3 Cl pz
120 0.848112 4 Cl px 24 -0.682667 1 S py
Vector 74 Occ=0.000000D+00 E= 8.903123D-01
MO Center= -1.9D-01, 4.7D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.054409 2 C s 119 -4.449763 4 Cl s
84 -3.429613 3 Cl s 6 -2.809229 1 S s
51 -2.079595 2 C py 47 -1.684913 2 C py
22 -1.661859 1 S s 46 -1.504834 2 C px
87 -1.058309 3 Cl pz 50 1.047826 2 C px
Vector 75 Occ=0.000000D+00 E= 8.927674D-01
MO Center= 5.1D-01, 7.8D-02, -4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.951523 3 Cl s 49 1.786346 2 C s
6 -1.065832 1 S s 48 -0.809194 2 C pz
81 0.792301 3 Cl px 116 -0.713990 4 Cl px
87 -0.622584 3 Cl pz 46 -0.572352 2 C px
119 0.539872 4 Cl s 51 -0.515323 2 C py
Vector 76 Occ=0.000000D+00 E= 9.459546D-01
MO Center= -7.6D-01, -4.5D-02, -5.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.112454 2 C s 84 -3.051683 3 Cl s
22 -1.533262 1 S s 52 -1.328844 2 C pz
134 -1.032271 5 H s 24 0.841508 1 S py
135 0.819867 5 H s 20 -0.815169 1 S py
68 0.802908 3 Cl s 25 0.780690 1 S pz
Vector 77 Occ=0.000000D+00 E= 9.681364D-01
MO Center= 1.7D-01, 1.5D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.557064 4 Cl s 49 -3.559561 2 C s
22 -2.146965 1 S s 50 -2.091311 2 C px
6 1.871578 1 S s 84 1.851763 3 Cl s
46 1.653080 2 C px 103 -1.201887 4 Cl s
45 -1.169740 2 C s 51 1.130312 2 C py
Vector 78 Occ=0.000000D+00 E= 9.883267D-01
MO Center= -1.9D-01, 2.4D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.719066 2 C s 119 -2.662763 4 Cl s
48 -1.733132 2 C pz 52 1.637736 2 C pz
84 1.394840 3 Cl s 68 -1.167337 3 Cl s
22 -1.069258 1 S s 51 -0.870949 2 C py
103 0.850561 4 Cl s 121 -0.733063 4 Cl py
Vector 79 Occ=0.000000D+00 E= 1.024256D+00
MO Center= -1.4D+00, -1.4D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.430278 2 C s 6 -4.515677 1 S s
119 -4.382334 4 Cl s 51 -3.040442 2 C py
84 -3.023728 3 Cl s 22 -2.369721 1 S s
5 2.073755 1 S s 19 -1.693971 1 S px
134 1.113258 5 H s 122 0.883898 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.068326D+00
MO Center= -1.3D+00, -6.6D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.523635 2 C s 84 -4.578008 3 Cl s
119 -3.099702 4 Cl s 6 -2.461233 1 S s
22 -2.472863 1 S s 51 -2.376460 2 C py
52 -1.232245 2 C pz 5 1.008987 1 S s
87 -1.005492 3 Cl pz 19 -0.839879 1 S px
Vector 81 Occ=0.000000D+00 E= 1.106579D+00
MO Center= -9.8D-01, -5.0D-01, -4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.241007 2 C s 119 -5.475387 4 Cl s
51 -2.515328 2 C py 84 -2.451049 3 Cl s
22 -2.044755 1 S s 45 -1.544514 2 C s
50 1.248565 2 C px 122 1.193261 4 Cl pz
135 -1.112511 5 H s 140 -1.089256 5 H px
Vector 82 Occ=0.000000D+00 E= 1.186375D+00
MO Center= -2.5D-01, 2.2D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.838580 2 C s 22 -5.842044 1 S s
45 -4.100374 2 C s 6 2.458541 1 S s
51 -2.240243 2 C py 23 -2.226721 1 S px
41 1.850112 2 C s 119 -1.455130 4 Cl s
84 -1.179914 3 Cl s 47 1.077125 2 C py
Vector 83 Occ=0.000000D+00 E= 1.254039D+00
MO Center= -7.6D-02, 3.4D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.257650 2 C s 119 -1.856335 4 Cl s
47 -1.277339 2 C py 22 -1.114967 1 S s
68 -0.919273 3 Cl s 51 -0.858214 2 C py
62 -0.697064 2 C d 2 59 0.648663 2 C d -1
67 0.645904 3 Cl s 6 -0.604257 1 S s
Vector 84 Occ=0.000000D+00 E= 1.292824D+00
MO Center= -1.4D-01, 4.0D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.630818 2 C s 84 -2.051961 3 Cl s
22 -1.538634 1 S s 51 -0.998856 2 C py
119 -0.849728 4 Cl s 62 -0.806609 2 C d 2
45 -0.762582 2 C s 103 -0.714740 4 Cl s
61 0.683461 2 C d 1 52 -0.651539 2 C pz
Vector 85 Occ=0.000000D+00 E= 1.302811D+00
MO Center= 1.3D-01, 2.9D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.828349 3 Cl s 119 -1.457928 4 Cl s
68 -1.314508 3 Cl s 102 -1.125132 4 Cl s
67 1.110402 3 Cl s 103 1.075964 4 Cl s
87 0.833208 3 Cl pz 60 -0.773376 2 C d 0
83 -0.614198 3 Cl pz 52 0.597230 2 C pz
Vector 86 Occ=0.000000D+00 E= 1.319899D+00
MO Center= 1.9D-01, 2.2D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.751363 2 C s 84 -2.527729 3 Cl s
68 1.600268 3 Cl s 67 -1.452045 3 Cl s
22 -1.151415 1 S s 103 -1.126546 4 Cl s
102 1.028804 4 Cl s 87 -0.940646 3 Cl pz
119 0.889023 4 Cl s 52 -0.796223 2 C pz
Vector 87 Occ=0.000000D+00 E= 1.437758D+00
MO Center= 5.0D-02, 1.4D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.640293 2 C s 6 -3.782200 1 S s
103 -2.737699 4 Cl s 47 -2.099159 2 C py
68 -1.917286 3 Cl s 41 -1.703491 2 C s
102 1.569317 4 Cl s 16 -1.498407 1 S px
46 -1.245834 2 C px 49 1.249461 2 C s
Vector 88 Occ=0.000000D+00 E= 1.510826D+00
MO Center= -6.5D-01, -2.0D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.069105 2 C s 46 2.983865 2 C px
103 -2.629513 4 Cl s 119 2.450814 4 Cl s
17 2.116895 1 S py 135 1.821369 5 H s
134 1.715823 5 H s 141 1.560270 5 H py
58 -1.404571 2 C d -2 84 1.342961 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.532566D+00
MO Center= 5.9D-02, 4.2D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.427831 3 Cl s 48 2.724059 2 C pz
46 -2.281171 2 C px 45 -1.914527 2 C s
83 1.792536 3 Cl pz 6 -1.755538 1 S s
22 1.624627 1 S s 67 -1.625449 3 Cl s
84 -1.403840 3 Cl s 61 -1.228826 2 C d 1
Vector 90 Occ=0.000000D+00 E= 1.541095D+00
MO Center= -4.8D-01, -2.9D-01, 2.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.750082 4 Cl s 49 -2.885180 2 C s
6 -2.357872 1 S s 48 -2.285274 2 C pz
135 2.045905 5 H s 22 1.844613 1 S s
45 -1.624339 2 C s 134 1.578594 5 H s
84 1.561427 3 Cl s 141 1.493889 5 H py
Vector 91 Occ=0.000000D+00 E= 1.913273D+00
MO Center= -1.8D+00, -1.8D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.636777 1 S pz 15 -1.423238 1 S pz
17 -1.245636 1 S py 14 1.051174 1 S py
21 -1.029385 1 S pz 49 -0.852913 2 C s
20 0.845448 1 S py 25 0.576440 1 S pz
48 -0.555256 2 C pz 119 0.493240 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.982364D+00
MO Center= -1.8D+00, -1.1D-01, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.744195 2 C s 119 -2.220919 4 Cl s
17 2.171885 1 S py 6 -1.965035 1 S s
18 1.898561 1 S pz 84 -1.764328 3 Cl s
134 1.709544 5 H s 16 -1.597192 1 S px
51 -1.239385 2 C py 14 -1.222517 1 S py
Vector 93 Occ=0.000000D+00 E= 2.106531D+00
MO Center= -1.7D+00, -1.4D-01, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.642467 1 S px 22 -2.525089 1 S s
6 2.217995 1 S s 45 -2.180874 2 C s
17 1.852972 1 S py 46 1.569541 2 C px
13 -1.559601 1 S px 50 -1.076992 2 C px
47 1.060043 2 C py 14 -0.971923 1 S py
Vector 94 Occ=0.000000D+00 E= 2.391262D+00
MO Center= -1.6D+00, -1.7D-01, -7.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.888163 1 S d 0 33 -0.667741 1 S d 0
119 -0.632200 4 Cl s 49 0.467433 2 C s
30 0.460382 1 S d 2 6 0.450332 1 S s
134 -0.407692 5 H s 35 -0.399157 1 S d 2
26 0.355160 1 S d -2 31 -0.308899 1 S d -2
Vector 95 Occ=0.000000D+00 E= 2.406079D+00
MO Center= -1.7D+00, -1.5D-01, -9.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.153353 2 C s 27 -1.043491 1 S d -1
32 0.970565 1 S d -1 134 -0.870268 5 H s
6 0.826645 1 S s 84 -0.693421 3 Cl s
119 -0.381701 4 Cl s 45 -0.323536 2 C s
51 -0.312182 2 C py 21 -0.307867 1 S pz
Vector 96 Occ=0.000000D+00 E= 2.424343D+00
MO Center= -1.1D+00, -1.9D-01, 1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.974366 2 C s 29 -0.756607 1 S d 1
110 0.638677 4 Cl px 113 -0.613327 4 Cl px
34 0.577326 1 S d 1 114 -0.500339 4 Cl py
111 0.491388 4 Cl py 84 -0.484535 3 Cl s
116 0.382942 4 Cl px 30 0.376704 1 S d 2
Vector 97 Occ=0.000000D+00 E= 2.469265D+00
MO Center= 7.1D-01, 3.6D-02, -9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.105571 3 Cl py 115 1.097200 4 Cl pz
76 1.038911 3 Cl py 112 -1.024182 4 Cl pz
114 0.852482 4 Cl py 111 -0.807426 4 Cl py
118 -0.742767 4 Cl pz 78 0.703670 3 Cl px
82 0.700057 3 Cl py 75 -0.672642 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.486841D+00
MO Center= 5.9D-01, 1.6D-01, -6.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.272806 3 Cl py 76 -1.185510 3 Cl py
49 1.105982 2 C s 78 1.007580 3 Cl px
75 -0.938240 3 Cl px 114 0.802502 4 Cl py
82 -0.749981 3 Cl py 111 -0.749543 4 Cl py
119 -0.617439 4 Cl s 113 0.579475 4 Cl px
Vector 99 Occ=0.000000D+00 E= 2.500784D+00
MO Center= -9.8D-01, -1.1D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.147113 2 C s 30 -0.700897 1 S d 2
22 -0.693197 1 S s 35 0.681374 1 S d 2
79 0.670685 3 Cl py 76 -0.621026 3 Cl py
6 0.585714 1 S s 45 -0.531017 2 C s
16 0.485861 1 S px 135 -0.477246 5 H s
Vector 100 Occ=0.000000D+00 E= 2.506485D+00
MO Center= 4.4D-01, -7.7D-02, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.375134 4 Cl py 111 -1.234187 4 Cl py
80 -0.971208 3 Cl pz 77 0.858649 3 Cl pz
117 -0.752764 4 Cl py 115 -0.605765 4 Cl pz
112 0.531002 4 Cl pz 83 0.511454 3 Cl pz
113 0.512958 4 Cl px 110 -0.495287 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.515893D+00
MO Center= 4.7D-01, -3.3D-02, -9.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.856943 2 C s 113 -1.061749 4 Cl px
78 -1.049512 3 Cl px 75 0.965504 3 Cl px
110 0.965649 4 Cl px 22 -0.945900 1 S s
79 0.769816 3 Cl py 84 -0.762848 3 Cl s
76 -0.703682 3 Cl py 115 0.629820 4 Cl pz
Vector 102 Occ=0.000000D+00 E= 2.572295D+00
MO Center= -3.8D-01, -1.7D-01, 4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.430902 5 H s 46 1.175364 2 C px
17 1.110051 1 S py 115 0.904480 4 Cl pz
31 0.882034 1 S d -2 49 0.882297 2 C s
45 -0.862640 2 C s 112 -0.751520 4 Cl pz
16 0.581069 1 S px 26 -0.580091 1 S d -2
Vector 103 Occ=0.000000D+00 E= 2.588663D+00
MO Center= 5.0D-01, 1.6D-01, -6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.772939 4 Cl s 49 0.711188 2 C s
88 0.580554 3 Cl d -2 50 0.527611 2 C px
45 0.519681 2 C s 78 0.517915 3 Cl px
134 -0.477356 5 H s 31 -0.474846 1 S d -2
125 -0.451555 4 Cl d 0 46 -0.444301 2 C px
Vector 104 Occ=0.000000D+00 E= 2.601799D+00
MO Center= 4.9D-01, 2.6D-02, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.592504 3 Cl s 49 1.473962 2 C s
80 1.271174 3 Cl pz 52 -1.008432 2 C pz
48 0.999801 2 C pz 77 -0.962426 3 Cl pz
113 0.952415 4 Cl px 78 -0.926132 3 Cl px
68 0.781228 3 Cl s 110 -0.760260 4 Cl px
Vector 105 Occ=0.000000D+00 E= 2.614701D+00
MO Center= 6.1D-01, -1.4D-01, 4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.003800 2 C s 22 -1.268920 1 S s
84 -0.698319 3 Cl s 119 -0.680273 4 Cl s
115 -0.647641 4 Cl pz 80 0.626667 3 Cl pz
51 -0.541019 2 C py 77 -0.538414 3 Cl pz
112 0.526791 4 Cl pz 114 0.511644 4 Cl py
Vector 106 Occ=0.000000D+00 E= 2.622754D+00
MO Center= 5.6D-01, 9.2D-02, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.074494 2 C s 119 -0.766965 4 Cl s
92 0.606200 3 Cl d 2 113 -0.458187 4 Cl px
126 -0.454218 4 Cl d 1 127 -0.448296 4 Cl d 2
84 -0.425269 3 Cl s 135 -0.418546 5 H s
97 -0.403986 3 Cl d 2 91 -0.386035 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.631034D+00
MO Center= 5.4D-01, 1.6D-01, -4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.804389 2 C pz 49 -0.759726 2 C s
78 -0.620883 3 Cl px 113 0.593375 4 Cl px
88 0.508841 3 Cl d -2 89 0.495260 3 Cl d -1
119 0.493109 4 Cl s 75 0.484341 3 Cl px
110 -0.458467 4 Cl px 115 0.402717 4 Cl pz
Vector 108 Occ=0.000000D+00 E= 2.682074D+00
MO Center= 2.4D-01, -1.6D-02, 7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.196786 2 C s 119 1.193421 4 Cl s
134 -0.963011 5 H s 49 -0.882873 2 C s
17 -0.845030 1 S py 6 -0.822731 1 S s
46 -0.773386 2 C px 22 -0.755549 1 S s
16 -0.724912 1 S px 113 0.684838 4 Cl px
Vector 109 Occ=0.000000D+00 E= 2.709074D+00
MO Center= 4.1D-01, 3.0D-02, -2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.575685 2 C s 119 -1.165937 4 Cl s
6 -1.001736 1 S s 134 0.686299 5 H s
46 -0.547078 2 C px 127 0.526481 4 Cl d 2
51 -0.518258 2 C py 45 0.504046 2 C s
135 -0.503693 5 H s 16 -0.486907 1 S px
Vector 110 Occ=0.000000D+00 E= 2.741907D+00
MO Center= 5.3D-01, -1.1D-02, -7.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.010338 2 C s 22 -1.463680 1 S s
6 -1.079269 1 S s 47 -0.859032 2 C py
115 0.672667 4 Cl pz 84 -0.642837 3 Cl s
134 0.617421 5 H s 80 -0.611982 3 Cl pz
119 -0.603688 4 Cl s 51 -0.591852 2 C py
Vector 111 Occ=0.000000D+00 E= 2.754341D+00
MO Center= 6.5D-01, 1.5D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.663070 2 C s 119 -2.243401 4 Cl s
84 -2.000830 3 Cl s 6 -1.243846 1 S s
51 -1.122471 2 C py 46 -1.044536 2 C px
50 0.806510 2 C px 134 0.748795 5 H s
47 -0.676379 2 C py 16 -0.592022 1 S px
Vector 112 Occ=0.000000D+00 E= 2.785096D+00
MO Center= 6.0D-01, 1.1D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.188863 2 C pz 52 -0.644762 2 C pz
49 0.634015 2 C s 103 -0.630358 4 Cl s
68 0.599407 3 Cl s 84 -0.597382 3 Cl s
125 -0.573025 4 Cl d 0 115 0.547916 4 Cl pz
80 0.479478 3 Cl pz 91 -0.463389 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805168D+00
MO Center= 5.5D-01, 1.5D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.133827 2 C pz 84 0.822763 3 Cl s
68 0.806627 3 Cl s 83 0.763170 3 Cl pz
90 -0.683135 3 Cl d 0 95 0.634454 3 Cl d 0
103 -0.635360 4 Cl s 119 -0.629208 4 Cl s
134 -0.599688 5 H s 118 0.499892 4 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.845421D+00
MO Center= -6.5D-01, -6.0D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.879978 5 H s 49 2.759852 2 C s
6 -1.982317 1 S s 119 -1.847714 4 Cl s
133 -1.268565 5 H s 135 -1.235472 5 H s
45 1.126263 2 C s 84 -1.123929 3 Cl s
47 -0.849089 2 C py 17 0.716948 1 S py
Vector 115 Occ=0.000000D+00 E= 2.915345D+00
MO Center= -1.2D-02, 1.4D-01, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.951290 2 C s 45 2.362288 2 C s
134 -1.931760 5 H s 103 -1.391612 4 Cl s
47 -1.343570 2 C py 68 -1.287975 3 Cl s
22 -1.196220 1 S s 17 -1.036574 1 S py
119 -0.989168 4 Cl s 46 0.896219 2 C px
Vector 116 Occ=0.000000D+00 E= 3.185711D+00
MO Center= -2.7D-01, 4.8D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.570972 2 C s 45 -3.214519 2 C s
6 1.765534 1 S s 22 -1.571928 1 S s
43 1.564033 2 C py 16 1.423365 1 S px
119 -1.173705 4 Cl s 39 -1.075316 2 C py
42 0.787730 2 C px 84 -0.772108 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.337038D+00
MO Center= -2.0D-02, 5.1D-01, -2.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.677137 2 C px 45 1.458363 2 C s
49 -1.366565 2 C s 68 -1.317710 3 Cl s
103 -1.263056 4 Cl s 80 -1.156126 3 Cl pz
38 -1.110571 2 C px 115 0.875711 4 Cl pz
46 0.789608 2 C px 6 0.724632 1 S s
Vector 118 Occ=0.000000D+00 E= 3.382565D+00
MO Center= 2.4D-02, 5.2D-01, 3.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.679670 4 Cl s 44 1.664316 2 C pz
68 1.445347 3 Cl s 40 -1.120609 2 C pz
80 1.094871 3 Cl pz 61 -1.047148 2 C d 1
48 1.006520 2 C pz 113 0.916079 4 Cl px
115 0.886508 4 Cl pz 114 -0.806761 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.585684D+00
MO Center= -1.8D-01, 5.6D-01, 1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.438468 2 C s 57 -1.043714 2 C d 2
45 -0.763482 2 C s 62 0.727354 2 C d 2
22 -0.590032 1 S s 119 -0.533528 4 Cl s
84 -0.511078 3 Cl s 47 0.473407 2 C py
51 -0.418053 2 C py 68 0.410111 3 Cl s
Vector 120 Occ=0.000000D+00 E= 3.624297D+00
MO Center= -1.5D-01, 6.6D-01, 2.1D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.770243 2 C s 68 0.765231 3 Cl s
55 -0.680653 2 C d 0 80 0.672123 3 Cl pz
84 -0.610944 3 Cl s 58 0.600505 2 C d -2
54 0.595870 2 C d -1 46 -0.575883 2 C px
53 -0.528269 2 C d -2 59 -0.503185 2 C d -1
Vector 121 Occ=0.000000D+00 E= 3.637053D+00
MO Center= -1.3D-01, 6.3D-01, 1.3D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.012339 4 Cl s 48 -0.749938 2 C pz
56 0.729930 2 C d 1 55 -0.699158 2 C d 0
59 0.630048 2 C d -1 115 -0.614633 4 Cl pz
60 0.576309 2 C d 0 113 -0.519986 4 Cl px
54 -0.443068 2 C d -1 68 -0.416160 3 Cl s
Vector 122 Occ=0.000000D+00 E= 3.736784D+00
MO Center= -1.3D-01, 6.5D-01, 8.1D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.214626 2 C px 6 1.004876 1 S s
68 -0.884251 3 Cl s 58 -0.786279 2 C d -2
84 0.703074 3 Cl s 56 -0.694908 2 C d 1
53 0.677009 2 C d -2 48 -0.648221 2 C pz
60 0.638758 2 C d 0 61 0.622054 2 C d 1
Vector 123 Occ=0.000000D+00 E= 3.740848D+00
MO Center= -2.0D-01, 5.8D-01, 3.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.944990 2 C px 48 0.934982 2 C pz
6 0.895845 1 S s 103 -0.893399 4 Cl s
53 0.809917 2 C d -2 58 -0.807790 2 C d -2
54 0.709195 2 C d -1 59 -0.686164 2 C d -1
119 0.597172 4 Cl s 56 0.407052 2 C d 1
Vector 124 Occ=0.000000D+00 E= 3.951571D+00
MO Center= -1.4D+00, -1.3D+00, -8.5D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.905422 2 C s 84 -1.549712 3 Cl s
139 1.035196 5 H pz 22 -0.836912 1 S s
119 -0.687905 4 Cl s 138 -0.686482 5 H py
142 -0.689132 5 H pz 51 -0.650814 2 C py
141 0.478995 5 H py 6 -0.435258 1 S s
Vector 125 Occ=0.000000D+00 E= 3.996485D+00
MO Center= -1.3D+00, -1.2D+00, -8.4D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.786357 2 C s 6 -1.513068 1 S s
137 1.097136 5 H px 140 -0.873602 5 H px
119 -0.755410 4 Cl s 135 0.743264 5 H s
141 0.596088 5 H py 84 -0.520357 3 Cl s
142 0.506012 5 H pz 16 -0.487936 1 S px
Vector 126 Occ=0.000000D+00 E= 4.098202D+00
MO Center= -1.3D+00, -1.2D+00, -8.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.064106 2 C s 119 -1.932568 4 Cl s
135 -1.208189 5 H s 84 -1.151104 3 Cl s
22 -1.045909 1 S s 51 -1.043640 2 C py
141 -1.033355 5 H py 138 0.988069 5 H py
142 -0.631507 5 H pz 139 0.564222 5 H pz
Vector 127 Occ=0.000000D+00 E= 8.256009D+00
MO Center= -1.8D+00, -2.2D-01, -1.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.010395 1 S s 49 -2.748451 2 C s
3 -2.560662 1 S s 5 -1.882665 1 S s
119 1.147040 4 Cl s 6 1.097929 1 S s
84 1.084372 3 Cl s 51 0.743074 2 C py
2 0.456617 1 S s 19 0.372953 1 S px
Vector 128 Occ=0.000000D+00 E= 1.011280D+01
MO Center= 7.3D-01, 2.9D-01, -1.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.001410 3 Cl s 65 -2.528811 3 Cl s
67 -1.928071 3 Cl s 68 1.685798 3 Cl s
49 -1.480345 2 C s 22 1.149011 1 S s
101 1.045841 4 Cl s 100 -0.879981 4 Cl s
45 -0.709067 2 C s 103 0.706516 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013128D+01
MO Center= 8.4D-01, -2.1D-01, 1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.005827 4 Cl s 100 -2.530159 4 Cl s
102 -1.929369 4 Cl s 103 1.645415 4 Cl s
84 1.059584 3 Cl s 66 -1.043179 3 Cl s
49 -1.030607 2 C s 119 -0.984496 4 Cl s
22 0.905239 1 S s 65 0.879602 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769251D+01
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.118521 1 S pz 9 -0.984538 1 S pz
15 -0.775317 1 S pz 11 -0.766435 1 S py
8 0.674682 1 S py 14 0.531413 1 S py
18 0.497251 1 S pz 17 -0.345089 1 S py
21 -0.286694 1 S pz 10 0.244403 1 S px
Vector 131 Occ=0.000000D+00 E= 1.779246D+01
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.427371 2 C s 11 0.941680 1 S py
8 -0.823401 1 S py 12 0.787334 1 S pz
9 -0.688339 1 S pz 14 -0.686395 1 S py
10 -0.649677 1 S px 17 0.616221 1 S py
119 -0.610804 4 Cl s 15 -0.573679 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.792892D+01
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.217898 1 S px 7 -1.053375 1 S px
13 -0.955622 1 S px 16 0.921144 1 S px
45 -0.761556 2 C s 6 0.726924 1 S s
11 0.675735 1 S py 22 -0.615535 1 S s
8 -0.584406 1 S py 17 0.564627 1 S py
Vector 133 Occ=0.000000D+00 E= 2.364947D+01
MO Center= -1.7D-01, 6.8D-01, 8.1D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182347 2 C s 36 2.026452 2 C s
49 1.897456 2 C s 45 -0.898691 2 C s
22 -0.766430 1 S s 41 0.593041 2 C s
119 -0.566546 4 Cl s 84 -0.532752 3 Cl s
51 -0.420519 2 C py 23 -0.267892 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612867D+01
MO Center= 7.9D-01, 1.8D-02, -1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.887498 4 Cl pz 106 -1.867917 4 Cl pz
73 1.824052 3 Cl py 70 1.805359 3 Cl py
108 -1.517709 4 Cl py 105 -1.502243 4 Cl py
112 1.322969 4 Cl pz 76 -1.280996 3 Cl py
111 1.067028 4 Cl py 74 -1.033871 3 Cl pz
Vector 135 Occ=0.000000D+00 E= 2.619195D+01
MO Center= 8.2D-01, -1.2D-01, 5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.586281 4 Cl py 105 2.561315 4 Cl py
111 -1.825410 4 Cl py 73 1.696291 3 Cl py
70 1.679901 3 Cl py 107 1.495331 4 Cl px
104 1.480793 4 Cl px 76 -1.196826 3 Cl py
110 -1.054234 4 Cl px 114 0.966530 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.622168D+01
MO Center= 7.4D-01, 2.4D-01, -9.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.147437 3 Cl py 70 2.127360 3 Cl py
72 1.884005 3 Cl px 69 1.866316 3 Cl px
76 -1.519709 3 Cl py 75 -1.332911 3 Cl px
74 1.155096 3 Cl pz 71 1.144175 3 Cl pz
107 -1.115243 4 Cl px 104 -1.104788 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.624352D+01
MO Center= 7.9D-01, 4.4D-02, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.084507 3 Cl px 69 2.065369 3 Cl px
107 1.972193 4 Cl px 104 1.954024 4 Cl px
75 -1.476270 3 Cl px 110 -1.396071 4 Cl px
109 -1.355076 4 Cl pz 106 -1.342856 4 Cl pz
73 -0.996440 3 Cl py 70 -0.987329 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701175D+01
MO Center= 7.6D-01, 1.1D-01, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.172271 3 Cl pz 74 2.176376 3 Cl pz
77 -1.645696 3 Cl pz 104 1.598939 4 Cl px
107 1.601963 4 Cl px 69 -1.575245 3 Cl px
72 -1.578276 3 Cl px 106 1.295720 4 Cl pz
109 1.298129 4 Cl pz 110 -1.211206 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.726264D+01
MO Center= 7.8D-01, -2.6D-03, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -2.157203 4 Cl pz 109 -2.156914 4 Cl pz
71 2.135531 3 Cl pz 74 2.135230 3 Cl pz
112 1.653129 4 Cl pz 77 -1.636211 3 Cl pz
104 -1.272348 4 Cl px 107 -1.272200 4 Cl px
115 -1.117672 4 Cl pz 45 -1.106511 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895562D+02
MO Center= -1.8D+00, -2.1D-01, -1.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880472 1 S s 1 -1.538753 1 S s
3 -1.364367 1 S s 4 0.909810 1 S s
49 -0.618129 2 C s 5 -0.414508 1 S s
119 0.267271 4 Cl s 6 0.249650 1 S s
84 0.248924 3 Cl s 51 0.168192 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162184D+02
MO Center= 7.1D-01, 3.6D-01, -1.5D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.906136 3 Cl s 63 -1.532930 3 Cl s
65 -1.444951 3 Cl s 66 0.986305 3 Cl s
67 -0.463865 3 Cl s 68 0.395455 3 Cl s
49 -0.279388 2 C s 22 0.212357 1 S s
99 0.212939 4 Cl s 84 -0.189395 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162352D+02
MO Center= 8.5D-01, -2.7D-01, 1.3D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.906297 4 Cl s 98 -1.532965 4 Cl s
100 -1.445772 4 Cl s 101 0.987838 4 Cl s
102 -0.466573 4 Cl s 103 0.400217 4 Cl s
49 -0.294616 2 C s 22 0.260102 1 S s
64 -0.212955 3 Cl s 84 0.207605 3 Cl s
center of mass
--------------
x = -0.10332453 y = 0.05362018 z = -0.20666016
moments of inertia (a.u.)
------------------
569.134901876755 -47.831430595984 -23.332092922983
-47.831430595984 1041.030526206610 105.851996191466
-23.332092922983 105.851996191466 585.669786110415
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.067807 4.384211 4.384211 -8.700615
1 0 1 0 -0.641790 -1.226613 -1.226613 1.811436
1 0 0 1 -0.013814 6.210060 6.210060 -12.433934
2 2 0 0 -42.421007 -154.398581 -154.398581 266.376155
2 1 1 0 0.263812 -13.191796 -13.191796 26.647404
2 1 0 1 0.022610 -7.476785 -7.476785 14.976179
2 0 2 0 -39.157927 -35.116929 -35.116929 31.075932
2 0 1 1 1.624508 25.841361 25.841361 -50.058214
2 0 0 2 -42.159091 -147.451451 -147.451451 252.743812
Line search:
step= 1.00 grad=-3.1D-03 hess= 5.5D-04 energy= -1357.284075 mode=downhill
new step= 2.78 predicted energy= -1357.285821
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 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.75714591 -0.14383426 -0.18512870
2 C 6.0000 -0.17833862 0.69977392 0.04834250
3 Cl 17.0000 0.68451029 0.43693490 -1.57392605
4 Cl 17.0000 0.80538414 -0.36552930 1.29425920
5 H 1.0000 -1.33467165 -1.32947876 -0.72152115
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 249.0319545979
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.8092513399 3.3669468158 -15.3972263237
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 574.0
Time prior to 1st pass: 574.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2774205858 -1.61D+03 2.56D-03 3.27D-02 575.4
d= 0,ls=0.0,diis 2 -1357.2846656664 -7.25D-03 1.01D-03 2.10D-03 576.7
d= 0,ls=0.0,diis 3 -1357.2850572503 -3.92D-04 3.12D-04 1.47D-03 578.0
d= 0,ls=0.0,diis 4 -1357.2852532103 -1.96D-04 1.66D-04 2.04D-04 579.4
d= 0,ls=0.0,diis 5 -1357.2852864936 -3.33D-05 1.06D-04 1.49D-05 580.7
d= 0,ls=0.0,diis 6 -1357.2852904534 -3.96D-06 3.52D-05 3.88D-07 582.0
d= 0,ls=0.0,diis 7 -1357.2852906516 -1.98D-07 1.40D-05 7.37D-08 583.4
d= 0,ls=0.0,diis 8 -1357.2852906860 -3.44D-08 5.28D-06 1.49D-08 584.7
Total DFT energy = -1357.285290685952
One electron energy = -2380.733265239153
Coulomb energy = 862.478537567388
Exchange-Corr. energy = -88.062517612108
Nuclear repulsion energy = 249.031954597921
Numeric. integr. density = 58.000005262959
Total iterative time = 10.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024851D+02
MO Center= 6.8D-01, 4.4D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024766D+02
MO Center= 8.1D-01, -3.7D-01, 1.3D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972645D+01
MO Center= -1.8D+00, -1.4D-01, -1.9D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045335D+01
MO Center= -1.8D-01, 7.0D-01, 4.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564180 2 C s 37 0.464352 2 C s
49 0.030579 2 C s
Vector 5 Occ=2.000000D+00 E=-9.627118D+00
MO Center= 6.8D-01, 4.4D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616094 3 Cl s 65 0.496337 3 Cl s
64 -0.327298 3 Cl s 63 -0.121983 3 Cl s
67 0.050312 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.618287D+00
MO Center= 8.0D-01, -3.7D-01, 1.3D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616098 4 Cl s 100 0.496357 4 Cl s
99 -0.327304 4 Cl s 98 -0.121985 4 Cl s
102 0.050271 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091968D+00
MO Center= -1.8D+00, -1.4D-01, -1.9D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598050 1 S s 3 0.515965 1 S s
2 -0.320414 1 S s 1 -0.119723 1 S s
5 0.046373 1 S s 49 0.037592 2 C s
Vector 8 Occ=2.000000D+00 E=-7.351516D+00
MO Center= 6.8D-01, 4.4D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.096332 3 Cl pz 69 -0.551106 3 Cl px
74 0.297189 3 Cl pz 70 0.165937 3 Cl py
72 -0.149393 3 Cl px 73 0.044979 3 Cl py
77 0.040943 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.345956D+00
MO Center= 6.8D-01, 4.4D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.813839 3 Cl py 69 0.779474 3 Cl px
71 0.515000 3 Cl pz 73 -0.220521 3 Cl py
72 0.211210 3 Cl px 74 0.139548 3 Cl pz
76 -0.029436 3 Cl py 75 0.028168 3 Cl px
Vector 10 Occ=2.000000D+00 E=-7.345784D+00
MO Center= 6.8D-01, 4.4D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.919370 3 Cl py 69 0.789633 3 Cl px
71 0.257755 3 Cl pz 73 0.249115 3 Cl py
72 0.213964 3 Cl px 74 0.069839 3 Cl pz
76 0.033213 3 Cl py 75 0.028478 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.342526D+00
MO Center= 8.1D-01, -3.7D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.826224 4 Cl pz 105 -0.682232 4 Cl py
104 0.620642 4 Cl px 109 0.223968 4 Cl pz
108 -0.184932 4 Cl py 107 0.168240 4 Cl px
112 0.030824 4 Cl pz 111 -0.025473 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.337202D+00
MO Center= 8.1D-01, -3.7D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.860734 4 Cl px 106 -0.854803 4 Cl pz
105 -0.252198 4 Cl py 107 0.233229 4 Cl px
109 -0.231622 4 Cl pz 108 -0.068336 4 Cl py
110 0.031104 4 Cl px 112 -0.030900 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.337057D+00
MO Center= 8.1D-01, -3.7D-01, 1.3D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.002770 4 Cl py 104 0.639263 4 Cl px
106 0.347826 4 Cl pz 108 0.271712 4 Cl py
107 0.173219 4 Cl px 109 0.094250 4 Cl pz
111 0.036240 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013571D+00
MO Center= -1.8D+00, -1.4D-01, -1.9D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.632016 1 S py 8 0.338005 1 S py
12 0.253010 1 S pz 10 0.196736 1 S px
9 0.135309 1 S pz 7 0.105252 1 S px
14 0.050013 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010720D+00
MO Center= -1.8D+00, -1.4D-01, -1.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.679809 1 S px 7 0.363918 1 S px
11 -0.168122 1 S py 12 -0.109028 1 S pz
8 -0.089964 1 S py 9 -0.058360 1 S pz
13 0.053003 1 S px
Vector 16 Occ=2.000000D+00 E=-6.007324D+00
MO Center= -1.8D+00, -1.4D-01, -1.9D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.653275 1 S pz 9 0.350016 1 S pz
11 -0.273115 1 S py 8 -0.146329 1 S py
15 0.048896 1 S pz 10 0.037235 1 S px
Vector 17 Occ=2.000000D+00 E=-7.828148D-01
MO Center= 2.6D-01, 2.1D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.389925 3 Cl s 68 0.357477 3 Cl s
49 -0.315390 2 C s 102 0.284942 4 Cl s
66 -0.264920 3 Cl s 103 0.263925 4 Cl s
41 0.235822 2 C s 101 -0.194389 4 Cl s
5 0.180314 1 S s 22 0.132329 1 S s
Vector 18 Occ=2.000000D+00 E=-7.118226D-01
MO Center= 6.8D-01, -6.5D-03, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.484483 4 Cl s 103 0.440447 4 Cl s
67 -0.391264 3 Cl s 68 -0.354446 3 Cl s
101 -0.324674 4 Cl s 66 0.261572 3 Cl s
100 -0.161463 4 Cl s 65 0.130024 3 Cl s
99 0.082022 4 Cl s 64 -0.066036 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.525600D-01
MO Center= -9.9D-01, -1.3D-01, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.539853 1 S s 6 0.346534 1 S s
4 -0.309750 1 S s 67 -0.219352 3 Cl s
68 -0.210370 3 Cl s 102 -0.203386 4 Cl s
103 -0.192696 4 Cl s 3 -0.167650 1 S s
66 0.145947 3 Cl s 101 0.135352 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.623141D-01
MO Center= -3.3D-01, 9.2D-03, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.372082 2 C s 45 0.330930 2 C s
49 -0.250362 2 C s 5 -0.234328 1 S s
68 -0.202376 3 Cl s 103 -0.185875 4 Cl s
6 -0.182353 1 S s 67 -0.179785 3 Cl s
102 -0.169938 4 Cl s 80 0.147797 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.227191D-01
MO Center= -7.3D-01, -8.4D-02, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.286932 1 S py 80 -0.201368 3 Cl pz
134 -0.181167 5 H s 42 -0.160124 2 C px
14 0.154692 1 S py 6 0.144420 1 S s
115 0.144044 4 Cl pz 71 0.131738 3 Cl pz
18 0.128727 1 S pz 5 0.121792 1 S s
Vector 22 Occ=2.000000D+00 E=-2.934055D-01
MO Center= 3.6D-01, 1.2D-01, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.236334 3 Cl px 113 -0.210147 4 Cl px
44 0.200661 2 C pz 114 0.165722 4 Cl py
115 -0.160853 4 Cl pz 80 -0.157807 3 Cl pz
48 0.153116 2 C pz 69 -0.150417 3 Cl px
104 0.135074 4 Cl px 103 -0.134370 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.666184D-01
MO Center= -3.5D-01, 1.5D-01, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.299613 2 C s 16 0.271612 1 S px
6 -0.229745 1 S s 79 -0.215937 3 Cl py
114 -0.174540 4 Cl py 5 -0.163279 1 S s
22 -0.162891 1 S s 13 0.146453 1 S px
78 -0.143537 3 Cl px 80 -0.140538 3 Cl pz
Vector 24 Occ=2.000000D+00 E=-2.306373D-01
MO Center= 2.5D-01, 5.0D-02, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.261984 3 Cl py 49 -0.237331 2 C s
115 0.213192 4 Cl pz 114 0.188865 4 Cl py
82 0.171425 3 Cl py 70 -0.162789 3 Cl py
80 -0.162944 3 Cl pz 78 -0.152997 3 Cl px
6 -0.150741 1 S s 113 -0.149736 4 Cl px
Vector 25 Occ=2.000000D+00 E=-2.046085D-01
MO Center= 4.9D-01, -4.6D-02, 2.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.343208 4 Cl py 79 -0.294517 3 Cl py
117 0.231295 4 Cl py 105 -0.210330 4 Cl py
82 -0.207939 3 Cl py 113 0.200682 4 Cl px
70 0.180792 3 Cl py 111 0.157964 4 Cl py
78 -0.146951 3 Cl px 116 0.144794 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.790076D-01
MO Center= -1.6D-01, 3.2D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.309796 3 Cl px 113 0.308411 4 Cl px
16 0.302944 1 S px 81 0.224240 3 Cl px
116 0.219656 4 Cl px 69 -0.190758 3 Cl px
104 -0.189915 4 Cl px 6 -0.158752 1 S s
13 0.157228 1 S px 19 0.153133 1 S px
Vector 27 Occ=2.000000D+00 E=-1.766092D-01
MO Center= 6.7D-01, 1.9D-02, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.401260 4 Cl pz 118 0.287805 4 Cl pz
80 0.261963 3 Cl pz 106 -0.245486 4 Cl pz
79 -0.224907 3 Cl py 83 0.185121 3 Cl pz
112 0.185354 4 Cl pz 78 0.175959 3 Cl px
82 -0.167065 3 Cl py 71 -0.159379 3 Cl pz
Vector 28 Occ=2.000000D+00 E=-1.268179D-01
MO Center= -1.2D+00, -1.2D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.487292 1 S pz 21 0.337842 1 S pz
15 0.234737 1 S pz 113 0.206665 4 Cl px
78 -0.194107 3 Cl px 17 -0.191367 1 S py
116 0.163642 4 Cl px 12 -0.161633 1 S pz
81 -0.151128 3 Cl px 20 -0.135343 1 S py
Vector 29 Occ=2.000000D+00 E=-8.269752D-02
MO Center= -5.9D-02, 5.2D-01, 2.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.384210 2 C s 49 0.362200 2 C s
47 0.302291 2 C py 43 0.264764 2 C py
22 -0.251374 1 S s 41 0.247520 2 C s
114 -0.231567 4 Cl py 79 -0.202435 3 Cl py
117 -0.189409 4 Cl py 39 0.180622 2 C py
Vector 30 Occ=0.000000D+00 E= 1.301491D-01
MO Center= -2.4D+00, -1.9D+00, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.476767 1 S s 136 -3.877369 5 H s
49 -2.375535 2 C s 23 1.891578 1 S px
24 -0.865621 1 S py 19 -0.583033 1 S px
51 0.579699 2 C py 6 -0.466745 1 S s
84 0.456851 3 Cl s 25 -0.451651 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.601958D-01
MO Center= 4.1D-01, 1.7D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.550306 2 C s 84 -3.914559 3 Cl s
119 -3.426322 4 Cl s 51 -2.115416 2 C py
87 -1.765691 3 Cl pz 22 -1.575165 1 S s
122 1.233021 4 Cl pz 85 0.947821 3 Cl px
50 0.938669 2 C px 120 0.908383 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.621922D-01
MO Center= -1.1D+00, -6.4D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.062482 1 S s 23 2.719142 1 S px
84 -1.921522 3 Cl s 24 1.732493 1 S py
50 1.717565 2 C px 136 1.692110 5 H s
49 -1.501724 2 C s 119 -1.179936 4 Cl s
87 -0.970329 3 Cl pz 85 0.722963 3 Cl px
Vector 33 Occ=0.000000D+00 E= 1.696742D-01
MO Center= -1.4D+00, 2.2D-01, 8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.460137 2 C s 22 -6.306162 1 S s
84 -3.558668 3 Cl s 51 -2.389700 2 C py
119 -1.853252 4 Cl s 136 1.460908 5 H s
52 -1.223751 2 C pz 50 -1.152259 2 C px
24 -0.992441 1 S py 19 -0.858445 1 S px
Vector 34 Occ=0.000000D+00 E= 1.712258D-01
MO Center= 3.8D-01, -5.8D-02, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.586355 4 Cl s 49 3.384781 2 C s
22 -1.618303 1 S s 122 1.516587 4 Cl pz
51 -1.347322 2 C py 87 1.255545 3 Cl pz
52 1.220005 2 C pz 120 1.217356 4 Cl px
84 0.954024 3 Cl s 121 -0.896372 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.895010D-01
MO Center= -1.8D+00, -5.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.136042 1 S pz 52 -1.966766 2 C pz
119 1.451953 4 Cl s 84 -1.438956 3 Cl s
24 -1.005604 1 S py 21 -0.976761 1 S pz
87 -0.845436 3 Cl pz 121 0.648323 4 Cl py
51 0.599693 2 C py 85 0.542706 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.048924D-01
MO Center= -4.1D-01, 4.9D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.067029 2 C s 22 -6.716638 1 S s
84 -4.563622 3 Cl s 119 -4.252409 4 Cl s
51 -3.643949 2 C py 136 3.490963 5 H s
24 3.087373 1 S py 25 1.431168 1 S pz
87 -1.344103 3 Cl pz 23 -1.329455 1 S px
Vector 37 Occ=0.000000D+00 E= 2.181790D-01
MO Center= 8.3D-01, -1.6D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.284571 2 C s 22 -2.492496 1 S s
119 -2.097130 4 Cl s 84 -1.980010 3 Cl s
51 -1.751817 2 C py 23 -1.396235 1 S px
120 1.238295 4 Cl px 85 1.228219 3 Cl px
45 -0.606856 2 C s 50 -0.533156 2 C px
Vector 38 Occ=0.000000D+00 E= 2.297388D-01
MO Center= 6.2D-01, -5.6D-02, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.541616 4 Cl py 86 -1.017588 3 Cl py
84 0.764007 3 Cl s 117 -0.763424 4 Cl py
122 0.593176 4 Cl pz 136 0.580949 5 H s
119 -0.518643 4 Cl s 22 -0.486808 1 S s
82 0.469339 3 Cl py 49 -0.437326 2 C s
Vector 39 Occ=0.000000D+00 E= 2.343712D-01
MO Center= -5.6D-01, -1.2D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.645095 2 C s 136 -3.925106 5 H s
22 2.376207 1 S s 24 -1.934214 1 S py
119 -1.423408 4 Cl s 87 -1.299392 3 Cl pz
50 1.164044 2 C px 45 -1.127163 2 C s
122 1.041502 4 Cl pz 84 -1.006889 3 Cl s
Vector 40 Occ=0.000000D+00 E= 2.464648D-01
MO Center= 7.2D-02, 5.8D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.076668 2 C s 22 -4.779287 1 S s
119 -4.080569 4 Cl s 51 -3.652865 2 C py
86 1.821721 3 Cl py 136 1.728301 5 H s
84 -1.431755 3 Cl s 120 1.324468 4 Cl px
87 -1.271300 3 Cl pz 23 -1.057172 1 S px
Vector 41 Occ=0.000000D+00 E= 2.512525D-01
MO Center= 2.6D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.844636 2 C s 22 -7.147770 1 S s
84 -5.780270 3 Cl s 51 -3.929126 2 C py
136 3.516130 5 H s 52 -3.093188 2 C pz
119 -2.908159 4 Cl s 122 2.374116 4 Cl pz
24 1.889564 1 S py 85 1.658511 3 Cl px
Vector 42 Occ=0.000000D+00 E= 2.560622D-01
MO Center= 7.8D-01, 3.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -3.154134 3 Cl s 49 3.084746 2 C s
52 -2.020256 2 C pz 120 1.565279 4 Cl px
25 1.549734 1 S pz 85 -1.402395 3 Cl px
87 -1.131297 3 Cl pz 50 0.984636 2 C px
136 0.939132 5 H s 22 -0.818111 1 S s
Vector 43 Occ=0.000000D+00 E= 2.584533D-01
MO Center= -5.0D-02, 1.2D+00, 9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.152953 2 C px 119 -4.322077 4 Cl s
84 -4.121253 3 Cl s 49 3.697567 2 C s
22 3.164431 1 S s 51 -1.498209 2 C py
24 1.453659 1 S py 136 0.774098 5 H s
19 0.727580 1 S px 122 0.662194 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.713359D-01
MO Center= -1.1D+00, -5.4D-01, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.829711 2 C s 22 -9.470644 1 S s
136 3.547767 5 H s 119 -3.509010 4 Cl s
23 -2.812965 1 S px 51 -2.642978 2 C py
6 1.416342 1 S s 135 -1.336469 5 H s
52 1.231522 2 C pz 20 -1.029850 1 S py
Vector 45 Occ=0.000000D+00 E= 2.785899D-01
MO Center= -1.0D+00, 4.6D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -8.044378 2 C s 22 7.482115 1 S s
23 3.022423 1 S px 135 -2.213317 5 H s
24 2.173271 1 S py 52 1.635990 2 C pz
20 -1.296821 1 S py 84 1.274392 3 Cl s
50 1.121138 2 C px 119 -1.091457 4 Cl s
Vector 46 Occ=0.000000D+00 E= 2.883786D-01
MO Center= -1.2D-01, 3.4D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.913717 2 C pz 119 -3.732645 4 Cl s
84 3.248230 3 Cl s 121 -1.696047 4 Cl py
25 -1.348178 1 S pz 86 1.219450 3 Cl py
48 -1.074862 2 C pz 85 -1.046771 3 Cl px
51 -0.977025 2 C py 120 0.969854 4 Cl px
Vector 47 Occ=0.000000D+00 E= 3.001895D-01
MO Center= -6.9D-01, 2.2D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.998500 2 C s 84 -5.990098 3 Cl s
119 -5.745282 4 Cl s 50 5.261031 2 C px
24 2.446928 1 S py 51 -2.274388 2 C py
87 -1.910554 3 Cl pz 19 -1.540164 1 S px
122 1.497347 4 Cl pz 46 -1.261994 2 C px
Vector 48 Occ=0.000000D+00 E= 3.260779D-01
MO Center= 3.1D-01, 1.9D-01, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.028476 1 S s 84 -7.953724 3 Cl s
119 -5.191612 4 Cl s 50 3.760351 2 C px
49 3.097400 2 C s 23 2.772387 1 S px
87 -2.452873 3 Cl pz 85 1.678060 3 Cl px
19 1.272961 1 S px 120 1.217160 4 Cl px
Vector 49 Occ=0.000000D+00 E= 3.415845D-01
MO Center= 4.1D-01, 6.3D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 8.795284 3 Cl s 49 -7.412914 2 C s
119 -5.654229 4 Cl s 22 4.813718 1 S s
52 3.954065 2 C pz 87 2.812735 3 Cl pz
122 1.551760 4 Cl pz 121 -1.434066 4 Cl py
120 1.296678 4 Cl px 85 -1.241798 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.807975D-01
MO Center= -8.3D-01, 7.8D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.859769 2 C s 119 -14.874605 4 Cl s
84 -12.259106 3 Cl s 22 -10.044234 1 S s
51 -8.994093 2 C py 122 3.078094 4 Cl pz
87 -2.688157 3 Cl pz 120 2.328660 4 Cl px
135 -1.942674 5 H s 6 -1.879583 1 S s
Vector 51 Occ=0.000000D+00 E= 4.772769D-01
MO Center= -1.8D+00, -1.1D-01, -8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.135237 2 C s 22 -5.182636 1 S s
119 -3.328223 4 Cl s 84 -3.066794 3 Cl s
51 -2.649511 2 C py 20 -2.113986 1 S py
23 -2.114718 1 S px 24 1.682189 1 S py
21 -1.407831 1 S pz 136 1.290173 5 H s
Vector 52 Occ=0.000000D+00 E= 4.947649D-01
MO Center= -1.7D+00, -1.6D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.053531 1 S pz 20 -1.612171 1 S py
22 -1.373648 1 S s 25 -1.328454 1 S pz
24 1.079026 1 S py 18 -0.721873 1 S pz
50 -0.643486 2 C px 19 -0.598612 1 S px
81 -0.554497 3 Cl px 83 0.556207 3 Cl pz
Vector 53 Occ=0.000000D+00 E= 4.998968D-01
MO Center= -1.6D+00, -1.4D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.288167 2 C s 19 2.658748 1 S px
119 -2.397284 4 Cl s 22 1.836841 1 S s
84 -1.502256 3 Cl s 50 1.483770 2 C px
21 1.097651 1 S pz 23 -1.081005 1 S px
25 -0.856962 1 S pz 136 -0.810934 5 H s
Vector 54 Occ=0.000000D+00 E= 5.485727D-01
MO Center= -6.2D-01, -2.1D-02, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.495992 2 C s 119 -6.778754 4 Cl s
84 -4.736315 3 Cl s 51 -3.956139 2 C py
22 -3.475938 1 S s 135 -2.135277 5 H s
20 -1.552105 1 S py 50 1.292402 2 C px
122 1.292754 4 Cl pz 136 1.226930 5 H s
Vector 55 Occ=0.000000D+00 E= 5.645808D-01
MO Center= -1.5D-01, -2.2D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.753224 2 C s 84 -4.038239 3 Cl s
22 -2.235775 1 S s 87 -1.495855 3 Cl pz
51 -1.450867 2 C py 52 -1.405403 2 C pz
118 1.168034 4 Cl pz 21 -1.085622 1 S pz
119 -0.911476 4 Cl s 116 0.871407 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.744467D-01
MO Center= -6.4D-01, -6.1D-04, -3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.323745 2 C s 22 -2.925625 1 S s
84 -2.102457 3 Cl s 52 -1.663675 2 C pz
83 -1.049442 3 Cl pz 119 0.806212 4 Cl s
23 -0.675181 1 S px 136 0.616134 5 H s
51 -0.489831 2 C py 135 0.462772 5 H s
Vector 57 Occ=0.000000D+00 E= 5.897521D-01
MO Center= 2.4D-01, -2.2D-01, -9.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.088099 2 C s 84 -2.014167 3 Cl s
45 -1.474074 2 C s 22 1.369725 1 S s
135 -1.203882 5 H s 83 0.999925 3 Cl pz
117 0.975169 4 Cl py 87 -0.908178 3 Cl pz
85 0.802837 3 Cl px 52 -0.772650 2 C pz
Vector 58 Occ=0.000000D+00 E= 6.030748D-01
MO Center= 5.1D-01, 2.5D-01, -3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.463516 3 Cl pz 84 1.370437 3 Cl s
49 -1.119779 2 C s 52 1.117745 2 C pz
118 1.111933 4 Cl pz 122 -0.731203 4 Cl pz
81 -0.604734 3 Cl px 117 -0.538084 4 Cl py
87 -0.503269 3 Cl pz 86 0.472932 3 Cl py
Vector 59 Occ=0.000000D+00 E= 6.241583D-01
MO Center= -8.1D-01, -3.3D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.750602 2 C s 119 -4.573154 4 Cl s
84 -3.947902 3 Cl s 135 -3.802677 5 H s
20 -3.019749 1 S py 51 -2.868612 2 C py
22 -2.294895 1 S s 136 2.071595 5 H s
24 1.722834 1 S py 21 -1.240231 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.441312D-01
MO Center= 3.9D-01, 5.0D-02, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.991914 1 S s 84 -1.510540 3 Cl s
119 -1.311174 4 Cl s 45 1.222458 2 C s
81 1.220434 3 Cl px 116 1.062820 4 Cl px
49 1.022314 2 C s 46 0.861039 2 C px
23 0.770698 1 S px 83 -0.691637 3 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.473948D-01
MO Center= 2.7D-01, -4.6D-02, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.853359 5 H s 49 1.207537 2 C s
50 1.147777 2 C px 83 1.102811 3 Cl pz
46 -1.059899 2 C px 118 -1.031382 4 Cl pz
87 -0.959932 3 Cl pz 81 0.947290 3 Cl px
20 0.865993 1 S py 6 -0.769431 1 S s
Vector 62 Occ=0.000000D+00 E= 6.517640D-01
MO Center= 4.5D-01, 1.2D-01, -4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.380110 2 C s 84 -4.222102 3 Cl s
119 -4.035032 4 Cl s 51 -2.712905 2 C py
136 2.212407 5 H s 22 -2.108412 1 S s
135 -1.921110 5 H s 20 -1.703010 1 S py
24 1.596153 1 S py 50 1.297209 2 C px
Vector 63 Occ=0.000000D+00 E= 6.583308D-01
MO Center= 6.0D-01, -5.6D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.955140 2 C s 22 -2.689063 1 S s
119 -2.235585 4 Cl s 51 -2.063945 2 C py
84 -1.696652 3 Cl s 120 1.508530 4 Cl px
135 -1.374932 5 H s 82 -1.363864 3 Cl py
116 -1.304507 4 Cl px 136 1.220553 5 H s
Vector 64 Occ=0.000000D+00 E= 6.591823D-01
MO Center= 4.7D-01, 1.2D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.499122 2 C s 22 -1.489740 1 S s
116 1.094556 4 Cl px 45 -1.073272 2 C s
85 1.046714 3 Cl px 81 -0.961487 3 Cl px
50 -0.871590 2 C px 118 -0.844480 4 Cl pz
122 0.762845 4 Cl pz 46 0.741268 2 C px
Vector 65 Occ=0.000000D+00 E= 6.636562D-01
MO Center= 5.5D-01, -2.9D-01, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.640671 2 C s 117 -1.812755 4 Cl py
84 -1.541071 3 Cl s 121 1.244640 4 Cl py
52 -1.203192 2 C pz 82 0.924599 3 Cl py
135 -0.727758 5 H s 86 -0.722101 3 Cl py
114 0.724736 4 Cl py 122 0.723416 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 7.009948D-01
MO Center= 2.8D-01, 1.4D-01, -8.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.315699 2 C pz 22 0.958490 1 S s
119 -0.814347 4 Cl s 83 0.732859 3 Cl pz
52 -0.686493 2 C pz 118 0.526708 4 Cl pz
135 -0.498136 5 H s 25 0.451330 1 S pz
93 0.416093 3 Cl d -2 49 0.374919 2 C s
Vector 67 Occ=0.000000D+00 E= 7.055116D-01
MO Center= 2.3D-01, 2.3D-02, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.186271 1 S s 49 -4.195784 2 C s
136 -1.681614 5 H s 84 1.035778 3 Cl s
6 -1.006034 1 S s 119 0.988863 4 Cl s
23 0.865786 1 S px 51 0.737255 2 C py
20 0.676872 1 S py 24 -0.627564 1 S py
Vector 68 Occ=0.000000D+00 E= 7.393551D-01
MO Center= 6.0D-01, -2.6D-02, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.817763 2 C s 84 -1.347401 3 Cl s
51 -0.560496 2 C py 48 -0.543577 2 C pz
97 -0.463992 3 Cl d 2 117 0.457329 4 Cl py
129 -0.441927 4 Cl d -1 83 -0.433899 3 Cl pz
21 -0.410641 1 S pz 82 -0.378422 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.584149D-01
MO Center= 6.3D-02, 1.2D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.607523 1 S s 119 -3.123854 4 Cl s
49 2.161177 2 C s 84 -1.684240 3 Cl s
136 -1.138847 5 H s 46 0.981969 2 C px
118 0.933084 4 Cl pz 19 0.922765 1 S px
50 0.924992 2 C px 6 -0.794819 1 S s
Vector 70 Occ=0.000000D+00 E= 7.676084D-01
MO Center= 2.6D-01, 2.0D-01, 9.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.317637 3 Cl s 48 1.742012 2 C pz
49 -1.683638 2 C s 83 1.047744 3 Cl pz
22 -0.943473 1 S s 87 0.772691 3 Cl pz
119 -0.758500 4 Cl s 81 -0.709819 3 Cl px
118 0.579394 4 Cl pz 44 -0.458051 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.076246D-01
MO Center= -9.1D-01, -1.7D-02, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.487246 2 C s 6 2.317629 1 S s
84 2.029643 3 Cl s 22 -1.590881 1 S s
119 1.566001 4 Cl s 50 -1.412522 2 C px
46 1.358088 2 C px 51 1.130375 2 C py
5 -0.952860 1 S s 24 -0.675129 1 S py
Vector 72 Occ=0.000000D+00 E= 8.753571D-01
MO Center= -6.3D-04, -1.2D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.009958 2 C px 6 0.904266 1 S s
116 -0.794531 4 Cl px 81 0.733816 3 Cl px
21 -0.667468 1 S pz 120 0.630991 4 Cl px
20 0.618843 1 S py 118 0.621127 4 Cl pz
117 -0.613867 4 Cl py 25 0.553769 1 S pz
Vector 73 Occ=0.000000D+00 E= 8.837239D-01
MO Center= -2.3D-02, 2.4D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.153004 2 C s 46 1.825044 2 C px
119 -1.784345 4 Cl s 6 1.474585 1 S s
84 -1.148671 3 Cl s 22 -0.808944 1 S s
83 -0.706039 3 Cl pz 85 0.639207 3 Cl px
81 -0.586898 3 Cl px 95 -0.542266 3 Cl d 0
Vector 74 Occ=0.000000D+00 E= 8.886951D-01
MO Center= -8.4D-02, 4.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.242673 2 C s 84 -6.191541 3 Cl s
119 -3.909606 4 Cl s 51 -2.352458 2 C py
6 -2.284968 1 S s 22 -2.217094 1 S s
47 -1.598602 2 C py 87 -1.561783 3 Cl pz
48 -1.097517 2 C pz 52 -1.029145 2 C pz
Vector 75 Occ=0.000000D+00 E= 8.931815D-01
MO Center= 1.8D-02, 4.0D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.499564 2 C s 119 -5.125740 4 Cl s
84 -2.876352 3 Cl s 6 -2.197209 1 S s
51 -2.042012 2 C py 47 -1.636263 2 C py
22 -1.417390 1 S s 122 1.092406 4 Cl pz
82 0.856873 3 Cl py 50 0.811209 2 C px
Vector 76 Occ=0.000000D+00 E= 9.532544D-01
MO Center= -2.5D-01, 1.0D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.641014 2 C s 84 -2.902285 3 Cl s
119 -2.283668 4 Cl s 50 1.625825 2 C px
46 -1.307280 2 C px 24 1.202311 1 S py
45 1.152363 2 C s 20 -1.128155 1 S py
134 -0.782974 5 H s 87 -0.777931 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 9.584430D-01
MO Center= -2.3D-01, 1.5D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.712894 4 Cl s 49 -2.076260 2 C s
48 1.559880 2 C pz 52 -1.562990 2 C pz
6 1.431231 1 S s 22 -1.359401 1 S s
51 1.147530 2 C py 103 -1.146651 4 Cl s
50 -0.987211 2 C px 46 0.872678 2 C px
Vector 78 Occ=0.000000D+00 E= 9.834000D-01
MO Center= -4.0D-01, 1.3D-01, -3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.206911 3 Cl s 22 -1.938977 1 S s
6 1.403409 1 S s 52 1.146851 2 C pz
48 -1.061712 2 C pz 134 -1.059135 5 H s
46 1.048993 2 C px 68 -0.998554 3 Cl s
50 -0.926224 2 C px 135 0.901887 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040288D+00
MO Center= -1.4D+00, -8.0D-02, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.519143 2 C s 119 -4.838347 4 Cl s
6 -4.761956 1 S s 84 -3.853195 3 Cl s
51 -3.494889 2 C py 22 -3.339448 1 S s
5 2.044270 1 S s 19 -1.722244 1 S px
122 0.942700 4 Cl pz 120 0.888622 4 Cl px
Vector 80 Occ=0.000000D+00 E= 1.065529D+00
MO Center= -1.1D+00, -6.7D-01, -4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.411753 2 C s 84 -4.357071 3 Cl s
6 -2.085738 1 S s 119 -1.971602 4 Cl s
51 -1.759892 2 C py 22 -1.729181 1 S s
52 -1.483688 2 C pz 142 -0.933819 5 H pz
87 -0.874383 3 Cl pz 5 0.811993 1 S s
Vector 81 Occ=0.000000D+00 E= 1.109686D+00
MO Center= -9.8D-01, -5.0D-01, -4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.840134 2 C s 119 -4.604703 4 Cl s
84 -3.184888 3 Cl s 51 -2.387285 2 C py
22 -1.987267 1 S s 45 -1.416487 2 C s
50 1.267881 2 C px 140 -1.054308 5 H px
135 -1.022085 5 H s 122 1.009304 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.189328D+00
MO Center= -2.6D-01, 2.5D-01, 3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.062920 2 C s 22 -6.599433 1 S s
45 -4.626808 2 C s 51 -2.663651 2 C py
6 2.554719 1 S s 23 -2.455193 1 S px
84 -2.223621 3 Cl s 41 1.951279 2 C s
119 -1.849035 4 Cl s 19 1.178492 1 S px
Vector 83 Occ=0.000000D+00 E= 1.266436D+00
MO Center= -7.7D-02, 3.6D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.285168 2 C s 119 -2.265418 4 Cl s
22 -2.051288 1 S s 51 -1.303119 2 C py
47 -1.288249 2 C py 84 -1.055472 3 Cl s
68 -1.017213 3 Cl s 62 -0.877307 2 C d 2
67 0.775442 3 Cl s 45 -0.738789 2 C s
Vector 84 Occ=0.000000D+00 E= 1.283031D+00
MO Center= 1.0D-01, 3.9D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.975388 3 Cl s 49 2.861877 2 C s
103 -1.414532 4 Cl s 68 1.222152 3 Cl s
102 1.189786 4 Cl s 52 -1.089553 2 C pz
119 1.029729 4 Cl s 87 -0.985287 3 Cl pz
67 -0.959275 3 Cl s 22 -0.832462 1 S s
Vector 85 Occ=0.000000D+00 E= 1.307463D+00
MO Center= 8.7D-02, 3.4D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.621192 2 C s 84 -1.916926 3 Cl s
68 1.129115 3 Cl s 67 -1.034265 3 Cl s
22 -0.965788 1 S s 60 -0.720738 2 C d 0
103 -0.698701 4 Cl s 87 -0.651386 3 Cl pz
52 -0.604109 2 C pz 102 0.587510 4 Cl s
Vector 86 Occ=0.000000D+00 E= 1.314041D+00
MO Center= -4.4D-02, 3.3D-01, -2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.439159 4 Cl s 68 1.181439 3 Cl s
67 -1.137509 3 Cl s 49 -1.090248 2 C s
84 -1.004328 3 Cl s 103 -0.974858 4 Cl s
102 0.959464 4 Cl s 60 0.630324 2 C d 0
61 -0.624079 2 C d 1 59 0.613550 2 C d -1
Vector 87 Occ=0.000000D+00 E= 1.444879D+00
MO Center= 5.8D-02, 1.7D-01, -7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.804017 2 C s 6 -4.005533 1 S s
49 2.480502 2 C s 68 -2.442746 3 Cl s
103 -2.337955 4 Cl s 47 -2.154026 2 C py
16 -1.710395 1 S px 41 -1.676869 2 C s
46 -1.444991 2 C px 102 1.400163 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.508119D+00
MO Center= -9.2D-01, -4.8D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.252385 2 C s 46 -2.651324 2 C px
119 -2.513049 4 Cl s 17 -2.493801 1 S py
135 -2.276611 5 H s 141 -2.001511 5 H py
84 -1.984839 3 Cl s 134 -1.905060 5 H s
20 -1.619550 1 S py 103 1.488161 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.531910D+00
MO Center= 7.9D-02, 5.7D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.294528 3 Cl s 48 3.601897 2 C pz
103 -1.895316 4 Cl s 84 -1.722272 3 Cl s
83 1.648279 3 Cl pz 61 -1.507328 2 C d 1
52 -1.432375 2 C pz 67 -1.409647 3 Cl s
46 -1.331467 2 C px 60 -1.109518 2 C d 0
Vector 90 Occ=0.000000D+00 E= 1.540918D+00
MO Center= -1.8D-01, -1.6D-01, 9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.623369 4 Cl s 49 -3.007025 2 C s
6 -2.789195 1 S s 46 -2.778415 2 C px
22 2.545513 1 S s 45 -1.969906 2 C s
135 1.736718 5 H s 68 1.630434 3 Cl s
102 -1.475959 4 Cl s 141 1.335283 5 H py
Vector 91 Occ=0.000000D+00 E= 1.916726D+00
MO Center= -1.7D+00, -1.2D-01, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.935485 1 S pz 15 -1.643891 1 S pz
21 -1.224975 1 S pz 17 -0.898161 1 S py
14 0.754669 1 S py 48 -0.662421 2 C pz
25 0.646922 1 S pz 20 0.580422 1 S py
12 0.375439 1 S pz 103 0.340961 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.988778D+00
MO Center= -1.8D+00, -3.6D-02, -1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.540371 2 C s 119 -2.424255 4 Cl s
17 2.371811 1 S py 84 -2.372580 3 Cl s
6 -2.203261 1 S s 16 -1.876405 1 S px
134 1.620269 5 H s 14 -1.389110 1 S py
51 -1.388899 2 C py 20 -1.322929 1 S py
Vector 93 Occ=0.000000D+00 E= 2.111214D+00
MO Center= -1.7D+00, -9.0D-02, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.640493 1 S px 22 -2.560277 1 S s
45 -2.389615 2 C s 6 2.243174 1 S s
17 2.089236 1 S py 46 1.579473 2 C px
13 -1.505148 1 S px 50 -1.083775 2 C px
47 1.075212 2 C py 14 -1.050163 1 S py
Vector 94 Occ=0.000000D+00 E= 2.399195D+00
MO Center= -1.6D+00, -9.4D-02, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.746633 1 S d 0 33 -0.580937 1 S d 0
119 -0.581403 4 Cl s 27 0.478981 1 S d -1
30 0.431355 1 S d 2 84 0.423573 3 Cl s
52 0.375421 2 C pz 35 -0.366409 1 S d 2
29 0.364349 1 S d 1 32 -0.312216 1 S d -1
Vector 95 Occ=0.000000D+00 E= 2.410329D+00
MO Center= -1.5D+00, -8.5D-02, -1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.927062 2 C s 6 1.009270 1 S s
134 -0.963273 5 H s 84 -0.913594 3 Cl s
27 -0.887736 1 S d -1 32 0.840292 1 S d -1
119 -0.712251 4 Cl s 51 -0.558189 2 C py
45 -0.478811 2 C s 135 -0.477046 5 H s
Vector 96 Occ=0.000000D+00 E= 2.429882D+00
MO Center= -1.2D+00, -1.4D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.818856 1 S d 1 34 -0.654945 1 S d 1
49 -0.589041 2 C s 110 -0.584945 4 Cl px
113 0.556087 4 Cl px 48 -0.402088 2 C pz
27 -0.372894 1 S d -1 114 0.365330 4 Cl py
84 0.359390 3 Cl s 111 -0.352162 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.466309D+00
MO Center= 6.9D-01, 5.5D-02, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.227700 3 Cl py 76 1.153762 3 Cl py
115 1.122162 4 Cl pz 112 -1.044791 4 Cl pz
82 0.773922 3 Cl py 118 -0.746837 4 Cl pz
114 0.699271 4 Cl py 111 -0.669570 4 Cl py
78 0.613121 3 Cl px 80 0.603525 3 Cl pz
Vector 98 Occ=0.000000D+00 E= 2.480972D+00
MO Center= -3.0D-02, 1.3D-01, -6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.096779 3 Cl px 75 -0.999702 3 Cl px
49 0.912361 2 C s 79 0.854302 3 Cl py
76 -0.790883 3 Cl py 81 -0.603539 3 Cl px
84 -0.525887 3 Cl s 113 0.526543 4 Cl px
45 0.510274 2 C s 119 -0.480210 4 Cl s
Vector 99 Occ=0.000000D+00 E= 2.500337D+00
MO Center= 2.3D-01, -2.6D-01, 6.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.617922 2 C s 114 1.613626 4 Cl py
111 -1.475439 4 Cl py 117 -0.922514 4 Cl py
119 -0.675705 4 Cl s 113 0.646829 4 Cl px
84 -0.622861 3 Cl s 110 -0.621600 4 Cl px
51 -0.596180 2 C py 22 -0.587175 1 S s
Vector 100 Occ=0.000000D+00 E= 2.504577D+00
MO Center= -5.8D-02, 8.9D-02, -6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.644875 2 C s 79 1.203663 3 Cl py
76 -1.104198 3 Cl py 22 -0.869067 1 S s
80 0.863766 3 Cl pz 77 -0.736821 3 Cl pz
82 -0.712246 3 Cl py 115 0.604988 4 Cl pz
84 -0.580614 3 Cl s 51 -0.564724 2 C py
Vector 101 Occ=0.000000D+00 E= 2.516846D+00
MO Center= 4.1D-01, -3.3D-02, -8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.439873 2 C s 113 -1.002446 4 Cl px
78 -0.978209 3 Cl px 110 0.917457 4 Cl px
75 0.909404 3 Cl px 22 -0.711795 1 S s
79 0.648732 3 Cl py 115 0.640101 4 Cl pz
112 -0.620078 4 Cl pz 114 0.612713 4 Cl py
Vector 102 Occ=0.000000D+00 E= 2.567065D+00
MO Center= -1.8D-01, -1.7D-01, 7.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.419139 5 H s 17 1.108825 1 S py
46 1.039208 2 C px 115 0.897494 4 Cl pz
45 -0.840424 2 C s 31 0.755877 1 S d -2
112 -0.759627 4 Cl pz 80 -0.650106 3 Cl pz
77 0.572260 3 Cl pz 16 0.555833 1 S px
Vector 103 Occ=0.000000D+00 E= 2.594299D+00
MO Center= 5.8D-01, 1.6D-01, -6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.146133 3 Cl px 80 -1.053229 3 Cl pz
48 -1.035376 2 C pz 75 -0.918401 3 Cl px
113 -0.887247 4 Cl px 52 0.873606 2 C pz
119 -0.835009 4 Cl s 77 0.792285 3 Cl pz
84 0.771628 3 Cl s 68 -0.730536 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.605390D+00
MO Center= 1.8D-01, 8.1D-02, -3.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.299221 2 C s 84 -1.179107 3 Cl s
134 -0.985828 5 H s 17 -0.792645 1 S py
46 -0.697868 2 C px 31 -0.688788 1 S d -2
45 0.683557 2 C s 50 0.676797 2 C px
113 0.616005 4 Cl px 80 0.545929 3 Cl pz
Vector 105 Occ=0.000000D+00 E= 2.618516D+00
MO Center= 6.6D-01, -9.8D-02, 5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.696588 2 C s 119 -0.812379 4 Cl s
84 -0.777070 3 Cl s 127 -0.594790 4 Cl d 2
126 -0.561581 4 Cl d 1 51 -0.521300 2 C py
22 -0.411357 1 S s 124 0.397221 4 Cl d -1
113 -0.390517 4 Cl px 132 0.390643 4 Cl d 2
Vector 106 Occ=0.000000D+00 E= 2.620305D+00
MO Center= 3.4D-01, -6.4D-02, -9.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.169512 1 S s 49 -1.083385 2 C s
80 -0.633610 3 Cl pz 31 -0.550534 1 S d -2
135 -0.552607 5 H s 77 0.528747 3 Cl pz
114 -0.519435 4 Cl py 123 0.491874 4 Cl d -2
17 -0.477701 1 S py 92 0.453620 3 Cl d 2
Vector 107 Occ=0.000000D+00 E= 2.627412D+00
MO Center= 5.8D-01, 1.5D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.850933 2 C s 48 -0.610069 2 C pz
88 -0.511809 3 Cl d -2 89 -0.458666 3 Cl d -1
22 -0.441601 1 S s 78 0.430933 3 Cl px
113 -0.384882 4 Cl px 124 -0.377760 4 Cl d -1
123 0.332169 4 Cl d -2 75 -0.329964 3 Cl px
Vector 108 Occ=0.000000D+00 E= 2.692770D+00
MO Center= 1.1D-01, 3.5D-03, 3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.462297 2 C s 17 -1.089661 1 S py
6 -1.081960 1 S s 46 -1.016121 2 C px
134 -1.007050 5 H s 16 -0.914073 1 S px
119 0.801121 4 Cl s 22 -0.728636 1 S s
31 -0.696799 1 S d -2 35 -0.616035 1 S d 2
Vector 109 Occ=0.000000D+00 E= 2.720530D+00
MO Center= 4.7D-01, -7.9D-03, 9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.693733 2 C s 119 -1.164231 4 Cl s
6 -0.830141 1 S s 48 -0.656397 2 C pz
127 0.622276 4 Cl d 2 46 -0.608194 2 C px
51 -0.564582 2 C py 132 -0.488945 4 Cl d 2
45 0.470427 2 C s 16 -0.449007 1 S px
Vector 110 Occ=0.000000D+00 E= 2.743517D+00
MO Center= 4.2D-01, 8.6D-03, -3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.815238 2 C s 84 -2.185965 3 Cl s
119 -2.038030 4 Cl s 6 -1.811697 1 S s
22 -1.491909 1 S s 51 -1.313616 2 C py
134 1.101246 5 H s 47 -1.053228 2 C py
16 -0.829793 1 S px 45 0.700428 2 C s
Vector 111 Occ=0.000000D+00 E= 2.762170D+00
MO Center= 6.3D-01, 1.4D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.388337 3 Cl s 49 1.354256 2 C s
119 -1.029772 4 Cl s 46 -0.780603 2 C px
22 0.766083 1 S s 50 0.766148 2 C px
80 0.717966 3 Cl pz 77 -0.506722 3 Cl pz
125 -0.498559 4 Cl d 0 130 0.460276 4 Cl d 0
Vector 112 Occ=0.000000D+00 E= 2.777939D+00
MO Center= 5.9D-01, 1.7D-01, -5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.721375 2 C pz 115 0.674445 4 Cl pz
49 0.585145 2 C s 52 -0.562544 2 C pz
90 0.545140 3 Cl d 0 84 -0.537709 3 Cl s
119 0.511149 4 Cl s 125 -0.510934 4 Cl d 0
22 -0.479571 1 S s 103 -0.477351 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.799079D+00
MO Center= 5.4D-01, 1.5D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.402186 2 C pz 103 -0.991906 4 Cl s
119 -0.835756 4 Cl s 68 0.800478 3 Cl s
49 0.767028 2 C s 47 -0.612106 2 C py
83 0.593785 3 Cl pz 118 0.509371 4 Cl pz
90 -0.482171 3 Cl d 0 117 -0.476313 4 Cl py
Vector 114 Occ=0.000000D+00 E= 2.852478D+00
MO Center= -5.8D-01, -4.1D-01, -3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.476788 2 C s 134 2.321674 5 H s
6 -2.004383 1 S s 45 1.776249 2 C s
84 -1.304298 3 Cl s 119 -1.284362 4 Cl s
135 -1.139992 5 H s 133 -1.122010 5 H s
47 -0.906351 2 C py 16 -0.798256 1 S px
Vector 115 Occ=0.000000D+00 E= 2.939617D+00
MO Center= -2.2D-01, 1.6D-02, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.078993 2 C s 134 -2.472531 5 H s
45 2.300234 2 C s 68 -1.592837 3 Cl s
22 -1.419174 1 S s 17 -1.366703 1 S py
47 -1.223607 2 C py 103 -1.185027 4 Cl s
80 -0.918828 3 Cl pz 84 -0.887611 3 Cl s
Vector 116 Occ=0.000000D+00 E= 3.190629D+00
MO Center= -2.1D-01, 5.3D-01, 2.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.555447 2 C s 45 -3.382305 2 C s
22 -1.881069 1 S s 6 1.668826 1 S s
43 1.618067 2 C py 16 1.373809 1 S px
119 -1.326871 4 Cl s 84 -1.232174 3 Cl s
39 -1.104855 2 C py 51 -0.739980 2 C py
Vector 117 Occ=0.000000D+00 E= 3.343189D+00
MO Center= -5.7D-02, 5.1D-01, 2.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.756850 2 C px 68 -1.239762 3 Cl s
38 -1.151813 2 C px 103 -1.153630 4 Cl s
80 -1.066019 3 Cl pz 6 1.015778 1 S s
45 0.988488 2 C s 16 0.829458 1 S px
115 0.807649 4 Cl pz 46 0.761711 2 C px
Vector 118 Occ=0.000000D+00 E= 3.383143D+00
MO Center= 3.2D-02, 5.3D-01, 1.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.656364 2 C pz 68 1.640470 3 Cl s
103 -1.393200 4 Cl s 80 1.250628 3 Cl pz
40 -1.116996 2 C pz 61 -1.022009 2 C d 1
48 0.986326 2 C pz 78 -0.786299 3 Cl px
113 0.765789 4 Cl px 115 0.766669 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.582364D+00
MO Center= -2.0D-01, 5.7D-01, 5.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.153701 2 C s 57 -1.067801 2 C d 2
62 0.750736 2 C d 2 45 -0.671518 2 C s
22 -0.473769 1 S s 84 -0.451310 3 Cl s
47 0.443577 2 C py 134 0.432250 5 H s
68 0.420437 3 Cl s 119 -0.375071 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.633546D+00
MO Center= -1.5D-01, 6.4D-01, -9.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.915685 2 C s 68 0.900927 3 Cl s
80 0.753726 3 Cl pz 84 -0.730881 3 Cl s
46 -0.700752 2 C px 55 -0.694667 2 C d 0
58 0.688148 2 C d -2 54 0.621981 2 C d -1
53 -0.580443 2 C d -2 59 -0.485056 2 C d -1
Vector 121 Occ=0.000000D+00 E= 3.636026D+00
MO Center= -1.2D-01, 6.5D-01, 9.2D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.838481 2 C d 1 103 0.708917 4 Cl s
48 -0.679930 2 C pz 68 -0.571245 3 Cl s
55 -0.567090 2 C d 0 59 0.567543 2 C d -1
60 0.549465 2 C d 0 115 -0.456118 4 Cl pz
113 -0.425982 4 Cl px 78 0.414558 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.726264D+00
MO Center= -1.5D-01, 6.4D-01, 8.9D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.377473 2 C px 6 1.290873 1 S s
58 -0.931852 2 C d -2 53 0.860394 2 C d -2
22 -0.683495 1 S s 60 0.636649 2 C d 0
84 0.627594 3 Cl s 16 0.613251 1 S px
55 -0.614985 2 C d 0 68 -0.585187 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.746682D+00
MO Center= -1.9D-01, 6.6D-01, 1.1D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.259074 2 C pz 103 -1.080188 4 Cl s
59 -0.849416 2 C d -1 54 0.831993 2 C d -1
119 0.624550 4 Cl s 46 0.567543 2 C px
58 -0.565461 2 C d -2 68 0.558882 3 Cl s
53 0.527438 2 C d -2 56 0.524853 2 C d 1
Vector 124 Occ=0.000000D+00 E= 3.948913D+00
MO Center= -1.3D+00, -1.3D+00, -7.2D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.646579 2 C s 84 -1.254125 3 Cl s
139 1.137455 5 H pz 142 -0.757862 5 H pz
138 -0.516317 5 H py 22 -0.446074 1 S s
52 -0.442201 2 C pz 141 0.342923 5 H py
51 -0.304966 2 C py 87 -0.260229 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.992106D+00
MO Center= -1.3D+00, -1.3D+00, -7.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.015497 2 C s 6 -1.606931 1 S s
137 1.088061 5 H px 140 -0.853814 5 H px
135 0.780147 5 H s 141 0.723238 5 H py
119 -0.713023 4 Cl s 84 -0.683716 3 Cl s
138 -0.588416 5 H py 16 -0.549682 1 S px
Vector 126 Occ=0.000000D+00 E= 4.093460D+00
MO Center= -1.2D+00, -1.2D+00, -6.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.650058 2 C s 119 -1.782558 4 Cl s
84 -1.593983 3 Cl s 22 -1.318223 1 S s
135 -1.151565 5 H s 51 -1.144419 2 C py
141 -1.083683 5 H py 138 1.019968 5 H py
47 -0.595245 2 C py 137 0.589602 5 H px
Vector 127 Occ=0.000000D+00 E= 8.260762D+00
MO Center= -1.7D+00, -1.5D-01, -1.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.011923 1 S s 49 -2.899509 2 C s
3 -2.561044 1 S s 5 -1.881391 1 S s
84 1.178791 3 Cl s 119 1.116099 4 Cl s
6 1.053700 1 S s 51 0.767970 2 C py
2 0.456585 1 S s 19 0.351102 1 S px
Vector 128 Occ=0.000000D+00 E= 1.011741D+01
MO Center= 7.1D-01, 2.5D-01, -9.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.783085 3 Cl s 65 -2.345009 3 Cl s
67 -1.770246 3 Cl s 101 -1.530535 4 Cl s
68 1.468558 3 Cl s 100 1.291638 4 Cl s
84 -1.098256 3 Cl s 119 1.041249 4 Cl s
102 0.951394 4 Cl s 103 -0.706172 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.013361D+01
MO Center= 7.8D-01, -1.8D-01, 6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.788711 4 Cl s 100 -2.346313 4 Cl s
49 -2.300366 2 C s 102 -1.811123 4 Cl s
22 1.627215 1 S s 103 1.612853 4 Cl s
66 1.540784 3 Cl s 65 -1.294248 3 Cl s
67 -1.024264 3 Cl s 68 1.013634 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769538D+01
MO Center= -1.8D+00, -1.4D-01, -1.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.252600 1 S pz 9 -1.102261 1 S pz
15 -0.870042 1 S pz 11 -0.567036 1 S py
18 0.564131 1 S pz 8 0.498997 1 S py
14 0.394016 1 S py 21 -0.329119 1 S pz
17 -0.257940 1 S py 25 0.179736 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.779034D+01
MO Center= -1.8D+00, -1.4D-01, -1.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.632900 2 C s 11 1.052828 1 S py
8 -0.920555 1 S py 14 -0.768946 1 S py
10 -0.732962 1 S px 17 0.682091 1 S py
84 -0.646585 3 Cl s 119 -0.646792 4 Cl s
7 0.640692 1 S px 12 0.532280 1 S pz
Vector 132 Occ=0.000000D+00 E= 1.793168D+01
MO Center= -1.8D+00, -1.4D-01, -1.8D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.191502 1 S px 7 -1.030149 1 S px
13 -0.939392 1 S px 16 0.937337 1 S px
45 -0.850105 2 C s 6 0.770142 1 S s
11 0.712191 1 S py 17 0.628281 1 S py
8 -0.615709 1 S py 22 -0.613156 1 S s
Vector 133 Occ=0.000000D+00 E= 2.365566D+01
MO Center= -1.8D-01, 6.9D-01, 4.6D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182900 2 C s 36 2.026670 2 C s
49 1.963152 2 C s 45 -0.875221 2 C s
22 -0.807542 1 S s 41 0.590699 2 C s
84 -0.570404 3 Cl s 119 -0.546223 4 Cl s
51 -0.427507 2 C py 23 -0.273135 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612131D+01
MO Center= 7.5D-01, 8.8D-03, -3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.951634 4 Cl pz 106 -1.931295 4 Cl pz
73 1.887617 3 Cl py 70 1.868195 3 Cl py
108 -1.369670 4 Cl py 112 1.368377 4 Cl pz
105 -1.355548 4 Cl py 76 -1.325258 3 Cl py
72 -1.010581 3 Cl px 69 -1.000197 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.620043D+01
MO Center= 8.0D-01, -3.1D-01, 1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.643054 4 Cl py 105 2.617649 4 Cl py
107 2.017719 4 Cl px 104 1.998223 4 Cl px
111 -1.866133 4 Cl py 110 -1.423594 4 Cl px
114 0.989680 4 Cl py 73 0.875492 3 Cl py
70 0.867077 3 Cl py 113 0.755446 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.622161D+01
MO Center= 7.0D-01, 3.9D-01, -1.4D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.360045 3 Cl py 70 2.338012 3 Cl py
72 2.027506 3 Cl px 69 2.008488 3 Cl px
76 -1.670274 3 Cl py 75 -1.434226 3 Cl px
74 1.252897 3 Cl pz 71 1.241222 3 Cl pz
79 0.893923 3 Cl py 77 -0.886722 3 Cl pz
Vector 137 Occ=0.000000D+00 E= 2.624190D+01
MO Center= 7.5D-01, 4.4D-02, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.908813 3 Cl px 69 1.891312 3 Cl px
107 1.822862 4 Cl px 104 1.805995 4 Cl px
73 -1.383961 3 Cl py 70 -1.371289 3 Cl py
75 -1.352133 3 Cl px 109 -1.317143 4 Cl pz
106 -1.305078 4 Cl pz 110 -1.290243 4 Cl px
Vector 138 Occ=0.000000D+00 E= 2.699583D+01
MO Center= 7.5D-01, -5.5D-02, 2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.796448 4 Cl pz 109 1.800252 4 Cl pz
104 1.747412 4 Cl px 107 1.751189 4 Cl px
71 1.563611 3 Cl pz 74 1.566349 3 Cl pz
69 -1.421575 3 Cl px 72 -1.424397 3 Cl px
112 -1.358163 4 Cl pz 110 -1.319419 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.726607D+01
MO Center= 7.2D-01, 1.6D-01, -5.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.613783 3 Cl pz 74 2.613302 3 Cl pz
77 -2.003854 3 Cl pz 106 -1.754859 4 Cl pz
109 -1.755005 4 Cl pz 80 1.360938 3 Cl pz
112 1.339144 4 Cl pz 69 -1.118249 3 Cl px
72 -1.117992 3 Cl px 45 -1.070489 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895609D+02
MO Center= -1.8D+00, -1.4D-01, -1.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880538 1 S s 1 -1.538767 1 S s
3 -1.364697 1 S s 4 0.910371 1 S s
49 -0.648782 2 C s 5 -0.414284 1 S s
84 0.271516 3 Cl s 119 0.258408 4 Cl s
6 0.241650 1 S s 51 0.173222 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162172D+02
MO Center= 7.3D-01, 1.5D-01, -5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.530853 3 Cl s 63 -1.231122 3 Cl s
65 -1.160440 3 Cl s 99 -1.155454 4 Cl s
98 0.929258 4 Cl s 100 0.875589 4 Cl s
66 0.791861 3 Cl s 101 -0.596981 4 Cl s
67 -0.368501 3 Cl s 68 0.299320 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162445D+02
MO Center= 7.6D-01, -7.4D-02, 2.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.531029 4 Cl s 98 -1.231159 4 Cl s
64 1.155705 3 Cl s 100 -1.161438 4 Cl s
63 -0.929312 3 Cl s 65 -0.877007 3 Cl s
101 0.794168 4 Cl s 66 0.600206 3 Cl s
49 -0.530729 2 C s 22 0.379713 1 S s
center of mass
--------------
x = -0.12439821 y = 0.08149240 z = -0.26056849
moments of inertia (a.u.)
------------------
586.083031748984 -31.645684057598 -32.142343131790
-31.645684057598 1014.640450252057 134.572772443870
-32.142343131790 134.572772443870 567.496879900852
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.021766 4.915509 4.915509 -9.809251
1 0 1 0 -0.646749 -2.006848 -2.006848 3.366947
1 0 0 1 -0.056129 7.670549 7.670549 -15.397226
2 2 0 0 -42.106581 -146.693207 -146.693207 251.279832
2 1 1 0 0.435059 -8.976632 -8.976632 18.388323
2 1 0 1 -0.207959 -9.962187 -9.962187 19.716414
2 0 2 0 -38.977398 -38.332370 -38.332370 37.687341
2 0 1 1 1.587986 33.192855 33.192855 -64.797724
2 0 0 2 -42.469396 -149.209016 -149.209016 255.948637
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.320524 -0.271807 -0.349843 -0.000600 0.006321 0.000033
2 C -0.337011 1.322381 0.091354 0.004064 0.002453 -0.001975
3 Cl 1.293537 0.825687 -2.974289 -0.008287 -0.001248 0.000522
4 Cl 1.521955 -0.690750 2.445795 -0.000105 -0.002266 0.005029
5 H -2.522164 -2.512351 -1.363477 0.004929 -0.005260 -0.003608
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.69 |
----------------------------------------
| WALL | 0.00 | 5.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -1357.28529069 -3.7D-03 0.01133 0.00527 0.16936 0.34991 592.9
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 1.80522 -0.00382
2 Stretch 1 5 1.36819 0.00750
3 Stretch 2 3 1.85616 -0.00413
4 Stretch 2 4 1.91178 0.00448
5 Bend 1 2 3 103.14085 -0.01133
6 Bend 1 2 4 105.89680 -0.00197
7 Bend 2 1 5 100.69693 -0.00387
8 Bend 3 2 4 104.56526 0.00470
9 Torsion 3 2 1 5 47.12336 -0.00056
10 Torsion 4 2 1 5 -62.44931 -0.00066
Restricting large step in mode 1 eval= 7.4D-04 step= 1.4D+00 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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 593.0
Time prior to 1st pass: 593.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2839751652 -1.61D+03 1.56D-03 9.83D-03 594.8
d= 0,ls=0.0,diis 2 -1357.2862708332 -2.30D-03 4.75D-04 5.06D-04 596.8
d= 0,ls=0.0,diis 3 -1357.2864170194 -1.46D-04 1.65D-04 1.68D-04 598.6
d= 0,ls=0.0,diis 4 -1357.2864432991 -2.63D-05 6.56D-05 3.18D-05 600.0
d= 0,ls=0.0,diis 5 -1357.2864484748 -5.18D-06 3.44D-05 7.10D-06 601.4
d= 0,ls=0.0,diis 6 -1357.2864496834 -1.21D-06 1.18D-05 4.87D-07 602.8
d= 0,ls=0.0,diis 7 -1357.2864497814 -9.80D-08 6.67D-06 4.37D-08 604.1
Total DFT energy = -1357.286449781444
One electron energy = -2380.062323875896
Coulomb energy = 862.142393747304
Exchange-Corr. energy = -88.062272596564
Nuclear repulsion energy = 248.695752943713
Numeric. integr. density = 58.000004923531
Total iterative time = 11.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.653663 4 Cl s 98 0.411121 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 7.5D-01, 4.9D-01, -1.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.653663 3 Cl s 63 0.411121 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972686D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045291D+01
MO Center= -1.8D-01, 6.9D-01, 5.0D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564185 2 C s 37 0.464350 2 C s
49 0.030543 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622745D+00
MO Center= 7.5D-01, 4.9D-01, -1.6D+00, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615260 3 Cl s 65 0.495665 3 Cl s
64 -0.326853 3 Cl s 63 -0.121817 3 Cl s
67 0.050214 3 Cl s 101 -0.032168 4 Cl s
100 -0.025903 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622679D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615253 4 Cl s 100 0.495670 4 Cl s
99 -0.326855 4 Cl s 98 -0.121818 4 Cl s
102 0.050256 4 Cl s 66 0.032145 3 Cl s
65 0.025912 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092256D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598050 1 S s 3 0.515974 1 S s
2 -0.320417 1 S s 1 -0.119724 1 S s
5 0.046362 1 S s 49 0.037865 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347087D+00
MO Center= 7.5D-01, 4.9D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.074113 3 Cl pz 69 -0.603002 3 Cl px
74 0.291165 3 Cl pz 72 -0.163460 3 Cl px
70 0.125482 3 Cl py 77 0.040099 3 Cl pz
73 0.034012 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.347015D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.797629 4 Cl pz 105 -0.698307 4 Cl py
104 0.639719 4 Cl px 109 0.216219 4 Cl pz
108 -0.189291 4 Cl py 107 0.173412 4 Cl px
112 0.029760 4 Cl pz 111 -0.026081 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341591D+00
MO Center= 7.5D-01, 4.9D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.844576 3 Cl px 70 -0.714759 3 Cl py
71 0.557641 3 Cl pz 72 0.228851 3 Cl px
73 -0.193674 3 Cl py 74 0.151103 3 Cl pz
75 0.030517 3 Cl px 76 -0.025845 3 Cl py
Vector 11 Occ=2.000000D+00 E=-7.341538D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.888661 4 Cl px 106 -0.849198 4 Cl pz
107 0.240796 4 Cl px 109 -0.230104 4 Cl pz
105 -0.155875 4 Cl py 108 -0.042236 4 Cl py
110 0.032111 4 Cl px 112 -0.030685 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341473D+00
MO Center= 7.5D-01, 4.9D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.004218 3 Cl py 69 0.676575 3 Cl px
73 0.272105 3 Cl py 71 0.262493 3 Cl pz
72 0.183329 3 Cl px 74 0.071123 3 Cl pz
76 0.036289 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341411D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.011199 4 Cl py 104 0.579361 4 Cl px
106 0.420633 4 Cl pz 108 0.273995 4 Cl py
107 0.156988 4 Cl px 109 0.113977 4 Cl pz
111 0.036547 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013860D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.644347 1 S py 8 0.344606 1 S py
12 0.220658 1 S pz 10 0.195690 1 S px
9 0.118010 1 S pz 7 0.104689 1 S px
14 0.050956 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010998D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.681118 1 S px 7 0.364617 1 S px
11 -0.183693 1 S py 8 -0.098306 1 S py
12 -0.068071 1 S pz 13 0.053091 1 S px
9 -0.036432 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007618D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.670352 1 S pz 9 0.359164 1 S pz
11 -0.230989 1 S py 8 -0.123761 1 S py
15 0.050161 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.820277D-01
MO Center= 3.2D-01, 1.6D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.348077 3 Cl s 102 0.340783 4 Cl s
68 0.319602 3 Cl s 103 0.313290 4 Cl s
49 -0.309505 2 C s 66 -0.236764 3 Cl s
41 0.235363 2 C s 101 -0.231854 4 Cl s
5 0.170141 1 S s 22 0.131611 1 S s
Vector 18 Occ=2.000000D+00 E=-7.119835D-01
MO Center= 7.0D-01, 8.4D-02, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.447281 4 Cl s 67 0.435496 3 Cl s
103 -0.407208 4 Cl s 68 0.396188 3 Cl s
101 0.299544 4 Cl s 66 -0.291636 3 Cl s
100 0.148944 4 Cl s 65 -0.145007 3 Cl s
99 -0.075653 4 Cl s 64 0.073654 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.525992D-01
MO Center= -1.0D+00, -1.5D-01, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.546641 1 S s 6 0.350084 1 S s
4 -0.313449 1 S s 67 -0.207808 3 Cl s
68 -0.197590 3 Cl s 102 -0.193951 4 Cl s
103 -0.183838 4 Cl s 3 -0.169660 1 S s
66 0.138223 3 Cl s 101 0.128939 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.625103D-01
MO Center= -2.9D-01, 4.1D-03, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.372967 2 C s 45 0.331634 2 C s
49 -0.248147 2 C s 5 -0.227106 1 S s
68 -0.198430 3 Cl s 103 -0.199037 4 Cl s
102 -0.179385 4 Cl s 67 -0.178422 3 Cl s
6 -0.175066 1 S s 80 0.138095 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.232133D-01
MO Center= -7.3D-01, -1.2D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.298412 1 S py 134 -0.181722 5 H s
80 -0.174998 3 Cl pz 115 0.167709 4 Cl pz
42 -0.164376 2 C px 14 0.161306 1 S py
6 0.141665 1 S s 133 -0.120337 5 H s
5 0.117966 1 S s 11 -0.115647 1 S py
Vector 22 Occ=2.000000D+00 E=-2.922412D-01
MO Center= 3.8D-01, 1.6D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.229676 3 Cl px 113 -0.228671 4 Cl px
44 0.204911 2 C pz 80 -0.192320 3 Cl pz
114 0.166033 4 Cl py 48 0.156811 2 C pz
69 -0.146845 3 Cl px 104 0.146460 4 Cl px
18 0.134032 1 S pz 71 0.125301 3 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.663848D-01
MO Center= -3.6D-01, 1.0D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.295957 2 C s 16 0.272228 1 S px
6 -0.231048 1 S s 114 -0.211996 4 Cl py
79 -0.183428 3 Cl py 5 -0.165101 1 S s
22 -0.157506 1 S s 13 0.146379 1 S px
113 -0.137446 4 Cl px 105 0.133393 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.329003D-01
MO Center= 2.7D-01, 4.1D-02, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.264603 3 Cl py 115 -0.255378 4 Cl pz
49 0.244543 2 C s 82 -0.170101 3 Cl py
70 0.164570 3 Cl py 114 -0.164871 4 Cl py
106 0.160941 4 Cl pz 118 -0.160588 4 Cl pz
6 0.154137 1 S s 78 0.150718 3 Cl px
Vector 25 Occ=2.000000D+00 E=-2.037264D-01
MO Center= 5.3D-01, 1.8D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.335087 4 Cl py 79 0.305887 3 Cl py
117 -0.226861 4 Cl py 82 0.215073 3 Cl py
105 0.204858 4 Cl py 70 -0.188240 3 Cl py
113 -0.174529 4 Cl px 78 0.161910 3 Cl px
111 -0.154034 4 Cl py 80 0.152084 3 Cl pz
Vector 26 Occ=2.000000D+00 E=-1.810158D-01
MO Center= -1.6D-01, 4.9D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.314207 3 Cl px 16 0.305424 1 S px
113 0.304403 4 Cl px 81 0.224882 3 Cl px
116 0.215538 4 Cl px 69 -0.193631 3 Cl px
104 -0.187461 4 Cl px 6 -0.160746 1 S s
13 0.157969 1 S px 19 0.153547 1 S px
Vector 27 Occ=2.000000D+00 E=-1.743964D-01
MO Center= 6.9D-01, 7.6D-02, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.380962 4 Cl pz 80 0.281756 3 Cl pz
118 0.275735 4 Cl pz 79 -0.254341 3 Cl py
106 -0.231936 4 Cl pz 83 0.198790 3 Cl pz
82 -0.189575 3 Cl py 112 0.175324 4 Cl pz
71 -0.171867 3 Cl pz 113 -0.156035 4 Cl px
Vector 28 Occ=2.000000D+00 E=-1.281308D-01
MO Center= -1.2D+00, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.501384 1 S pz 21 0.346564 1 S pz
15 0.241422 1 S pz 78 -0.204032 3 Cl px
113 0.193300 4 Cl px 17 -0.170333 1 S py
12 -0.166333 1 S pz 81 -0.158758 3 Cl px
116 0.150542 4 Cl px 69 0.124180 3 Cl px
Vector 29 Occ=2.000000D+00 E=-8.111365D-02
MO Center= -5.0D-02, 5.4D-01, -1.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.385967 2 C s 49 0.332900 2 C s
47 0.305090 2 C py 43 0.265725 2 C py
22 -0.247943 1 S s 41 0.246840 2 C s
114 -0.230055 4 Cl py 79 -0.197683 3 Cl py
117 -0.190329 4 Cl py 39 0.181626 2 C py
Vector 30 Occ=0.000000D+00 E= 1.299448D-01
MO Center= -2.4D+00, -2.0D+00, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.397345 1 S s 136 -3.875833 5 H s
49 -2.265027 2 C s 23 1.863213 1 S px
24 -0.923317 1 S py 19 -0.587134 1 S px
51 0.579266 2 C py 6 -0.467060 1 S s
135 0.413988 5 H s 25 -0.333583 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.609566D-01
MO Center= 7.5D-01, 5.8D-02, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.353480 2 C s 84 -3.875333 3 Cl s
119 -3.893833 4 Cl s 51 -2.063735 2 C py
87 -1.701759 3 Cl pz 122 1.402251 4 Cl pz
50 1.224843 2 C px 120 1.113645 4 Cl px
22 -1.077186 1 S s 85 1.059589 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.621367D-01
MO Center= -1.4D+00, -7.0D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.148453 1 S s 23 2.729737 1 S px
49 -2.599526 2 C s 24 1.788287 1 S py
136 1.786259 5 H s 50 1.660803 2 C px
84 -1.101991 3 Cl s 119 -1.096848 4 Cl s
25 0.583401 1 S pz 19 -0.575395 1 S px
Vector 33 Occ=0.000000D+00 E= 1.700233D-01
MO Center= -1.7D+00, 2.6D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.450625 2 C s 22 -6.219833 1 S s
84 -3.334471 3 Cl s 51 -2.395992 2 C py
119 -2.201616 4 Cl s 136 1.543319 5 H s
52 -1.145507 2 C pz 50 -1.107423 2 C px
24 -1.012077 1 S py 19 -0.914020 1 S px
Vector 34 Occ=0.000000D+00 E= 1.711711D-01
MO Center= 6.2D-01, 8.5D-02, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.075377 4 Cl s 49 -2.317355 2 C s
84 -1.686197 3 Cl s 87 -1.509942 3 Cl pz
22 1.441003 1 S s 122 -1.370618 4 Cl pz
52 -1.291240 2 C pz 51 1.064306 2 C py
120 -1.069459 4 Cl px 121 0.870564 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.894628D-01
MO Center= -1.8D+00, -5.2D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.224793 1 S pz 52 -1.970684 2 C pz
119 1.559922 4 Cl s 84 -1.428679 3 Cl s
21 -1.001253 1 S pz 87 -0.810185 3 Cl pz
24 -0.786297 1 S py 121 0.711476 4 Cl py
51 0.668073 2 C py 120 -0.533489 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.056991D-01
MO Center= -4.1D-01, 4.8D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.383838 2 C s 22 -6.748500 1 S s
119 -4.585861 4 Cl s 84 -4.543796 3 Cl s
51 -3.701344 2 C py 136 3.502733 5 H s
24 3.202207 1 S py 23 -1.378524 1 S px
50 1.380650 2 C px 87 -1.272571 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.184019D-01
MO Center= 9.3D-01, -1.6D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.837585 2 C s 22 -2.386483 1 S s
119 -1.912244 4 Cl s 84 -1.878578 3 Cl s
51 -1.579049 2 C py 23 -1.324905 1 S px
120 1.253034 4 Cl px 85 1.226894 3 Cl px
45 -0.619278 2 C s 50 -0.561874 2 C px
Vector 38 Occ=0.000000D+00 E= 2.300508D-01
MO Center= 6.2D-01, 1.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.349750 4 Cl py 86 1.260092 3 Cl py
119 0.703369 4 Cl s 84 -0.693818 3 Cl s
117 0.672537 4 Cl py 122 -0.644556 4 Cl pz
82 -0.580117 3 Cl py 22 0.451365 1 S s
52 -0.413002 2 C pz 136 -0.383728 5 H s
Vector 39 Occ=0.000000D+00 E= 2.340484D-01
MO Center= -6.3D-01, -2.3D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.214546 5 H s 49 -3.591420 2 C s
22 -3.011885 1 S s 24 2.188030 1 S py
87 1.194014 3 Cl pz 50 -1.152456 2 C px
45 1.122227 2 C s 121 1.059884 4 Cl py
20 -1.024483 1 S py 119 0.953593 4 Cl s
Vector 40 Occ=0.000000D+00 E= 2.486872D-01
MO Center= 3.8D-01, 5.0D-01, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.588372 2 C s 22 -7.134212 1 S s
119 -5.318097 4 Cl s 51 -5.035705 2 C py
84 -3.554375 3 Cl s 136 2.859019 5 H s
86 1.891649 3 Cl py 87 -1.597169 3 Cl pz
23 -1.575491 1 S px 120 1.546689 4 Cl px
Vector 41 Occ=0.000000D+00 E= 2.496772D-01
MO Center= 2.7D-02, 2.4D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.709706 2 C s 84 -4.527013 3 Cl s
22 -4.135604 1 S s 52 -3.156495 2 C pz
122 2.157365 4 Cl pz 51 -2.113272 2 C py
136 1.825745 5 H s 85 1.605851 3 Cl px
119 -1.210287 4 Cl s 24 1.166930 1 S py
Vector 42 Occ=0.000000D+00 E= 2.566273D-01
MO Center= 7.4D-01, 4.9D-01, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.701231 3 Cl s 52 2.049563 2 C pz
85 1.402151 3 Cl px 120 -1.304970 4 Cl px
25 -1.297618 1 S pz 50 -1.140372 2 C px
49 -1.077305 2 C s 87 0.942069 3 Cl pz
81 -0.778563 3 Cl px 116 0.728914 4 Cl px
Vector 43 Occ=0.000000D+00 E= 2.587743D-01
MO Center= -1.1D-01, 1.1D+00, 9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.211050 2 C px 119 -5.180500 4 Cl s
49 4.921848 2 C s 84 -3.969831 3 Cl s
22 2.272127 1 S s 51 -1.816595 2 C py
24 1.583919 1 S py 136 1.160397 5 H s
121 -0.788118 4 Cl py 19 0.721720 1 S px
Vector 44 Occ=0.000000D+00 E= 2.715990D-01
MO Center= -1.1D+00, -5.8D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -11.372664 2 C s 22 11.043164 1 S s
136 -3.480089 5 H s 23 3.285261 1 S px
51 1.972606 2 C py 119 1.862246 4 Cl s
50 1.548509 2 C px 6 -1.483742 1 S s
84 1.451519 3 Cl s 135 1.087949 5 H s
Vector 45 Occ=0.000000D+00 E= 2.787144D-01
MO Center= -1.1D+00, 3.2D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.623618 2 C s 22 5.150905 1 S s
135 -2.608594 5 H s 23 2.381905 1 S px
24 2.306126 1 S py 136 1.729561 5 H s
20 -1.660146 1 S py 51 -1.153663 2 C py
121 0.742337 4 Cl py 50 0.738439 2 C px
Vector 46 Occ=0.000000D+00 E= 2.878502D-01
MO Center= -3.0D-02, 4.6D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.285455 2 C pz 84 3.977464 3 Cl s
119 -3.609739 4 Cl s 121 -1.533994 4 Cl py
51 -1.489354 2 C py 86 1.455498 3 Cl py
25 -1.282024 1 S pz 120 1.178613 4 Cl px
85 -1.158179 3 Cl px 48 -1.046771 2 C pz
Vector 47 Occ=0.000000D+00 E= 2.992264D-01
MO Center= -6.7D-01, 1.9D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.916984 2 C s 119 -6.002624 4 Cl s
84 -5.736894 3 Cl s 50 5.158786 2 C px
51 -2.560265 2 C py 24 2.422465 1 S py
87 -1.891854 3 Cl pz 19 -1.584270 1 S px
122 1.437191 4 Cl pz 121 -1.325476 4 Cl py
Vector 48 Occ=0.000000D+00 E= 3.272362D-01
MO Center= 3.6D-01, 1.4D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.318966 1 S s 84 -6.849186 3 Cl s
119 -6.271236 4 Cl s 50 4.176557 2 C px
23 2.862658 1 S px 49 2.683794 2 C s
87 -2.091897 3 Cl pz 85 1.499555 3 Cl px
120 1.405562 4 Cl px 122 1.344725 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.396896D-01
MO Center= 4.8D-01, 1.2D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.721233 3 Cl s 119 -7.046221 4 Cl s
52 3.552053 2 C pz 87 2.598474 3 Cl pz
49 -1.887488 2 C s 122 1.845308 4 Cl pz
121 -1.604258 4 Cl py 120 1.340031 4 Cl px
85 -1.314338 3 Cl px 22 1.290136 1 S s
Vector 50 Occ=0.000000D+00 E= 3.788879D-01
MO Center= -8.4D-01, 7.4D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.469028 2 C s 119 -14.250428 4 Cl s
84 -13.212416 3 Cl s 22 -10.409104 1 S s
51 -8.812566 2 C py 87 -2.921239 3 Cl pz
122 2.812919 4 Cl pz 52 -2.502557 2 C pz
120 2.232891 4 Cl px 135 -1.945731 5 H s
Vector 51 Occ=0.000000D+00 E= 4.777806D-01
MO Center= -1.8D+00, -1.1D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.294821 2 C s 22 -5.103955 1 S s
119 -2.915193 4 Cl s 84 -2.787639 3 Cl s
51 -2.391891 2 C py 20 -2.348077 1 S py
23 -2.077292 1 S px 24 1.865515 1 S py
136 1.308972 5 H s 19 1.212651 1 S px
Vector 52 Occ=0.000000D+00 E= 4.957544D-01
MO Center= -1.8D+00, -1.4D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.115912 1 S pz 49 -1.507305 2 C s
25 -1.383864 1 S pz 20 -1.267078 1 S py
19 -1.189713 1 S px 84 0.944685 3 Cl s
22 -0.920032 1 S s 24 0.885864 1 S py
119 0.886783 4 Cl s 18 -0.740895 1 S pz
Vector 53 Occ=0.000000D+00 E= 4.968262D-01
MO Center= -1.7D+00, -1.6D-01, -2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.543631 2 C s 19 2.492918 1 S px
22 1.855063 1 S s 119 -1.836941 4 Cl s
21 1.443182 1 S pz 84 -1.407610 3 Cl s
50 1.395323 2 C px 25 -1.015514 1 S pz
23 -0.996176 1 S px 136 -0.782615 5 H s
Vector 54 Occ=0.000000D+00 E= 5.525976D-01
MO Center= -6.0D-01, 4.3D-02, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.753206 2 C s 119 -7.047897 4 Cl s
84 -6.061452 3 Cl s 22 -4.425215 1 S s
51 -4.371838 2 C py 135 -2.158529 5 H s
20 -1.589459 1 S py 50 1.484535 2 C px
136 1.451125 5 H s 24 1.188147 1 S py
Vector 55 Occ=0.000000D+00 E= 5.612686D-01
MO Center= -1.2D-01, -2.3D-01, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.482311 2 C s 84 -3.053173 3 Cl s
87 -1.349207 3 Cl pz 52 -1.249348 2 C pz
22 -1.029847 1 S s 118 1.024350 4 Cl pz
21 -0.991742 1 S pz 83 0.875016 3 Cl pz
116 0.804254 4 Cl px 48 0.750271 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.790135D-01
MO Center= -9.3D-01, -3.1D-02, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.760497 3 Cl s 52 1.644755 2 C pz
119 -1.616742 4 Cl s 117 -0.560645 4 Cl py
22 0.537972 1 S s 83 0.529434 3 Cl pz
49 -0.521319 2 C s 82 0.431612 3 Cl py
32 -0.429405 1 S d -1 51 -0.361378 2 C py
Vector 57 Occ=0.000000D+00 E= 5.884718D-01
MO Center= 6.1D-01, -1.5D-01, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.233527 1 S s 45 -1.461468 2 C s
83 1.257403 3 Cl pz 135 -1.213555 5 H s
84 -1.038066 3 Cl s 87 -0.830515 3 Cl pz
117 0.790404 4 Cl py 19 0.783247 1 S px
118 -0.781108 4 Cl pz 119 -0.781963 4 Cl s
Vector 58 Occ=0.000000D+00 E= 6.050134D-01
MO Center= 4.6D-01, 2.0D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.332193 3 Cl pz 118 1.245110 4 Cl pz
84 1.219698 3 Cl s 52 1.102822 2 C pz
122 -0.735486 4 Cl pz 119 -0.688118 4 Cl s
49 -0.617911 2 C s 117 -0.580559 4 Cl py
87 -0.473263 3 Cl pz 86 0.449702 3 Cl py
Vector 59 Occ=0.000000D+00 E= 6.236368D-01
MO Center= -8.2D-01, -3.2D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.782204 2 C s 119 -4.219851 4 Cl s
84 -4.049202 3 Cl s 135 -3.759051 5 H s
20 -3.060517 1 S py 51 -2.713959 2 C py
22 -2.438054 1 S s 136 1.987409 5 H s
24 1.687667 1 S py 21 -1.057476 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.441814D-01
MO Center= 4.4D-01, -3.0D-02, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.046052 2 C s 119 -2.459297 4 Cl s
84 -2.414458 3 Cl s 22 1.615922 1 S s
45 1.551500 2 C s 81 1.219519 3 Cl px
116 1.191477 4 Cl px 51 -0.966409 2 C py
23 0.863581 1 S px 135 -0.849691 5 H s
Vector 61 Occ=0.000000D+00 E= 6.475968D-01
MO Center= 2.6D-01, 4.2D-02, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.564197 2 C s 84 -1.956662 3 Cl s
50 1.898351 2 C px 119 -1.844054 4 Cl s
46 -1.511342 2 C px 6 -1.068776 1 S s
118 -0.988327 4 Cl pz 122 0.958336 4 Cl pz
51 -0.952002 2 C py 87 -0.905503 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.517856D-01
MO Center= 2.6D-01, -7.2D-02, -3.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.781350 2 C s 119 -3.302174 4 Cl s
84 -3.215594 3 Cl s 135 -2.829008 5 H s
136 2.357763 5 H s 51 -2.335232 2 C py
20 -2.134244 1 S py 22 -1.976938 1 S s
24 1.603270 1 S py 83 -1.014743 3 Cl pz
Vector 63 Occ=0.000000D+00 E= 6.568171D-01
MO Center= 7.8D-01, -1.3D-02, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.598910 2 C s 116 -1.502679 4 Cl px
81 1.440203 3 Cl px 120 1.331371 4 Cl px
85 -1.078030 3 Cl px 25 0.662416 1 S pz
87 -0.657068 3 Cl pz 119 -0.624896 4 Cl s
84 -0.607883 3 Cl s 83 0.603571 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.592766D-01
MO Center= 4.4D-01, 2.9D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.123405 2 C s 22 -3.284321 1 S s
84 -2.773850 3 Cl s 119 -2.617042 4 Cl s
51 -2.397082 2 C py 45 -1.243770 2 C s
122 1.198374 4 Cl pz 135 -1.097772 5 H s
136 1.063666 5 H s 117 -0.997404 4 Cl py
Vector 65 Occ=0.000000D+00 E= 6.623059D-01
MO Center= 6.5D-01, 2.7D-02, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.651878 3 Cl py 117 -1.325169 4 Cl py
86 -1.306605 3 Cl py 49 -1.151093 2 C s
121 1.015135 4 Cl py 52 -0.957956 2 C pz
119 0.949975 4 Cl s 79 -0.721236 3 Cl py
51 0.680678 2 C py 48 0.668698 2 C pz
Vector 66 Occ=0.000000D+00 E= 6.998829D-01
MO Center= 3.2D-01, 1.4D-01, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.338795 2 C pz 52 -0.755151 2 C pz
49 0.688480 2 C s 119 -0.633264 4 Cl s
83 0.589529 3 Cl pz 118 0.535380 4 Cl pz
25 0.451759 1 S pz 117 -0.430655 4 Cl py
47 -0.426274 2 C py 93 0.425737 3 Cl d -2
Vector 67 Occ=0.000000D+00 E= 7.049073D-01
MO Center= 2.5D-01, 3.2D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.839458 2 C s 22 -4.118590 1 S s
136 1.718466 5 H s 84 -1.452201 3 Cl s
119 -1.382278 4 Cl s 51 -0.954140 2 C py
6 0.907576 1 S s 23 -0.837587 1 S px
24 0.775059 1 S py 20 -0.733770 1 S py
Vector 68 Occ=0.000000D+00 E= 7.426435D-01
MO Center= 6.0D-01, 3.2D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.819695 3 Cl s 48 0.607148 2 C pz
117 -0.509500 4 Cl py 97 0.490357 3 Cl d 2
49 -0.464307 2 C s 129 0.433225 4 Cl d -1
83 0.404191 3 Cl pz 119 -0.373509 4 Cl s
21 0.362121 1 S pz 82 0.352419 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.577981D-01
MO Center= 1.0D-01, 1.1D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.598363 1 S s 119 -2.936961 4 Cl s
49 2.788603 2 C s 84 -2.544507 3 Cl s
46 1.123407 2 C px 136 -1.123711 5 H s
50 1.023118 2 C px 19 0.994498 1 S px
6 -0.765565 1 S s 118 0.724398 4 Cl pz
Vector 70 Occ=0.000000D+00 E= 7.697343D-01
MO Center= 2.8D-01, 2.5D-01, -4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.475245 3 Cl s 119 -1.820983 4 Cl s
48 1.759090 2 C pz 83 0.828500 3 Cl pz
118 0.769547 4 Cl pz 81 -0.699419 3 Cl px
87 0.654990 3 Cl pz 116 0.653065 4 Cl px
47 -0.558633 2 C py 44 -0.471984 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.050457D-01
MO Center= -9.5D-01, -1.8D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.551243 2 C s 6 2.371243 1 S s
119 1.970592 4 Cl s 22 -1.944996 1 S s
84 1.913328 3 Cl s 50 -1.526143 2 C px
46 1.318729 2 C px 51 1.148300 2 C py
5 -1.000759 1 S s 24 -0.625263 1 S py
Vector 72 Occ=0.000000D+00 E= 8.746013D-01
MO Center= -1.1D-01, -8.9D-02, 6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.787969 1 S pz 117 0.721873 4 Cl py
84 -0.699688 3 Cl s 116 0.701800 4 Cl px
48 -0.677110 2 C pz 119 0.677720 4 Cl s
81 -0.663962 3 Cl px 25 -0.650402 1 S pz
46 -0.637503 2 C px 120 -0.639473 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.816660D-01
MO Center= -1.1D-01, 1.9D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.176260 2 C px 6 2.120891 1 S s
83 -0.769258 3 Cl pz 19 0.642745 1 S px
5 -0.629013 1 S s 20 0.618650 1 S py
16 0.567467 1 S px 95 -0.553792 3 Cl d 0
84 -0.469773 3 Cl s 21 0.459453 1 S pz
Vector 74 Occ=0.000000D+00 E= 8.910572D-01
MO Center= -4.1D-01, 8.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.670178 2 C s 84 -6.670135 3 Cl s
119 -6.138711 4 Cl s 51 -2.938793 2 C py
6 -2.639062 1 S s 22 -2.558415 1 S s
47 -2.137425 2 C py 87 -1.634761 3 Cl pz
50 1.055745 2 C px 52 -1.028020 2 C pz
Vector 75 Occ=0.000000D+00 E= 8.946852D-01
MO Center= 5.6D-01, 1.4D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.490973 2 C s 119 -2.869448 4 Cl s
116 0.792587 4 Cl px 122 0.793532 4 Cl pz
48 0.749675 2 C pz 47 -0.732448 2 C py
51 -0.729430 2 C py 81 -0.611844 3 Cl px
82 0.601263 3 Cl py 6 -0.539113 1 S s
Vector 76 Occ=0.000000D+00 E= 9.547438D-01
MO Center= -3.2D-01, 8.5D-02, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.323239 2 C s 84 -3.087519 3 Cl s
119 -2.558916 4 Cl s 50 1.674292 2 C px
46 -1.284606 2 C px 24 1.175048 1 S py
20 -1.137667 1 S py 45 1.044810 2 C s
134 -0.883666 5 H s 87 -0.803797 3 Cl pz
Vector 77 Occ=0.000000D+00 E= 9.640564D-01
MO Center= -1.0D-01, 2.5D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.092857 4 Cl s 52 -1.864447 2 C pz
48 1.831707 2 C pz 84 -1.419647 3 Cl s
49 -1.252343 2 C s 103 -1.240444 4 Cl s
68 1.005537 3 Cl s 51 0.919576 2 C py
121 0.758181 4 Cl py 44 -0.619722 2 C pz
Vector 78 Occ=0.000000D+00 E= 9.780106D-01
MO Center= -5.1D-01, 1.5D-02, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.293996 1 S s 84 -2.122530 3 Cl s
6 -2.026223 1 S s 119 -1.570398 4 Cl s
46 -1.402986 2 C px 50 1.385061 2 C px
134 1.217646 5 H s 49 1.199348 2 C s
135 -1.079165 5 H s 45 1.035224 2 C s
Vector 79 Occ=0.000000D+00 E= 1.037060D+00
MO Center= -1.5D+00, -1.8D-02, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.740060 2 C s 6 -5.092655 1 S s
119 -4.987459 4 Cl s 84 -4.671283 3 Cl s
51 -3.644196 2 C py 22 -3.519939 1 S s
5 2.193215 1 S s 19 -1.847997 1 S px
52 -1.044463 2 C pz 122 1.000510 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.064928D+00
MO Center= -1.0D+00, -7.5D-01, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.220524 3 Cl s 49 2.151400 2 C s
52 -1.215857 2 C pz 142 -1.070175 5 H pz
48 0.773411 2 C pz 119 0.591659 4 Cl s
32 -0.558289 1 S d -1 118 -0.533739 4 Cl pz
68 0.526613 3 Cl s 6 -0.515205 1 S s
Vector 81 Occ=0.000000D+00 E= 1.107813D+00
MO Center= -9.8D-01, -5.1D-01, -3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.485841 2 C s 119 -4.492265 4 Cl s
84 -4.037458 3 Cl s 51 -2.435040 2 C py
22 -1.949522 1 S s 50 1.430443 2 C px
45 -1.325336 2 C s 87 -1.079279 3 Cl pz
140 -1.070283 5 H px 122 0.960423 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.188028D+00
MO Center= -3.0D-01, 2.7D-01, -6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.114207 2 C s 22 -6.533861 1 S s
45 -4.641725 2 C s 51 -2.685803 2 C py
6 2.552685 1 S s 23 -2.452434 1 S px
119 -2.126906 4 Cl s 84 -2.097182 3 Cl s
41 1.962960 2 C s 19 1.190465 1 S px
Vector 83 Occ=0.000000D+00 E= 1.266905D+00
MO Center= -8.7D-02, 3.3D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.609735 2 C s 119 -2.612662 4 Cl s
22 -2.378590 1 S s 84 -1.705481 3 Cl s
51 -1.606691 2 C py 47 -1.284791 2 C py
68 -0.886551 3 Cl s 45 -0.870621 2 C s
62 -0.841509 2 C d 2 23 -0.694332 1 S px
Vector 84 Occ=0.000000D+00 E= 1.289790D+00
MO Center= 8.4D-02, 4.1D-01, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.689737 3 Cl s 49 -2.065484 2 C s
103 1.510939 4 Cl s 119 -1.484336 4 Cl s
102 -1.241820 4 Cl s 68 -1.214623 3 Cl s
52 1.069427 2 C pz 67 0.992314 3 Cl s
61 -0.931988 2 C d 1 87 0.889067 3 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.308941D+00
MO Center= 1.0D-01, 2.8D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.529051 3 Cl s 68 -1.363464 3 Cl s
67 1.316730 3 Cl s 119 -1.151835 4 Cl s
103 0.796177 4 Cl s 102 -0.784376 4 Cl s
59 -0.685117 2 C d -1 87 0.684967 3 Cl pz
49 -0.566577 2 C s 62 -0.561381 2 C d 2
Vector 86 Occ=0.000000D+00 E= 1.310314D+00
MO Center= 3.4D-02, 3.3D-01, -7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.346351 4 Cl s 49 -1.169081 2 C s
103 -1.048067 4 Cl s 102 1.016369 4 Cl s
60 0.931112 2 C d 0 84 -0.666392 3 Cl s
68 0.597789 3 Cl s 67 -0.581391 3 Cl s
22 0.439759 1 S s 122 -0.434483 4 Cl pz
Vector 87 Occ=0.000000D+00 E= 1.443876D+00
MO Center= 4.1D-02, 1.7D-01, -9.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.701317 2 C s 6 -3.953983 1 S s
103 -2.382753 4 Cl s 68 -2.343166 3 Cl s
49 2.302966 2 C s 47 -2.062331 2 C py
16 -1.653006 1 S px 41 -1.658252 2 C s
102 1.370224 4 Cl s 46 -1.347643 2 C px
Vector 88 Occ=0.000000D+00 E= 1.508601D+00
MO Center= -8.1D-01, -3.2D-01, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.953922 2 C s 46 -3.057284 2 C px
17 -2.514617 1 S py 119 -2.339461 4 Cl s
84 -2.141012 3 Cl s 135 -2.074803 5 H s
141 -1.935795 5 H py 134 -1.854217 5 H s
20 -1.576063 1 S py 103 1.574917 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.532009D+00
MO Center= 1.1D-01, 5.0D-01, -6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.635317 2 C pz 68 3.477501 3 Cl s
103 -3.155567 4 Cl s 84 -1.597128 3 Cl s
61 -1.525185 2 C d 1 52 -1.512585 2 C pz
119 1.376555 4 Cl s 83 1.295514 3 Cl pz
67 -1.184928 3 Cl s 47 -1.090828 2 C py
Vector 90 Occ=0.000000D+00 E= 1.542603D+00
MO Center= -3.4D-01, -2.5D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.440293 2 C s 6 2.900761 1 S s
103 -2.868447 4 Cl s 46 2.806293 2 C px
22 -2.779142 1 S s 68 -2.687626 3 Cl s
45 2.338292 2 C s 135 -1.958488 5 H s
141 -1.617288 5 H py 134 -1.373334 5 H s
Vector 91 Occ=0.000000D+00 E= 1.916636D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.011037 1 S pz 15 -1.711223 1 S pz
21 -1.282010 1 S pz 17 -0.703116 1 S py
25 0.668801 1 S pz 48 -0.652759 2 C pz
14 0.594861 1 S py 20 0.438233 1 S py
12 0.390952 1 S pz 103 0.336539 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.984069D+00
MO Center= -1.8D+00, -2.5D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.385753 2 C s 17 2.526276 1 S py
119 -2.341509 4 Cl s 84 -2.302114 3 Cl s
6 -2.124397 1 S s 16 -1.841574 1 S px
134 1.640991 5 H s 14 -1.480710 1 S py
20 -1.392328 1 S py 51 -1.307792 2 C py
Vector 93 Occ=0.000000D+00 E= 2.111254D+00
MO Center= -1.7D+00, -8.6D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.625392 1 S px 22 -2.586757 1 S s
45 -2.329275 2 C s 6 2.182990 1 S s
17 2.066846 1 S py 46 1.570741 2 C px
13 -1.514086 1 S px 50 -1.089086 2 C px
14 -1.034627 1 S py 47 1.039155 2 C py
Vector 94 Occ=0.000000D+00 E= 2.401154D+00
MO Center= -1.6D+00, -9.6D-02, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.724413 1 S d -1 28 0.591290 1 S d 0
119 -0.562767 4 Cl s 32 -0.531181 1 S d -1
84 0.461419 3 Cl s 33 -0.454810 1 S d 0
29 0.413220 1 S d 1 52 0.391312 2 C pz
30 0.347248 1 S d 2 34 -0.305079 1 S d 1
Vector 95 Occ=0.000000D+00 E= 2.407179D+00
MO Center= -1.5D+00, -8.3D-02, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.332969 2 C s 6 0.979544 1 S s
84 -0.982430 3 Cl s 134 -0.956738 5 H s
119 -0.931959 4 Cl s 27 -0.714880 1 S d -1
32 0.683120 1 S d -1 51 -0.681790 2 C py
28 0.646472 1 S d 0 33 -0.596034 1 S d 0
Vector 96 Occ=0.000000D+00 E= 2.428023D+00
MO Center= -1.1D+00, -1.2D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.834153 1 S d 1 34 -0.654143 1 S d 1
110 -0.546420 4 Cl px 113 0.520003 4 Cl px
75 0.373436 3 Cl px 48 -0.357474 2 C pz
27 -0.354076 1 S d -1 78 -0.333163 3 Cl px
114 0.328586 4 Cl py 116 -0.328635 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.469407D+00
MO Center= 7.3D-01, 5.1D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.240639 3 Cl py 76 1.167038 3 Cl py
115 1.146009 4 Cl pz 112 -1.071317 4 Cl pz
82 0.785151 3 Cl py 118 -0.760561 4 Cl pz
114 0.739148 4 Cl py 111 -0.700464 4 Cl py
78 0.585218 3 Cl px 75 -0.558052 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.484079D+00
MO Center= 4.7D-01, 9.5D-02, -3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.333660 2 C s 79 1.005586 3 Cl py
78 0.961953 3 Cl px 76 -0.938393 3 Cl py
75 -0.886708 3 Cl px 114 0.882961 4 Cl py
111 -0.825448 4 Cl py 113 0.749885 4 Cl px
119 -0.713668 4 Cl s 84 -0.703776 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.498834D+00
MO Center= -8.7D-01, -1.6D-01, -5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.418649 2 C s 114 0.804549 4 Cl py
111 -0.749383 4 Cl py 22 -0.709667 1 S s
35 0.673605 1 S d 2 30 -0.657824 1 S d 2
135 -0.594393 5 H s 51 -0.544715 2 C py
117 -0.498601 4 Cl py 45 -0.490565 2 C s
Vector 100 Occ=0.000000D+00 E= 2.504998D+00
MO Center= 4.7D-01, 4.2D-02, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.133560 4 Cl py 80 1.104656 3 Cl pz
111 1.003605 4 Cl py 77 -0.973562 3 Cl pz
79 0.792533 3 Cl py 76 -0.717211 3 Cl py
117 0.591089 4 Cl py 115 0.580831 4 Cl pz
83 -0.573645 3 Cl pz 113 -0.530607 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.518071D+00
MO Center= 4.9D-01, -9.5D-03, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.085195 2 C s 22 -1.026670 1 S s
78 -1.026722 3 Cl px 113 -1.000113 4 Cl px
75 0.939391 3 Cl px 110 0.909345 4 Cl px
79 0.876998 3 Cl py 76 -0.806438 3 Cl py
119 -0.782313 4 Cl s 84 -0.773744 3 Cl s
Vector 102 Occ=0.000000D+00 E= 2.567878D+00
MO Center= -1.5D-01, -1.1D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.435195 5 H s 17 1.128879 1 S py
46 1.040259 2 C px 49 1.028508 2 C s
80 -0.818655 3 Cl pz 115 0.809191 4 Cl pz
45 -0.799388 2 C s 31 0.746063 1 S d -2
77 0.698185 3 Cl pz 112 -0.694827 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.596424D+00
MO Center= 6.5D-01, 3.3D-02, -2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.039777 3 Cl px 113 1.023934 4 Cl px
48 1.002441 2 C pz 52 -0.920619 2 C pz
80 0.920356 3 Cl pz 84 -0.908320 3 Cl s
119 0.858375 4 Cl s 75 0.823915 3 Cl px
110 -0.809650 4 Cl px 115 0.712360 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.601975D+00
MO Center= 2.0D-01, 4.0D-02, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.181071 2 C s 84 -1.252749 3 Cl s
119 -1.247954 4 Cl s 134 -0.889964 5 H s
50 0.842250 2 C px 46 -0.800014 2 C px
17 -0.744033 1 S py 31 -0.715488 1 S d -2
51 -0.618263 2 C py 45 0.598395 2 C s
Vector 105 Occ=0.000000D+00 E= 2.620001D+00
MO Center= 6.2D-01, -1.6D-01, 6.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.805788 2 C s 22 -0.725751 1 S s
127 -0.547637 4 Cl d 2 124 0.449588 4 Cl d -1
126 -0.429613 4 Cl d 1 78 0.422650 3 Cl px
115 -0.401621 4 Cl pz 79 0.363252 3 Cl py
132 0.357184 4 Cl d 2 75 -0.355126 3 Cl px
Vector 106 Occ=0.000000D+00 E= 2.620361D+00
MO Center= 4.0D-01, 2.0D-01, -7.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.947335 1 S s 49 -0.683296 2 C s
92 0.659548 3 Cl d 2 80 -0.611865 3 Cl pz
114 -0.547704 4 Cl py 77 0.499785 3 Cl pz
31 -0.489646 1 S d -2 91 -0.487307 3 Cl d 1
111 0.479303 4 Cl py 135 -0.469945 5 H s
Vector 107 Occ=0.000000D+00 E= 2.631156D+00
MO Center= 5.8D-01, 1.6D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.750733 2 C pz 78 -0.590414 3 Cl px
113 0.570947 4 Cl px 88 0.482626 3 Cl d -2
75 0.460275 3 Cl px 89 0.459933 3 Cl d -1
110 -0.444237 4 Cl px 124 0.402579 4 Cl d -1
34 0.360634 1 S d 1 103 -0.345015 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.691764D+00
MO Center= 1.3D-01, 4.4D-02, -7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.407132 2 C s 17 -1.082652 1 S py
6 -1.035851 1 S s 46 -0.978182 2 C px
134 -0.952752 5 H s 16 -0.887749 1 S px
119 0.869366 4 Cl s 49 -0.860137 2 C s
84 0.747521 3 Cl s 31 -0.710732 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.715426D+00
MO Center= 5.5D-01, 8.4D-02, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.588111 4 Cl d 2 48 -0.506254 2 C pz
89 0.506898 3 Cl d -1 119 -0.481952 4 Cl s
132 -0.455599 4 Cl d 2 94 -0.408248 3 Cl d -1
88 -0.390209 3 Cl d -2 78 0.336099 3 Cl px
92 -0.331735 3 Cl d 2 29 0.325592 1 S d 1
Vector 110 Occ=0.000000D+00 E= 2.738363D+00
MO Center= 3.4D-01, -8.8D-02, -7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.585257 2 C s 6 -1.990044 1 S s
119 -1.901424 4 Cl s 84 -1.852327 3 Cl s
22 -1.673338 1 S s 51 -1.232627 2 C py
47 -1.128764 2 C py 134 1.091818 5 H s
16 -0.952690 1 S px 45 0.905344 2 C s
Vector 111 Occ=0.000000D+00 E= 2.752661D+00
MO Center= 6.5D-01, 1.3D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.262134 2 C s 84 -1.939212 3 Cl s
119 -1.882478 4 Cl s 46 -1.143842 2 C px
50 0.943582 2 C px 51 -0.856284 2 C py
6 -0.753796 1 S s 134 0.642410 5 H s
135 -0.626936 5 H s 80 0.611385 3 Cl pz
Vector 112 Occ=0.000000D+00 E= 2.786433D+00
MO Center= 6.2D-01, 1.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.191433 2 C pz 52 -0.633328 2 C pz
103 -0.633541 4 Cl s 68 0.610881 3 Cl s
125 -0.579453 4 Cl d 0 115 0.552746 4 Cl pz
84 -0.492269 3 Cl s 80 0.479896 3 Cl pz
130 0.471544 4 Cl d 0 91 -0.451534 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.804211D+00
MO Center= 6.1D-01, 1.7D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.227286 2 C pz 68 0.822303 3 Cl s
103 -0.825965 4 Cl s 83 0.676158 3 Cl pz
119 -0.658193 4 Cl s 90 -0.599171 3 Cl d 0
84 0.562501 3 Cl s 95 0.562009 3 Cl d 0
118 0.513297 4 Cl pz 124 -0.480714 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.853703D+00
MO Center= -5.1D-01, -4.1D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.295268 2 C s 134 2.297892 5 H s
6 -1.865607 1 S s 45 1.722863 2 C s
84 -1.251179 3 Cl s 119 -1.250021 4 Cl s
135 -1.120535 5 H s 133 -1.102164 5 H s
47 -0.837916 2 C py 16 -0.715889 1 S px
Vector 115 Occ=0.000000D+00 E= 2.945711D+00
MO Center= -2.6D-01, -3.6D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.243420 2 C s 134 -2.566730 5 H s
45 2.302696 2 C s 17 -1.448341 1 S py
22 -1.416732 1 S s 68 -1.410534 3 Cl s
103 -1.375160 4 Cl s 47 -1.288969 2 C py
119 -0.955044 4 Cl s 84 -0.927593 3 Cl s
Vector 116 Occ=0.000000D+00 E= 3.186343D+00
MO Center= -2.3D-01, 5.3D-01, 3.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.413617 2 C s 45 -3.355886 2 C s
22 -1.810413 1 S s 6 1.643390 1 S s
43 1.592066 2 C py 16 1.378494 1 S px
119 -1.285298 4 Cl s 84 -1.207206 3 Cl s
39 -1.085374 2 C py 42 0.737751 2 C px
Vector 117 Occ=0.000000D+00 E= 3.350747D+00
MO Center= -5.6D-02, 5.3D-01, -4.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.735764 2 C px 68 -1.338695 3 Cl s
45 1.149499 2 C s 38 -1.136475 2 C px
80 -1.141266 3 Cl pz 103 -1.138854 4 Cl s
6 0.967003 1 S s 49 -0.944548 2 C s
46 0.804476 2 C px 16 0.789929 1 S px
Vector 118 Occ=0.000000D+00 E= 3.378841D+00
MO Center= 2.9D-02, 5.3D-01, 2.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.624804 2 C pz 103 -1.612323 4 Cl s
68 1.478938 3 Cl s 40 -1.096551 2 C pz
80 1.101426 3 Cl pz 61 -1.031504 2 C d 1
48 0.972792 2 C pz 113 0.864812 4 Cl px
114 -0.856638 4 Cl py 115 0.848808 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.587830D+00
MO Center= -2.0D-01, 5.4D-01, -6.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.326190 2 C s 57 -1.040353 2 C d 2
62 0.737281 2 C d 2 45 -0.728696 2 C s
22 -0.514869 1 S s 84 -0.490967 3 Cl s
119 -0.461217 4 Cl s 47 0.458421 2 C py
134 0.413249 5 H s 68 0.408215 3 Cl s
Vector 120 Occ=0.000000D+00 E= 3.633384D+00
MO Center= -1.6D-01, 6.6D-01, -1.2D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.869032 3 Cl s 80 0.709936 3 Cl pz
54 0.701999 2 C d -1 58 0.610953 2 C d -2
46 -0.589736 2 C px 84 -0.584508 3 Cl s
49 0.580123 2 C s 55 -0.577357 2 C d 0
59 -0.561964 2 C d -1 53 -0.526825 2 C d -2
Vector 121 Occ=0.000000D+00 E= 3.637555D+00
MO Center= -1.4D-01, 6.4D-01, 9.6D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.925538 4 Cl s 55 -0.753864 2 C d 0
56 0.743011 2 C d 1 48 -0.692184 2 C pz
60 0.633897 2 C d 0 115 -0.580153 4 Cl pz
59 0.530101 2 C d -1 119 -0.503967 4 Cl s
113 -0.458158 4 Cl px 68 -0.404206 3 Cl s
Vector 122 Occ=0.000000D+00 E= 3.733343D+00
MO Center= -1.6D-01, 6.4D-01, 2.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.579750 2 C px 6 1.404889 1 S s
58 -1.077909 2 C d -2 53 0.976358 2 C d -2
22 -0.751484 1 S s 49 -0.736890 2 C s
68 -0.705638 3 Cl s 84 0.708043 3 Cl s
16 0.684328 1 S px 119 0.667223 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739832D+00
MO Center= -1.7D-01, 6.5D-01, 3.0D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.133079 2 C pz 103 -0.788368 4 Cl s
54 0.746463 2 C d -1 59 -0.701637 2 C d -1
56 0.684266 2 C d 1 61 -0.611246 2 C d 1
68 0.599659 3 Cl s 119 0.446129 4 Cl s
55 0.400926 2 C d 0 53 0.391337 2 C d -2
Vector 124 Occ=0.000000D+00 E= 3.941908D+00
MO Center= -1.3D+00, -1.4D+00, -6.4D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.178741 5 H pz 84 -0.779260 3 Cl s
142 -0.781488 5 H pz 119 0.502911 4 Cl s
138 -0.412443 5 H py 52 -0.372677 2 C pz
49 0.350743 2 C s 141 0.273268 5 H py
21 0.203160 1 S pz 87 -0.156863 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.996828D+00
MO Center= -1.3D+00, -1.3D+00, -6.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.282669 2 C s 6 -1.629384 1 S s
137 1.083425 5 H px 140 -0.854775 5 H px
119 -0.841950 4 Cl s 84 -0.806978 3 Cl s
135 0.775442 5 H s 141 0.760716 5 H py
138 -0.620429 5 H py 16 -0.551198 1 S px
Vector 126 Occ=0.000000D+00 E= 4.093524D+00
MO Center= -1.3D+00, -1.2D+00, -6.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.801139 2 C s 119 -1.795823 4 Cl s
84 -1.711941 3 Cl s 22 -1.345658 1 S s
51 -1.144428 2 C py 135 -1.148184 5 H s
141 -1.119998 5 H py 138 1.046950 5 H py
47 -0.628828 2 C py 137 0.592769 5 H px
Vector 127 Occ=0.000000D+00 E= 8.259873D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.012340 1 S s 49 -2.903054 2 C s
3 -2.561206 1 S s 5 -1.882638 1 S s
84 1.144696 3 Cl s 119 1.141114 4 Cl s
6 1.055800 1 S s 51 0.756015 2 C py
2 0.456608 1 S s 19 0.353562 1 S px
Vector 128 Occ=0.000000D+00 E= 1.012203D+01
MO Center= 7.7D-01, 1.7D-01, -5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.519822 3 Cl s 65 -2.123279 3 Cl s
101 -1.935266 4 Cl s 100 1.631240 4 Cl s
67 -1.599943 3 Cl s 68 1.305006 3 Cl s
102 1.219928 4 Cl s 119 1.117605 4 Cl s
84 -1.093536 3 Cl s 103 -0.957262 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012843D+01
MO Center= 7.8D-01, -5.9D-02, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.525232 4 Cl s 49 -2.273745 2 C s
100 -2.124530 4 Cl s 66 1.941237 3 Cl s
102 -1.644743 4 Cl s 65 -1.632605 3 Cl s
22 1.609063 1 S s 103 1.503422 4 Cl s
67 -1.274110 3 Cl s 68 1.207148 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769476D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.301169 1 S pz 9 -1.145038 1 S pz
15 -0.903564 1 S pz 18 0.585459 1 S pz
11 -0.454102 1 S py 8 0.399613 1 S py
21 -0.342759 1 S pz 14 0.315432 1 S py
17 -0.205350 1 S py 25 0.184865 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778893D+01
MO Center= -1.8D+00, -1.4D-01, -2.1D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.604322 2 C s 11 1.108441 1 S py
8 -0.969304 1 S py 14 -0.807754 1 S py
10 -0.737535 1 S px 17 0.713402 1 S py
7 0.644756 1 S px 119 -0.640848 4 Cl s
84 -0.632436 3 Cl s 13 0.536679 1 S px
Vector 132 Occ=0.000000D+00 E= 1.793252D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.192457 1 S px 7 -1.030912 1 S px
13 -0.939901 1 S px 16 0.930181 1 S px
45 -0.833972 2 C s 6 0.744417 1 S s
11 0.709635 1 S py 22 -0.633569 1 S s
17 0.627406 1 S py 8 -0.613471 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365405D+01
MO Center= -1.9D-01, 6.9D-01, 4.8D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182561 2 C s 36 2.026528 2 C s
49 1.967593 2 C s 45 -0.875982 2 C s
22 -0.797925 1 S s 41 0.589668 2 C s
84 -0.566306 3 Cl s 119 -0.566752 4 Cl s
51 -0.424345 2 C py 23 -0.273370 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612672D+01
MO Center= 7.7D-01, 4.4D-02, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.077957 3 Cl py 70 2.056581 3 Cl py
109 -1.933327 4 Cl pz 106 -1.913267 4 Cl pz
76 -1.458802 3 Cl py 112 1.355336 4 Cl pz
108 -1.311704 4 Cl py 105 -1.298332 4 Cl py
111 0.922227 4 Cl py 72 -0.857098 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.620834D+01
MO Center= 8.0D-01, -3.1D-01, 1.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.703052 4 Cl py 105 2.677366 4 Cl py
107 1.901809 4 Cl px 111 -1.910162 4 Cl py
104 1.883634 4 Cl px 110 -1.342968 4 Cl px
114 1.015626 4 Cl py 73 0.922419 3 Cl py
70 0.913565 3 Cl py 49 0.807490 2 C s
Vector 136 Occ=0.000000D+00 E= 2.621452D+01
MO Center= 7.5D-01, 4.1D-01, -1.3D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.297540 3 Cl py 70 2.275853 3 Cl py
72 1.876404 3 Cl px 69 1.858595 3 Cl px
76 -1.624608 3 Cl py 74 1.407997 3 Cl pz
71 1.394661 3 Cl pz 75 -1.326066 3 Cl px
77 -0.994799 3 Cl pz 79 0.866202 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.624723D+01
MO Center= 7.8D-01, 7.7D-02, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.057570 3 Cl px 69 2.038712 3 Cl px
107 1.868579 4 Cl px 104 1.851440 4 Cl px
75 -1.457420 3 Cl px 109 -1.320240 4 Cl pz
110 -1.323245 4 Cl px 106 -1.308367 4 Cl pz
73 -1.167679 3 Cl py 70 -1.157022 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.700943D+01
MO Center= 7.6D-01, 6.9D-02, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.899592 3 Cl pz 74 1.903139 3 Cl pz
104 1.641491 4 Cl px 107 1.644687 4 Cl px
69 -1.594357 3 Cl px 72 -1.597460 3 Cl px
106 1.470341 4 Cl pz 109 1.473188 4 Cl pz
77 -1.440660 3 Cl pz 110 -1.242278 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.728145D+01
MO Center= 7.6D-01, 6.9D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.297611 3 Cl pz 74 2.296952 3 Cl pz
106 -1.982465 4 Cl pz 109 -1.981981 4 Cl pz
77 -1.762501 3 Cl pz 112 1.519406 4 Cl pz
80 1.195119 3 Cl pz 45 -1.096614 2 C s
105 1.091993 4 Cl py 108 1.091594 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895603D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880537 1 S s 1 -1.538767 1 S s
3 -1.364701 1 S s 4 0.910420 1 S s
49 -0.651990 2 C s 5 -0.414536 1 S s
84 0.264671 3 Cl s 119 0.264365 4 Cl s
6 0.241795 1 S s 51 0.170905 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162227D+02
MO Center= 7.7D-01, 9.9D-02, -3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.423938 3 Cl s 99 -1.284981 4 Cl s
63 -1.145133 3 Cl s 65 -1.079437 3 Cl s
98 1.033384 4 Cl s 100 0.974089 4 Cl s
66 0.736638 3 Cl s 101 -0.664702 4 Cl s
67 -0.342604 3 Cl s 102 0.308460 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162389D+02
MO Center= 7.7D-01, 1.0D-02, -2.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.424079 4 Cl s 64 1.285110 3 Cl s
98 -1.145164 4 Cl s 100 -1.080263 4 Cl s
63 -1.033412 3 Cl s 65 -0.974858 3 Cl s
101 0.738627 4 Cl s 66 0.666617 3 Cl s
49 -0.517967 2 C s 22 0.371768 1 S s
center of mass
--------------
x = -0.10583639 y = 0.10265536 z = -0.30289958
moments of inertia (a.u.)
------------------
569.947552441155 -38.842181551676 -20.216175355253
-38.842181551676 1010.772808104000 142.203192057170
-20.216175355253 142.203192057170 592.797039364295
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.033099 4.425733 4.425733 -8.818367
1 0 1 0 -0.704958 -2.610999 -2.610999 4.517039
1 0 0 1 0.095522 8.904903 8.904903 -17.714284
2 2 0 0 -42.166800 -151.297159 -151.297159 260.427517
2 1 1 0 0.367768 -10.811543 -10.811543 21.990854
2 1 0 1 0.081446 -6.879223 -6.879223 13.839891
2 0 2 0 -38.936100 -40.084846 -40.084846 41.233592
2 0 1 1 1.540780 35.369833 35.369833 -69.198886
2 0 0 2 -42.495483 -144.296379 -144.296379 246.097276
Line search:
step= 1.00 grad=-2.0D-03 hess= 8.0D-04 energy= -1357.286450 mode=downhill
new step= 1.23 predicted energy= -1357.286491
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 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.78242529 -0.14089338 -0.22419138
2 C 6.0000 -0.18610096 0.69205879 0.05014826
3 Cl 17.0000 0.76173223 0.49915908 -1.56310133
4 Cl 17.0000 0.79516881 -0.38165129 1.22550962
5 H 1.0000 -1.36863655 -1.37080671 -0.62633938
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.6355830108
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-8.5731752117 4.7713395683 -18.2388243816
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 604.5
Time prior to 1st pass: 604.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2863404729 -1.61D+03 3.86D-04 5.14D-04 605.9
d= 0,ls=0.0,diis 2 -1357.2864594676 -1.19D-04 1.11D-04 2.59D-05 607.2
d= 0,ls=0.0,diis 3 -1357.2864671531 -7.69D-06 3.72D-05 7.74D-06 608.6
d= 0,ls=0.0,diis 4 -1357.2864684066 -1.25D-06 1.51D-05 1.36D-06 609.9
d= 0,ls=0.0,diis 5 -1357.2864686600 -2.53D-07 7.34D-06 3.39D-07 611.3
Total DFT energy = -1357.286468660008
One electron energy = -2379.942099396626
Coulomb energy = 862.082484808512
Exchange-Corr. energy = -88.062437082671
Nuclear repulsion energy = 248.635583010777
Numeric. integr. density = 58.000003604840
Total iterative time = 6.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024818D+02
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024798D+02
MO Center= 7.6D-01, 5.0D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972699D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654398 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045277D+01
MO Center= -1.9D-01, 6.9D-01, 5.0D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564186 2 C s 37 0.464350 2 C s
49 0.030453 2 C s
Vector 5 Occ=2.000000D+00 E=-9.623673D+00
MO Center= 7.9D-01, -3.8D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616093 4 Cl s 100 0.496343 4 Cl s
99 -0.327299 4 Cl s 98 -0.121983 4 Cl s
102 0.050316 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.621723D+00
MO Center= 7.6D-01, 5.0D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616100 3 Cl s 65 0.496341 3 Cl s
64 -0.327299 3 Cl s 63 -0.121984 3 Cl s
67 0.050290 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092361D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598050 1 S s 3 0.515975 1 S s
2 -0.320417 1 S s 1 -0.119724 1 S s
5 0.046364 1 S s 49 0.037871 2 C s
Vector 8 Occ=2.000000D+00 E=-7.348032D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.791530 4 Cl pz 105 -0.701422 4 Cl py
104 0.643984 4 Cl px 109 0.214566 4 Cl pz
108 -0.190136 4 Cl py 107 0.174569 4 Cl px
112 0.029533 4 Cl pz 111 -0.026199 4 Cl py
Vector 9 Occ=2.000000D+00 E=-7.346052D+00
MO Center= 7.6D-01, 5.0D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.068557 3 Cl pz 69 -0.614783 3 Cl px
74 0.289659 3 Cl pz 72 -0.166653 3 Cl px
70 0.116024 3 Cl py 77 0.039888 3 Cl pz
73 0.031448 3 Cl py
Vector 10 Occ=2.000000D+00 E=-7.342520D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.897502 4 Cl px 106 -0.844420 4 Cl pz
107 0.243192 4 Cl px 109 -0.228809 4 Cl pz
105 -0.128885 4 Cl py 108 -0.034922 4 Cl py
110 0.032430 4 Cl px 112 -0.030510 4 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.342396D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.012884 4 Cl py 104 0.560740 4 Cl px
106 0.441375 4 Cl pz 108 0.274452 4 Cl py
107 0.151942 4 Cl px 109 0.119598 4 Cl pz
111 0.036608 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.340572D+00
MO Center= 7.6D-01, 5.0D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.865168 3 Cl px 70 -0.678325 3 Cl py
71 0.571421 3 Cl pz 72 0.234430 3 Cl px
73 -0.183802 3 Cl py 74 0.154837 3 Cl pz
75 0.031261 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.340463D+00
MO Center= 7.6D-01, 5.0D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.030314 3 Cl py 69 0.638932 3 Cl px
73 0.279176 3 Cl py 71 0.255716 3 Cl pz
72 0.173130 3 Cl px 74 0.069287 3 Cl pz
76 0.037234 3 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013967D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.647065 1 S py 8 0.346062 1 S py
12 0.212588 1 S pz 10 0.195650 1 S px
9 0.113695 1 S pz 7 0.104667 1 S px
14 0.051167 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011101D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.681141 1 S px 7 0.364629 1 S px
11 -0.186951 1 S py 8 -0.100051 1 S py
12 -0.058280 1 S pz 13 0.053091 1 S px
9 -0.031191 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007725D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673875 1 S pz 9 0.361052 1 S pz
11 -0.220529 1 S py 8 -0.118157 1 S py
15 0.050425 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.822195D-01
MO Center= 3.3D-01, 1.4D-01, -9.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.352726 4 Cl s 67 0.337779 3 Cl s
103 0.323754 4 Cl s 68 0.310082 3 Cl s
49 -0.305930 2 C s 101 -0.239861 4 Cl s
41 0.235014 2 C s 66 -0.229821 3 Cl s
5 0.167424 1 S s 22 0.130794 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117681D-01
MO Center= 7.0D-01, 1.1D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.445004 3 Cl s 102 -0.437828 4 Cl s
68 0.405186 3 Cl s 103 -0.398825 4 Cl s
66 -0.298101 3 Cl s 101 0.293167 4 Cl s
65 -0.148229 3 Cl s 100 0.145771 4 Cl s
64 0.075292 3 Cl s 99 -0.074038 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.526100D-01
MO Center= -1.1D+00, -1.5D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.548089 1 S s 6 0.350830 1 S s
4 -0.314235 1 S s 67 -0.205129 3 Cl s
68 -0.194655 3 Cl s 102 -0.191971 4 Cl s
103 -0.181935 4 Cl s 3 -0.170097 1 S s
66 0.136430 3 Cl s 101 0.127591 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.626211D-01
MO Center= -2.8D-01, 2.2D-03, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.373070 2 C s 45 0.331711 2 C s
49 -0.246342 2 C s 5 -0.225350 1 S s
103 -0.202223 4 Cl s 68 -0.197529 3 Cl s
102 -0.181605 4 Cl s 67 -0.177982 3 Cl s
6 -0.173418 1 S s 80 0.135807 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-3.234526D-01
MO Center= -7.3D-01, -1.3D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.300270 1 S py 134 -0.181664 5 H s
115 0.171806 4 Cl pz 80 -0.168976 3 Cl pz
42 -0.164868 2 C px 14 0.162417 1 S py
6 0.140851 1 S s 133 -0.120417 5 H s
5 0.117135 1 S s 11 -0.116416 1 S py
Vector 22 Occ=2.000000D+00 E=-2.919223D-01
MO Center= 3.9D-01, 1.7D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233031 4 Cl px 78 0.227715 3 Cl px
44 0.205100 2 C pz 80 -0.198876 3 Cl pz
114 0.165032 4 Cl py 48 0.157042 2 C pz
104 0.149116 4 Cl px 69 -0.145738 3 Cl px
18 0.134777 1 S pz 71 0.129480 3 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.665100D-01
MO Center= -3.6D-01, 9.3D-02, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.292147 2 C s 16 0.271962 1 S px
6 -0.231200 1 S s 114 -0.220378 4 Cl py
79 -0.175996 3 Cl py 5 -0.165628 1 S s
22 -0.155461 1 S s 13 0.146121 1 S px
105 0.138614 4 Cl py 113 -0.138896 4 Cl px
Vector 24 Occ=2.000000D+00 E=-2.334522D-01
MO Center= 2.7D-01, 3.9D-02, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -0.264260 3 Cl py 115 -0.263644 4 Cl pz
49 0.245324 2 C s 82 -0.169183 3 Cl py
106 0.166176 4 Cl pz 118 -0.165707 4 Cl pz
70 0.164383 3 Cl py 114 -0.159809 4 Cl py
6 0.154925 1 S s 78 0.151178 3 Cl px
Vector 25 Occ=2.000000D+00 E=-2.033577D-01
MO Center= 5.4D-01, 3.4D-02, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.332022 4 Cl py 79 0.308779 3 Cl py
117 -0.225043 4 Cl py 82 0.216909 3 Cl py
105 0.202845 4 Cl py 70 -0.190102 3 Cl py
113 -0.168915 4 Cl px 78 0.164234 3 Cl px
80 0.157509 3 Cl pz 111 -0.152561 4 Cl py
Vector 26 Occ=2.000000D+00 E=-1.814516D-01
MO Center= -1.6D-01, 5.1D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.313011 3 Cl px 16 0.305520 1 S px
113 0.304880 4 Cl px 81 0.223383 3 Cl px
116 0.215740 4 Cl px 69 -0.192928 3 Cl px
104 -0.187733 4 Cl px 6 -0.160992 1 S s
13 0.157876 1 S px 19 0.153428 1 S px
Vector 27 Occ=2.000000D+00 E=-1.737497D-01
MO Center= 6.9D-01, 9.0D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.376380 4 Cl pz 80 0.285240 3 Cl pz
118 0.272854 4 Cl pz 79 -0.259271 3 Cl py
106 -0.228890 4 Cl pz 83 0.201468 3 Cl pz
82 -0.193413 3 Cl py 71 -0.174091 3 Cl pz
112 0.173073 4 Cl pz 70 0.157405 3 Cl py
Vector 28 Occ=2.000000D+00 E=-1.285357D-01
MO Center= -1.2D+00, -1.1D-01, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503338 1 S pz 21 0.347590 1 S pz
15 0.242407 1 S pz 78 -0.206084 3 Cl px
113 0.189974 4 Cl px 12 -0.167022 1 S pz
17 -0.164839 1 S py 81 -0.160315 3 Cl px
116 0.147339 4 Cl px 69 0.125479 3 Cl px
Vector 29 Occ=2.000000D+00 E=-8.066897D-02
MO Center= -5.1D-02, 5.4D-01, -1.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.386258 2 C s 49 0.326338 2 C s
47 0.305351 2 C py 43 0.265540 2 C py
22 -0.247494 1 S s 41 0.246633 2 C s
114 -0.229426 4 Cl py 79 -0.196021 3 Cl py
117 -0.190297 4 Cl py 39 0.181592 2 C py
Vector 30 Occ=0.000000D+00 E= 1.299077D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.384192 1 S s 136 -3.877260 5 H s
49 -2.250213 2 C s 23 1.855763 1 S px
24 -0.935866 1 S py 19 -0.586678 1 S px
51 0.582213 2 C py 6 -0.466646 1 S s
135 0.416311 5 H s 45 0.309303 2 C s
Vector 31 Occ=0.000000D+00 E= 1.610933D-01
MO Center= 8.8D-01, -7.1D-03, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.138120 2 C s 119 -4.038392 4 Cl s
84 -3.874303 3 Cl s 51 -2.028127 2 C py
87 -1.691100 3 Cl pz 122 1.458797 4 Cl pz
50 1.359169 2 C px 120 1.178737 4 Cl px
85 1.091944 3 Cl px 121 -0.953178 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.621186D-01
MO Center= -1.5D+00, -6.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.269920 2 C s 22 3.194164 1 S s
23 2.714664 1 S px 24 1.800588 1 S py
136 1.804953 5 H s 50 1.575587 2 C px
119 -0.869396 4 Cl s 84 -0.743898 3 Cl s
25 0.596565 1 S pz 19 -0.541921 1 S px
Vector 33 Occ=0.000000D+00 E= 1.701358D-01
MO Center= -1.8D+00, 2.8D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.424733 2 C s 22 -6.218970 1 S s
84 -3.237774 3 Cl s 51 -2.393284 2 C py
119 -2.280583 4 Cl s 136 1.553747 5 H s
50 -1.109981 2 C px 52 -1.112985 2 C pz
24 -1.029142 1 S py 19 -0.926392 1 S px
Vector 34 Occ=0.000000D+00 E= 1.712275D-01
MO Center= 6.7D-01, 1.1D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.924158 4 Cl s 49 -1.972208 2 C s
84 -1.873236 3 Cl s 87 -1.564196 3 Cl pz
22 1.338097 1 S s 122 -1.333276 4 Cl pz
52 -1.314465 2 C pz 120 -1.027922 4 Cl px
51 0.975781 2 C py 85 0.862623 3 Cl px
Vector 35 Occ=0.000000D+00 E= 1.893936D-01
MO Center= -1.8D+00, -5.3D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.239123 1 S pz 52 -1.968784 2 C pz
119 1.580738 4 Cl s 84 -1.428555 3 Cl s
21 -1.004860 1 S pz 87 -0.802591 3 Cl pz
24 -0.736213 1 S py 121 0.723597 4 Cl py
51 0.681384 2 C py 120 -0.555264 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.058813D-01
MO Center= -4.1D-01, 4.7D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.427536 2 C s 22 -6.754514 1 S s
119 -4.645224 4 Cl s 84 -4.524860 3 Cl s
51 -3.703654 2 C py 136 3.500486 5 H s
24 3.218087 1 S py 50 1.397609 2 C px
23 -1.388421 1 S px 87 -1.250872 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.184821D-01
MO Center= 9.4D-01, -1.7D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.718716 2 C s 22 -2.361094 1 S s
119 -1.864203 4 Cl s 84 -1.852259 3 Cl s
51 -1.537009 2 C py 23 -1.306771 1 S px
120 1.254683 4 Cl px 85 1.223402 3 Cl px
45 -0.620208 2 C s 50 -0.566707 2 C px
Vector 38 Occ=0.000000D+00 E= 2.301572D-01
MO Center= 6.2D-01, 1.8D-01, -3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.322024 3 Cl py 121 -1.284290 4 Cl py
119 0.746487 4 Cl s 84 -0.680925 3 Cl s
122 -0.649262 4 Cl pz 117 0.642561 4 Cl py
82 -0.608607 3 Cl py 52 -0.425540 2 C pz
22 0.380389 1 S s 136 -0.284717 5 H s
Vector 39 Occ=0.000000D+00 E= 2.339858D-01
MO Center= -6.4D-01, -2.6D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.271430 5 H s 49 -3.367720 2 C s
22 -3.144002 1 S s 24 2.244383 1 S py
87 1.172356 3 Cl pz 50 -1.148035 2 C px
121 1.126128 4 Cl py 45 1.119911 2 C s
20 -1.042438 1 S py 119 0.843776 4 Cl s
Vector 40 Occ=0.000000D+00 E= 2.489139D-01
MO Center= 5.1D-01, 2.7D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.856570 2 C s 22 -8.212736 1 S s
51 -5.404139 2 C py 84 -5.369468 3 Cl s
119 -5.236634 4 Cl s 136 3.315484 5 H s
122 2.047729 4 Cl pz 52 -1.898990 2 C pz
23 -1.880909 1 S px 24 1.610215 1 S py
Vector 41 Occ=0.000000D+00 E= 2.494597D-01
MO Center= -1.0D-01, 4.7D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.494672 2 C pz 84 1.896248 3 Cl s
119 -1.793696 4 Cl s 120 1.264368 4 Cl px
122 -1.269556 4 Cl pz 85 -1.234865 3 Cl px
86 0.973072 3 Cl py 87 -0.932725 3 Cl pz
25 0.904886 1 S pz 51 -0.891559 2 C py
Vector 42 Occ=0.000000D+00 E= 2.567259D-01
MO Center= 7.5D-01, 5.2D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.462366 3 Cl s 52 1.996474 2 C pz
85 1.420969 3 Cl px 120 -1.257931 4 Cl px
25 -1.242135 1 S pz 50 -1.073566 2 C px
119 -0.994136 4 Cl s 22 -0.894201 1 S s
87 0.884143 3 Cl pz 81 -0.778996 3 Cl px
Vector 43 Occ=0.000000D+00 E= 2.588294D-01
MO Center= -1.4D-01, 1.1D+00, 9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.331966 4 Cl s 49 5.262681 2 C s
50 5.227775 2 C px 84 -4.018975 3 Cl s
22 2.020898 1 S s 51 -1.877759 2 C py
24 1.617485 1 S py 136 1.271228 5 H s
121 -0.808277 4 Cl py 19 0.721174 1 S px
Vector 44 Occ=0.000000D+00 E= 2.716638D-01
MO Center= -1.1D+00, -5.4D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.233445 1 S s 49 -11.236638 2 C s
136 -3.385405 5 H s 23 3.355060 1 S px
50 1.751846 2 C px 51 1.742337 2 C py
6 -1.482967 1 S s 84 1.460424 3 Cl s
119 1.427688 4 Cl s 45 1.004098 2 C s
Vector 45 Occ=0.000000D+00 E= 2.787811D-01
MO Center= -1.1D+00, 2.9D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.176354 2 C s 22 -4.647594 1 S s
135 2.653261 5 H s 24 -2.297352 1 S py
23 -2.230030 1 S px 136 -1.872621 5 H s
20 1.712547 1 S py 51 1.097799 2 C py
121 -0.839193 4 Cl py 25 -0.745976 1 S pz
Vector 46 Occ=0.000000D+00 E= 2.880185D-01
MO Center= -2.0D-02, 4.7D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.263430 2 C pz 84 4.125245 3 Cl s
119 -3.472497 4 Cl s 51 -1.577521 2 C py
86 1.488541 3 Cl py 121 -1.457007 4 Cl py
25 -1.255581 1 S pz 120 1.218932 4 Cl px
85 -1.164749 3 Cl px 48 -1.029785 2 C pz
Vector 47 Occ=0.000000D+00 E= 2.990360D-01
MO Center= -6.7D-01, 1.8D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.057679 2 C s 119 -6.038975 4 Cl s
84 -5.620614 3 Cl s 50 5.102115 2 C px
51 -2.625379 2 C py 24 2.420250 1 S py
87 -1.870460 3 Cl pz 19 -1.588389 1 S px
122 1.411268 4 Cl pz 136 1.364367 5 H s
Vector 48 Occ=0.000000D+00 E= 3.275888D-01
MO Center= 3.7D-01, 1.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.312316 1 S s 84 -6.579974 3 Cl s
119 -6.588517 4 Cl s 50 4.273232 2 C px
23 2.863299 1 S px 49 2.700230 2 C s
87 -2.002112 3 Cl pz 120 1.456250 4 Cl px
85 1.448832 3 Cl px 121 -1.411235 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.395559D-01
MO Center= 4.9D-01, 1.4D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.489939 3 Cl s 119 -7.326568 4 Cl s
52 3.434929 2 C pz 87 2.552340 3 Cl pz
122 1.900490 4 Cl pz 121 -1.623537 4 Cl py
120 1.341713 4 Cl px 85 -1.324689 3 Cl px
103 1.013113 4 Cl s 68 -0.973171 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.783927D-01
MO Center= -8.3D-01, 7.3D-01, 7.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.465970 2 C s 119 -14.053467 4 Cl s
84 -13.397371 3 Cl s 22 -10.427836 1 S s
51 -8.729733 2 C py 87 -2.968241 3 Cl pz
122 2.743395 4 Cl pz 52 -2.684562 2 C pz
120 2.205113 4 Cl px 85 2.000379 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.776701D-01
MO Center= -1.8D+00, -1.0D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.046857 2 C s 22 -5.049584 1 S s
119 -2.812301 4 Cl s 84 -2.703664 3 Cl s
20 -2.377769 1 S py 51 -2.320001 2 C py
23 -2.062004 1 S px 24 1.893598 1 S py
136 1.307492 5 H s 19 1.207772 1 S px
Vector 52 Occ=0.000000D+00 E= 4.958835D-01
MO Center= -1.7D+00, -1.8D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.667107 2 C s 19 2.422984 1 S px
22 1.778130 1 S s 119 -1.695924 4 Cl s
84 -1.615003 3 Cl s 50 1.384147 2 C px
20 1.306082 1 S py 23 -0.976134 1 S px
24 -0.962856 1 S py 21 -0.938455 1 S pz
Vector 53 Occ=0.000000D+00 E= 4.963302D-01
MO Center= -1.8D+00, -1.2D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.416999 1 S pz 25 -1.631188 1 S pz
19 1.341677 1 S px 22 1.108970 1 S s
49 1.036346 2 C s 119 -0.936951 4 Cl s
18 -0.838838 1 S pz 50 0.749306 2 C px
116 0.641173 4 Cl px 84 -0.575159 3 Cl s
Vector 54 Occ=0.000000D+00 E= 5.535422D-01
MO Center= -6.0D-01, 3.9D-02, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.095395 2 C s 119 -6.961567 4 Cl s
84 -6.418641 3 Cl s 22 -4.536308 1 S s
51 -4.400824 2 C py 135 -2.167780 5 H s
20 -1.573285 1 S py 50 1.540199 2 C px
136 1.479095 5 H s 52 -1.270929 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.606150D-01
MO Center= -1.1D-01, -2.2D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.465139 3 Cl s 49 -1.806084 2 C s
87 1.242403 3 Cl pz 52 1.127038 2 C pz
119 -1.058776 4 Cl s 118 -0.954721 4 Cl pz
21 0.942222 1 S pz 83 -0.942862 3 Cl pz
122 0.797176 4 Cl pz 116 -0.762477 4 Cl px
Vector 56 Occ=0.000000D+00 E= 5.792664D-01
MO Center= -9.5D-01, -4.7D-02, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.753279 4 Cl s 84 -1.641585 3 Cl s
52 -1.583079 2 C pz 117 0.630167 4 Cl py
51 0.561227 2 C py 32 0.451344 1 S d -1
82 -0.442419 3 Cl py 83 -0.357567 3 Cl pz
85 0.333774 3 Cl px 48 0.306185 2 C pz
Vector 57 Occ=0.000000D+00 E= 5.889590D-01
MO Center= 6.4D-01, -1.2D-01, -3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.219887 1 S s 45 -1.461682 2 C s
83 1.295630 3 Cl pz 135 -1.195409 5 H s
119 -0.920572 4 Cl s 87 -0.800834 3 Cl pz
84 -0.793535 3 Cl s 19 0.772315 1 S px
118 -0.756344 4 Cl pz 81 -0.733088 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.053510D-01
MO Center= 4.6D-01, 1.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.310425 3 Cl pz 118 1.274666 4 Cl pz
84 1.193742 3 Cl s 52 1.100649 2 C pz
119 -0.754511 4 Cl s 122 -0.736457 4 Cl pz
117 -0.589178 4 Cl py 49 -0.504426 2 C s
87 -0.468954 3 Cl pz 86 0.441179 3 Cl py
Vector 59 Occ=0.000000D+00 E= 6.233830D-01
MO Center= -8.3D-01, -3.2D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.791764 2 C s 119 -4.144861 4 Cl s
84 -4.085693 3 Cl s 135 -3.760628 5 H s
20 -3.074708 1 S py 51 -2.684141 2 C py
22 -2.463132 1 S s 136 1.977619 5 H s
24 1.684672 1 S py 87 -1.038560 3 Cl pz
Vector 60 Occ=0.000000D+00 E= 6.443242D-01
MO Center= 4.2D-01, -4.6D-02, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.465074 2 C s 119 -2.677899 4 Cl s
84 -2.581175 3 Cl s 45 1.592580 2 C s
22 1.502149 1 S s 81 1.203543 3 Cl px
116 1.176560 4 Cl px 51 -1.090238 2 C py
135 -1.020182 5 H s 117 -0.923972 4 Cl py
Vector 61 Occ=0.000000D+00 E= 6.474002D-01
MO Center= 2.6D-01, 7.0D-02, -9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.686778 2 C s 84 -2.009031 3 Cl s
119 -2.008462 4 Cl s 50 1.973552 2 C px
46 -1.556229 2 C px 6 -1.072183 1 S s
51 -1.018764 2 C py 118 -0.953437 4 Cl pz
122 0.957620 4 Cl pz 87 -0.869853 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.516439D-01
MO Center= 2.8D-01, -1.6D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.423171 2 C s 119 -3.045223 4 Cl s
84 -2.991648 3 Cl s 135 -2.853976 5 H s
136 2.331920 5 H s 51 -2.230614 2 C py
20 -2.106909 1 S py 22 -2.025083 1 S s
24 1.527332 1 S py 117 -1.012222 4 Cl py
Vector 63 Occ=0.000000D+00 E= 6.565874D-01
MO Center= 7.7D-01, 7.1D-02, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.506808 3 Cl px 116 -1.378817 4 Cl px
120 1.199639 4 Cl px 85 -1.154711 3 Cl px
49 1.040211 2 C s 83 0.777268 3 Cl pz
87 -0.706725 3 Cl pz 78 -0.616122 3 Cl px
25 0.612774 1 S pz 113 0.536719 4 Cl px
Vector 64 Occ=0.000000D+00 E= 6.592321D-01
MO Center= 5.0D-01, -6.0D-02, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.135597 2 C s 22 -3.244805 1 S s
84 -2.878400 3 Cl s 119 -2.578871 4 Cl s
51 -2.335821 2 C py 122 1.287371 4 Cl pz
45 -1.194753 2 C s 117 -1.151782 4 Cl py
52 -1.078448 2 C pz 135 -1.058595 5 H s
Vector 65 Occ=0.000000D+00 E= 6.624813D-01
MO Center= 6.5D-01, 1.4D-01, -7.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.337048 2 C s 82 -1.773223 3 Cl py
86 1.405861 3 Cl py 119 -1.379776 4 Cl s
117 1.126767 4 Cl py 51 -1.025643 2 C py
121 -0.916332 4 Cl py 22 -0.909003 1 S s
52 0.806668 2 C pz 79 0.774980 3 Cl py
Vector 66 Occ=0.000000D+00 E= 6.996055D-01
MO Center= 3.3D-01, 1.3D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.334959 2 C pz 49 0.767343 2 C s
52 -0.756253 2 C pz 119 -0.624893 4 Cl s
83 0.551695 3 Cl pz 118 0.539628 4 Cl pz
47 -0.467589 2 C py 117 -0.467528 4 Cl py
25 0.444093 1 S pz 22 -0.426078 1 S s
Vector 67 Occ=0.000000D+00 E= 7.048467D-01
MO Center= 2.6D-01, 4.0D-02, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.016482 2 C s 22 -4.066084 1 S s
136 1.726943 5 H s 84 -1.565572 3 Cl s
119 -1.497784 4 Cl s 51 -1.024308 2 C py
6 0.874004 1 S s 23 -0.816152 1 S px
24 0.817823 1 S py 20 -0.772377 1 S py
Vector 68 Occ=0.000000D+00 E= 7.434196D-01
MO Center= 5.9D-01, 4.4D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.682848 3 Cl s 48 0.621300 2 C pz
119 -0.579449 4 Cl s 117 -0.519174 4 Cl py
97 0.493243 3 Cl d 2 129 0.430721 4 Cl d -1
83 0.392677 3 Cl pz 21 0.355188 1 S pz
82 0.347546 3 Cl py 86 -0.290395 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.574445D-01
MO Center= 1.1D-01, 1.1D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.576763 1 S s 119 -2.861803 4 Cl s
49 2.824090 2 C s 84 -2.634882 3 Cl s
46 1.136851 2 C px 136 -1.122426 5 H s
50 1.028843 2 C px 19 1.001718 1 S px
6 -0.749939 1 S s 51 -0.722765 2 C py
Vector 70 Occ=0.000000D+00 E= 7.702185D-01
MO Center= 2.9D-01, 2.6D-01, -6.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.324085 3 Cl s 119 -1.974808 4 Cl s
48 1.736362 2 C pz 118 0.786155 4 Cl pz
83 0.776978 3 Cl pz 81 -0.691985 3 Cl px
116 0.688216 4 Cl px 87 0.633825 3 Cl pz
47 -0.578969 2 C py 44 -0.466400 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.044092D-01
MO Center= -9.6D-01, -2.1D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.586307 2 C s 6 2.387349 1 S s
119 2.072390 4 Cl s 22 -2.006330 1 S s
84 1.877764 3 Cl s 50 -1.548764 2 C px
46 1.310271 2 C px 51 1.152719 2 C py
5 -1.010761 1 S s 135 -0.624042 5 H s
Vector 72 Occ=0.000000D+00 E= 8.739847D-01
MO Center= -1.2D-01, -6.4D-02, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.817783 1 S pz 119 0.816622 4 Cl s
84 -0.767966 3 Cl s 48 -0.731541 2 C pz
117 0.711659 4 Cl py 25 -0.669813 1 S pz
116 0.671786 4 Cl px 83 -0.654638 3 Cl pz
81 -0.650727 3 Cl px 120 -0.637308 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.813065D-01
MO Center= -1.1D-01, 1.7D-01, -3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.244421 1 S s 46 2.240153 2 C px
49 -0.786860 2 C s 83 -0.724442 3 Cl pz
19 0.670045 1 S px 20 0.654348 1 S py
5 -0.649946 1 S s 16 0.610334 1 S px
95 -0.529155 3 Cl d 0 117 -0.514250 4 Cl py
Vector 74 Occ=0.000000D+00 E= 8.911180D-01
MO Center= -4.4D-01, 8.4D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.792372 2 C s 84 -6.566556 3 Cl s
119 -6.340796 4 Cl s 51 -2.936024 2 C py
22 -2.582955 1 S s 6 -2.551457 1 S s
47 -2.167331 2 C py 87 -1.583206 3 Cl pz
122 1.066585 4 Cl pz 50 1.052141 2 C px
Vector 75 Occ=0.000000D+00 E= 8.957117D-01
MO Center= 6.1D-01, 1.2D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.273319 4 Cl s 49 -1.991276 2 C s
116 -0.790729 4 Cl px 48 -0.756079 2 C pz
81 0.701227 3 Cl px 122 -0.699428 4 Cl pz
84 -0.658103 3 Cl s 82 -0.542066 3 Cl py
47 0.527683 2 C py 117 0.513650 4 Cl py
Vector 76 Occ=0.000000D+00 E= 9.551670D-01
MO Center= -3.2D-01, 6.8D-02, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.452847 2 C s 84 -3.050119 3 Cl s
119 -2.700073 4 Cl s 50 1.690596 2 C px
46 -1.280691 2 C px 24 1.179373 1 S py
20 -1.148643 1 S py 45 1.030827 2 C s
134 -0.903842 5 H s 51 -0.822032 2 C py
Vector 77 Occ=0.000000D+00 E= 9.645005D-01
MO Center= -1.2D-01, 2.8D-01, 6.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.644959 4 Cl s 52 -1.924547 2 C pz
84 -1.896664 3 Cl s 48 1.836542 2 C pz
103 -1.177638 4 Cl s 68 1.084602 3 Cl s
51 0.776495 2 C py 49 -0.742763 2 C s
121 0.723277 4 Cl py 44 -0.631049 2 C pz
Vector 78 Occ=0.000000D+00 E= 9.780581D-01
MO Center= -4.8D-01, 4.4D-04, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.295355 1 S s 6 2.108720 1 S s
119 2.103619 4 Cl s 84 1.952036 3 Cl s
49 -1.533943 2 C s 50 -1.473059 2 C px
46 1.461946 2 C px 134 -1.209454 5 H s
135 1.078896 5 H s 45 -1.068724 2 C s
Vector 79 Occ=0.000000D+00 E= 1.035881D+00
MO Center= -1.5D+00, -1.5D-02, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.684504 2 C s 6 -5.094001 1 S s
119 -4.880899 4 Cl s 84 -4.727924 3 Cl s
51 -3.595898 2 C py 22 -3.505188 1 S s
5 2.199554 1 S s 19 -1.855882 1 S px
52 -1.133419 2 C pz 87 -0.991699 3 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.064831D+00
MO Center= -1.0D+00, -7.6D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.719805 3 Cl s 52 1.121417 2 C pz
119 -1.125008 4 Cl s 142 1.089957 5 H pz
48 -0.794996 2 C pz 49 -0.789177 2 C s
32 0.558771 1 S d -1 118 0.551894 4 Cl pz
103 0.528018 4 Cl s 68 -0.522212 3 Cl s
Vector 81 Occ=0.000000D+00 E= 1.107337D+00
MO Center= -9.7D-01, -5.1D-01, -3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.505871 2 C s 119 -4.411043 4 Cl s
84 -4.186628 3 Cl s 51 -2.411198 2 C py
22 -1.907647 1 S s 50 1.459935 2 C px
45 -1.295698 2 C s 87 -1.120943 3 Cl pz
140 -1.072022 5 H px 122 0.937408 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.187585D+00
MO Center= -3.1D-01, 2.8D-01, -8.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.080245 2 C s 22 -6.510426 1 S s
45 -4.637814 2 C s 51 -2.676584 2 C py
6 2.550470 1 S s 23 -2.449006 1 S px
119 -2.159250 4 Cl s 84 -2.065342 3 Cl s
41 1.963013 2 C s 19 1.190970 1 S px
Vector 83 Occ=0.000000D+00 E= 1.267029D+00
MO Center= -9.1D-02, 3.2D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.844258 2 C s 119 -2.626406 4 Cl s
22 -2.437285 1 S s 84 -1.865285 3 Cl s
51 -1.652978 2 C py 47 -1.283850 2 C py
45 -0.888657 2 C s 68 -0.837135 3 Cl s
62 -0.826277 2 C d 2 23 -0.709116 1 S px
Vector 84 Occ=0.000000D+00 E= 1.290843D+00
MO Center= 5.0D-02, 4.4D-01, 7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.488921 3 Cl s 49 -1.676934 2 C s
119 -1.559997 4 Cl s 103 1.446235 4 Cl s
68 -1.171180 3 Cl s 102 -1.171799 4 Cl s
52 1.018376 2 C pz 61 -0.964601 2 C d 1
67 0.961350 3 Cl s 87 0.820495 3 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.308909D+00
MO Center= 1.4D-01, 2.2D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.718399 4 Cl s 84 1.660289 3 Cl s
68 -1.495799 3 Cl s 67 1.448432 3 Cl s
103 1.188612 4 Cl s 102 -1.168326 4 Cl s
87 0.798611 3 Cl pz 59 -0.685937 2 C d -1
83 -0.656764 3 Cl pz 122 0.650325 4 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.311109D+00
MO Center= 4.0D-02, 3.7D-01, -1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.967567 2 C s 60 -0.911841 2 C d 0
119 -0.849315 4 Cl s 103 0.804038 4 Cl s
102 -0.746121 4 Cl s 62 0.588094 2 C d 2
58 -0.527644 2 C d -2 116 -0.489396 4 Cl px
6 -0.440071 1 S s 81 -0.377852 3 Cl px
Vector 87 Occ=0.000000D+00 E= 1.443470D+00
MO Center= 3.8D-02, 1.8D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.692182 2 C s 6 -3.940012 1 S s
103 -2.391871 4 Cl s 68 -2.322942 3 Cl s
49 2.205311 2 C s 47 -2.041101 2 C py
41 -1.657263 2 C s 16 -1.638448 1 S px
102 1.361002 4 Cl s 46 -1.322849 2 C px
Vector 88 Occ=0.000000D+00 E= 1.508544D+00
MO Center= -7.8D-01, -2.9D-01, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.869333 2 C s 46 -3.127140 2 C px
17 -2.512049 1 S py 119 -2.281493 4 Cl s
84 -2.169954 3 Cl s 135 -2.029280 5 H s
141 -1.919102 5 H py 134 -1.842234 5 H s
103 1.572679 4 Cl s 20 -1.560074 1 S py
Vector 89 Occ=0.000000D+00 E= 1.531893D+00
MO Center= 1.1D-01, 4.7D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.597548 2 C pz 103 -3.397537 4 Cl s
68 3.255998 3 Cl s 84 -1.558314 3 Cl s
52 -1.512735 2 C pz 61 -1.509033 2 C d 1
119 1.417690 4 Cl s 83 1.203827 3 Cl pz
47 -1.171962 2 C py 102 1.148277 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.543107D+00
MO Center= -3.7D-01, -2.7D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.508548 2 C s 6 2.897838 1 S s
68 -2.858586 3 Cl s 22 -2.797843 1 S s
46 2.762087 2 C px 103 -2.652926 4 Cl s
45 2.365648 2 C s 135 -1.997403 5 H s
141 -1.672312 5 H py 134 -1.421184 5 H s
Vector 91 Occ=0.000000D+00 E= 1.916426D+00
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.024823 1 S pz 15 -1.723810 1 S pz
21 -1.292364 1 S pz 25 0.673184 1 S pz
17 -0.654780 1 S py 48 -0.648671 2 C pz
14 0.555809 1 S py 20 0.403394 1 S py
12 0.393874 1 S pz 103 0.334498 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.982990D+00
MO Center= -1.8D+00, -2.4D-02, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.312167 2 C s 17 2.557606 1 S py
119 -2.303512 4 Cl s 84 -2.271912 3 Cl s
6 -2.106103 1 S s 16 -1.830627 1 S px
134 1.644592 5 H s 14 -1.498843 1 S py
20 -1.402007 1 S py 51 -1.278393 2 C py
Vector 93 Occ=0.000000D+00 E= 2.111215D+00
MO Center= -1.7D+00, -8.6D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.621436 1 S px 22 -2.594714 1 S s
45 -2.315824 2 C s 6 2.169072 1 S s
17 2.062440 1 S py 46 1.568541 2 C px
13 -1.515576 1 S px 50 -1.089266 2 C px
14 -1.031398 1 S py 47 1.031185 2 C py
Vector 94 Occ=0.000000D+00 E= 2.401180D+00
MO Center= -1.7D+00, -9.7D-02, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.805167 1 S d -1 32 -0.605680 1 S d -1
84 0.536275 3 Cl s 28 0.505566 1 S d 0
119 -0.490425 4 Cl s 29 0.429099 1 S d 1
52 0.409064 2 C pz 33 -0.380834 1 S d 0
34 -0.319569 1 S d 1 30 0.299346 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406387D+00
MO Center= -1.5D+00, -8.2D-02, -2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.379900 2 C s 119 -0.993316 4 Cl s
6 0.975197 1 S s 84 -0.952677 3 Cl s
134 -0.952933 5 H s 28 0.713496 1 S d 0
51 -0.704195 2 C py 33 -0.650810 1 S d 0
27 -0.619436 1 S d -1 32 0.603735 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.427358D+00
MO Center= -1.1D+00, -1.1D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.832595 1 S d 1 34 -0.650068 1 S d 1
110 -0.533994 4 Cl px 113 0.508610 4 Cl px
75 0.414966 3 Cl px 78 -0.379031 3 Cl px
27 -0.360046 1 S d -1 48 -0.347549 2 C pz
116 -0.323321 4 Cl px 114 0.316218 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.470137D+00
MO Center= 7.4D-01, 5.0D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.246064 3 Cl py 76 1.172394 3 Cl py
115 1.148576 4 Cl pz 112 -1.074606 4 Cl pz
82 0.789399 3 Cl py 118 -0.761867 4 Cl pz
114 0.751029 4 Cl py 111 -0.709739 4 Cl py
78 0.575779 3 Cl px 113 -0.562578 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.484380D+00
MO Center= 5.7D-01, 7.2D-02, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.395102 2 C s 79 1.022060 3 Cl py
114 0.978475 4 Cl py 76 -0.955875 3 Cl py
78 0.919358 3 Cl px 111 -0.914114 4 Cl py
75 -0.850588 3 Cl px 113 0.796183 4 Cl px
119 -0.735059 4 Cl s 84 -0.727874 3 Cl s
Vector 99 Occ=0.000000D+00 E= 2.498498D+00
MO Center= -1.0D+00, -1.5D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.199341 2 C s 35 0.714084 1 S d 2
30 -0.697564 1 S d 2 22 -0.662025 1 S s
114 0.604971 4 Cl py 111 -0.568024 4 Cl py
135 -0.538636 5 H s 45 -0.531156 2 C s
26 0.490648 1 S d -2 51 -0.470905 2 C py
Vector 100 Occ=0.000000D+00 E= 2.505620D+00
MO Center= 5.2D-01, 4.7D-02, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.159049 4 Cl py 80 1.138054 3 Cl pz
111 1.026537 4 Cl py 77 -1.005838 3 Cl pz
79 0.759099 3 Cl py 76 -0.685504 3 Cl py
117 0.610726 4 Cl py 83 -0.596573 3 Cl pz
115 0.583621 4 Cl pz 113 -0.542220 4 Cl px
Vector 101 Occ=0.000000D+00 E= 2.518285D+00
MO Center= 4.8D-01, -1.6D-03, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.144612 2 C s 22 -1.067095 1 S s
78 -1.045316 3 Cl px 113 -0.995254 4 Cl px
75 0.954826 3 Cl px 110 0.903284 4 Cl px
79 0.888672 3 Cl py 76 -0.818135 3 Cl py
119 -0.813498 4 Cl s 84 -0.777453 3 Cl s
Vector 102 Occ=0.000000D+00 E= 2.568484D+00
MO Center= -1.5D-01, -9.8D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.437435 5 H s 49 1.148989 2 C s
17 1.134866 1 S py 46 1.041074 2 C px
80 -0.831912 3 Cl pz 45 -0.793411 2 C s
115 0.794487 4 Cl pz 31 0.749706 1 S d -2
77 0.706973 3 Cl pz 112 -0.683438 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.596876D+00
MO Center= 6.6D-01, -3.4D-02, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.095488 3 Cl s 113 -1.015756 4 Cl px
78 0.965120 3 Cl px 48 -0.951859 2 C pz
52 0.925116 2 C pz 80 -0.926485 3 Cl pz
110 0.806100 4 Cl px 75 -0.759649 3 Cl px
77 0.686783 3 Cl pz 68 -0.644465 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.600686D+00
MO Center= 2.3D-01, 8.2D-02, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.230435 2 C s 119 -1.456228 4 Cl s
84 -1.077447 3 Cl s 134 -0.854282 5 H s
50 0.845478 2 C px 46 -0.795438 2 C px
17 -0.723310 1 S py 31 -0.705415 1 S d -2
51 -0.690163 2 C py 115 -0.606062 4 Cl pz
Vector 105 Occ=0.000000D+00 E= 2.620000D+00
MO Center= 3.5D-01, -1.3D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.171799 1 S s 49 -0.945505 2 C s
80 -0.657726 3 Cl pz 31 -0.552517 1 S d -2
77 0.555098 3 Cl pz 114 -0.521362 4 Cl py
135 -0.508684 5 H s 123 0.459900 4 Cl d -2
17 -0.452415 1 S py 111 0.440905 4 Cl py
Vector 106 Occ=0.000000D+00 E= 2.621013D+00
MO Center= 6.8D-01, 2.1D-01, -4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.658748 3 Cl d 2 113 -0.516012 4 Cl px
78 0.484214 3 Cl px 97 -0.442509 3 Cl d 2
91 -0.439847 3 Cl d 1 110 0.428065 4 Cl px
75 -0.397607 3 Cl px 126 -0.385957 4 Cl d 1
48 -0.371508 2 C pz 127 -0.368789 4 Cl d 2
Vector 107 Occ=0.000000D+00 E= 2.632106D+00
MO Center= 5.7D-01, 1.6D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.775251 2 C pz 78 -0.619929 3 Cl px
113 0.607837 4 Cl px 75 0.484488 3 Cl px
88 0.473426 3 Cl d -2 110 -0.472541 4 Cl px
89 0.454778 3 Cl d -1 124 0.403010 4 Cl d -1
34 0.367092 1 S d 1 103 -0.362974 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.691351D+00
MO Center= 1.4D-01, 5.5D-02, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.393937 2 C s 17 -1.080081 1 S py
6 -1.021554 1 S s 46 -0.964397 2 C px
134 -0.942909 5 H s 49 -0.930842 2 C s
119 0.886855 4 Cl s 16 -0.879791 1 S px
84 0.791006 3 Cl s 31 -0.712879 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.714118D+00
MO Center= 5.7D-01, 9.4D-02, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.582238 4 Cl d 2 89 0.520076 3 Cl d -1
48 -0.474700 2 C pz 132 -0.449948 4 Cl d 2
94 -0.416839 3 Cl d -1 84 0.391456 3 Cl s
88 -0.384220 3 Cl d -2 119 -0.364732 4 Cl s
78 0.331748 3 Cl px 29 0.327302 1 S d 1
Vector 110 Occ=0.000000D+00 E= 2.736969D+00
MO Center= 3.4D-01, -8.3D-02, -7.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.167103 2 C s 6 -1.897149 1 S s
22 -1.682650 1 S s 119 -1.686275 4 Cl s
84 -1.612704 3 Cl s 51 -1.119153 2 C py
47 -1.109120 2 C py 134 1.023108 5 H s
16 -0.913426 1 S px 45 0.901344 2 C s
Vector 111 Occ=0.000000D+00 E= 2.751158D+00
MO Center= 6.4D-01, 1.2D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.936372 2 C s 84 -2.138408 3 Cl s
119 -2.122993 4 Cl s 46 -1.223278 2 C px
6 -1.015576 1 S s 51 -1.003923 2 C py
50 0.972172 2 C px 134 0.762442 5 H s
135 -0.675200 5 H s 20 -0.593652 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788445D+00
MO Center= 6.1D-01, 1.7D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.284625 2 C pz 68 0.677018 3 Cl s
103 -0.671863 4 Cl s 52 -0.631677 2 C pz
125 -0.567864 4 Cl d 0 115 0.540092 4 Cl pz
80 0.498542 3 Cl pz 91 -0.475440 3 Cl d 1
130 0.467097 4 Cl d 0 96 0.454214 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805968D+00
MO Center= 6.3D-01, 1.7D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.158179 2 C pz 68 0.806336 3 Cl s
103 -0.774380 4 Cl s 83 0.691827 3 Cl pz
84 0.656177 3 Cl s 90 -0.621281 3 Cl d 0
119 -0.610606 4 Cl s 95 0.578025 3 Cl d 0
118 0.511188 4 Cl pz 124 -0.483353 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.853557D+00
MO Center= -5.1D-01, -4.3D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.326649 5 H s 49 2.251959 2 C s
6 -1.851497 1 S s 45 1.692517 2 C s
119 -1.245968 4 Cl s 84 -1.232188 3 Cl s
135 -1.120444 5 H s 133 -1.109685 5 H s
47 -0.819241 2 C py 19 -0.705663 1 S px
Vector 115 Occ=0.000000D+00 E= 2.946047D+00
MO Center= -2.5D-01, -3.7D-02, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.245269 2 C s 134 -2.557703 5 H s
45 2.312465 2 C s 17 -1.454369 1 S py
103 -1.420497 4 Cl s 22 -1.400338 1 S s
68 -1.366799 3 Cl s 47 -1.304572 2 C py
119 -0.969357 4 Cl s 84 -0.932891 3 Cl s
Vector 116 Occ=0.000000D+00 E= 3.185382D+00
MO Center= -2.3D-01, 5.3D-01, 2.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.338728 2 C s 45 -3.354399 2 C s
22 -1.785396 1 S s 6 1.642620 1 S s
43 1.585577 2 C py 16 1.380698 1 S px
119 -1.257739 4 Cl s 84 -1.185918 3 Cl s
39 -1.080553 2 C py 42 0.735648 2 C px
Vector 117 Occ=0.000000D+00 E= 3.352235D+00
MO Center= -5.5D-02, 5.3D-01, -6.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.728859 2 C px 68 -1.372067 3 Cl s
45 1.173348 2 C s 80 -1.165330 3 Cl pz
38 -1.131774 2 C px 103 -1.111687 4 Cl s
49 -0.969485 2 C s 6 0.955138 1 S s
46 0.811189 2 C px 16 0.781277 1 S px
Vector 118 Occ=0.000000D+00 E= 3.378039D+00
MO Center= 2.6D-02, 5.3D-01, 3.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.674008 4 Cl s 44 1.614846 2 C pz
68 1.426264 3 Cl s 40 -1.089031 2 C pz
80 1.053845 3 Cl pz 61 -1.028108 2 C d 1
48 0.967261 2 C pz 113 0.890515 4 Cl px
114 -0.887940 4 Cl py 115 0.874260 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.588757D+00
MO Center= -2.0D-01, 5.3D-01, -8.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.381087 2 C s 57 -1.030158 2 C d 2
45 -0.744839 2 C s 62 0.731584 2 C d 2
22 -0.528090 1 S s 84 -0.504853 3 Cl s
119 -0.489700 4 Cl s 47 0.462944 2 C py
68 0.404501 3 Cl s 51 -0.398590 2 C py
Vector 120 Occ=0.000000D+00 E= 3.632956D+00
MO Center= -1.6D-01, 6.6D-01, -1.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.842761 3 Cl s 54 0.707871 2 C d -1
80 0.687344 3 Cl pz 58 0.592140 2 C d -2
46 -0.564289 2 C px 59 -0.565442 2 C d -1
55 -0.560197 2 C d 0 84 -0.536700 3 Cl s
53 -0.512303 2 C d -2 49 0.485015 2 C s
Vector 121 Occ=0.000000D+00 E= 3.637485D+00
MO Center= -1.5D-01, 6.4D-01, 9.3D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.962049 4 Cl s 55 -0.779081 2 C d 0
56 0.721238 2 C d 1 48 -0.702736 2 C pz
60 0.647348 2 C d 0 115 -0.595047 4 Cl pz
119 -0.549961 4 Cl s 59 0.532363 2 C d -1
113 -0.464383 4 Cl px 49 0.419050 2 C s
Vector 122 Occ=0.000000D+00 E= 3.734909D+00
MO Center= -1.7D-01, 6.4D-01, 2.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.622296 2 C px 6 1.431497 1 S s
58 -1.140639 2 C d -2 53 1.038241 2 C d -2
22 -0.771933 1 S s 49 -0.751002 2 C s
103 -0.751504 4 Cl s 119 0.740970 4 Cl s
16 0.703521 1 S px 84 0.671722 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739049D+00
MO Center= -1.7D-01, 6.4D-01, 3.9D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.097922 2 C pz 56 0.770859 2 C d 1
68 0.714513 3 Cl s 54 0.697708 2 C d -1
61 -0.686919 2 C d 1 59 -0.630663 2 C d -1
103 -0.609025 4 Cl s 55 0.471643 2 C d 0
60 -0.438181 2 C d 0 84 -0.348750 3 Cl s
Vector 124 Occ=0.000000D+00 E= 3.940964D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.186438 5 H pz 142 -0.785973 5 H pz
84 -0.675790 3 Cl s 119 0.612874 4 Cl s
138 -0.389453 5 H py 52 -0.353097 2 C pz
141 0.259339 5 H py 21 0.212868 1 S pz
118 -0.154923 4 Cl pz 83 -0.142435 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997711D+00
MO Center= -1.3D+00, -1.4D+00, -6.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.329263 2 C s 6 -1.630478 1 S s
137 1.083638 5 H px 119 -0.868228 4 Cl s
140 -0.855245 5 H px 84 -0.829536 3 Cl s
135 0.771082 5 H s 141 0.764868 5 H py
138 -0.622598 5 H py 16 -0.549425 1 S px
Vector 126 Occ=0.000000D+00 E= 4.093511D+00
MO Center= -1.3D+00, -1.2D+00, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.806605 2 C s 119 -1.787827 4 Cl s
84 -1.732409 3 Cl s 22 -1.341954 1 S s
135 -1.151009 5 H s 51 -1.136657 2 C py
141 -1.128768 5 H py 138 1.054472 5 H py
47 -0.631702 2 C py 137 0.591701 5 H px
Vector 127 Occ=0.000000D+00 E= 8.259802D+00
MO Center= -1.8D+00, -1.5D-01, -2.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.012518 1 S s 49 -2.898235 2 C s
3 -2.561261 1 S s 5 -1.883155 1 S s
119 1.143510 4 Cl s 84 1.135613 3 Cl s
6 1.055512 1 S s 51 0.751667 2 C py
2 0.456612 1 S s 19 0.354152 1 S px
Vector 128 Occ=0.000000D+00 E= 1.012329D+01
MO Center= 7.8D-01, 4.0D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.292564 4 Cl s 66 2.200504 3 Cl s
100 1.931595 4 Cl s 65 -1.854470 3 Cl s
102 1.454273 4 Cl s 67 -1.392221 3 Cl s
103 -1.176020 4 Cl s 119 1.122686 4 Cl s
68 1.111374 3 Cl s 84 -1.109787 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012695D+01
MO Center= 7.8D-01, 7.6D-02, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -2.296762 3 Cl s 49 2.255341 2 C s
101 -2.205956 4 Cl s 65 1.932480 3 Cl s
100 1.855699 4 Cl s 22 -1.606629 1 S s
67 1.497905 3 Cl s 102 1.441689 4 Cl s
68 -1.383397 3 Cl s 103 -1.344031 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769452D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.310194 1 S pz 9 -1.152994 1 S pz
15 -0.909748 1 S pz 18 0.589275 1 S pz
11 -0.427495 1 S py 8 0.376199 1 S py
21 -0.345162 1 S pz 14 0.296922 1 S py
17 -0.192974 1 S py 25 0.185796 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778872D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.589288 2 C s 11 1.119542 1 S py
8 -0.979030 1 S py 14 -0.815496 1 S py
10 -0.737107 1 S px 17 0.719882 1 S py
7 0.644389 1 S px 119 -0.635150 4 Cl s
84 -0.626029 3 Cl s 13 0.536253 1 S px
Vector 132 Occ=0.000000D+00 E= 1.793271D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.192802 1 S px 7 -1.031194 1 S px
13 -0.940130 1 S px 16 0.928775 1 S px
45 -0.830156 2 C s 6 0.739208 1 S s
11 0.708913 1 S py 22 -0.638952 1 S s
17 0.626862 1 S py 8 -0.612840 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365382D+01
MO Center= -1.9D-01, 6.9D-01, 4.9D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182485 2 C s 36 2.026488 2 C s
49 1.964582 2 C s 45 -0.875792 2 C s
22 -0.795386 1 S s 41 0.589415 2 C s
119 -0.569549 4 Cl s 84 -0.563618 3 Cl s
51 -0.422511 2 C py 23 -0.273375 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612827D+01
MO Center= 7.8D-01, 5.5D-02, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.127481 3 Cl py 70 2.105604 3 Cl py
109 -1.923123 4 Cl pz 106 -1.903195 4 Cl pz
76 -1.493580 3 Cl py 112 1.348162 4 Cl pz
108 -1.298299 4 Cl py 105 -1.285102 4 Cl py
111 0.913112 4 Cl py 72 -0.818858 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.620973D+01
MO Center= 7.9D-01, -2.2D-01, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.633311 4 Cl py 105 2.608344 4 Cl py
111 -1.861209 4 Cl py 107 1.641938 4 Cl px
104 1.626266 4 Cl px 73 1.439541 3 Cl py
70 1.425781 3 Cl py 110 -1.159385 4 Cl px
76 -1.016199 3 Cl py 114 0.990136 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621279D+01
MO Center= 7.7D-01, 3.2D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.985446 3 Cl py 70 1.966681 3 Cl py
72 1.844924 3 Cl px 69 1.827379 3 Cl px
74 1.470197 3 Cl pz 71 1.456180 3 Cl pz
76 -1.403965 3 Cl py 75 -1.303771 3 Cl px
107 -1.172415 4 Cl px 104 -1.161328 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.624795D+01
MO Center= 7.8D-01, 8.4D-02, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.080250 3 Cl px 69 2.061174 3 Cl px
107 1.882265 4 Cl px 104 1.865027 4 Cl px
75 -1.473384 3 Cl px 110 -1.333058 4 Cl px
109 -1.320381 4 Cl pz 106 -1.308551 4 Cl pz
73 -1.125861 3 Cl py 70 -1.115592 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701126D+01
MO Center= 7.7D-01, 1.0D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.971929 3 Cl pz 74 1.975662 3 Cl pz
69 -1.631533 3 Cl px 72 -1.634713 3 Cl px
104 1.610913 4 Cl px 107 1.613986 4 Cl px
77 -1.494534 3 Cl pz 106 1.390757 4 Cl pz
109 1.393417 4 Cl pz 75 1.234521 3 Cl px
Vector 139 Occ=0.000000D+00 E= 2.728361D+01
MO Center= 7.7D-01, 4.4D-02, -8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.216944 3 Cl pz 74 2.216266 3 Cl pz
106 -2.025821 4 Cl pz 109 -2.025200 4 Cl pz
77 -1.700921 3 Cl pz 112 1.554017 4 Cl pz
80 1.153481 3 Cl pz 105 1.147883 4 Cl py
108 1.147397 4 Cl py 104 -1.118980 4 Cl px
Vector 140 Occ=0.000000D+00 E= 1.895603D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880540 1 S s 1 -1.538768 1 S s
3 -1.364714 1 S s 4 0.910456 1 S s
49 -0.651300 2 C s 5 -0.414641 1 S s
119 0.264903 4 Cl s 84 0.262752 3 Cl s
6 0.241667 1 S s 51 0.169962 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162242D+02
MO Center= 7.8D-01, 6.4D-02, -1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.364242 3 Cl s 99 -1.348215 4 Cl s
63 -1.097124 3 Cl s 98 1.084226 4 Cl s
65 -1.034199 3 Cl s 100 1.022120 4 Cl s
66 0.705777 3 Cl s 101 -0.697638 4 Cl s
67 -0.328012 3 Cl s 102 0.324565 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162370D+02
MO Center= 7.8D-01, 5.4D-02, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.364367 4 Cl s 64 1.348307 3 Cl s
98 -1.097150 4 Cl s 63 -1.084245 3 Cl s
100 -1.034940 4 Cl s 65 -1.022691 3 Cl s
101 0.707612 4 Cl s 66 0.699144 3 Cl s
49 -0.509880 2 C s 22 0.369118 1 S s
center of mass
--------------
x = -0.10125251 y = 0.10734157 z = -0.31248088
moments of inertia (a.u.)
------------------
566.225686262633 -40.738938045291 -17.678477780033
-40.738938045291 1009.892764465924 143.801139872014
-17.678477780033 143.801139872014 598.732416736048
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.034114 4.303644 4.303644 -8.573175
1 0 1 0 -0.718233 -2.744786 -2.744786 4.771340
1 0 0 1 0.129246 9.184035 9.184035 -18.238824
2 2 0 0 -42.183921 -152.376081 -152.376081 262.568240
2 1 1 0 0.349456 -11.299480 -11.299480 22.948417
2 1 0 1 0.147315 -6.211211 -6.211211 12.569738
2 0 2 0 -38.928103 -40.501719 -40.501719 42.075336
2 0 1 1 1.530408 35.838400 35.838400 -70.146393
2 0 0 2 -42.504085 -143.166913 -143.166913 243.829742
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.368295 -0.266250 -0.423660 -0.007421 0.001764 -0.001194
2 C -0.351680 1.307801 0.094766 0.004924 0.000457 0.002748
3 Cl 1.439465 0.943274 -2.953833 -0.000967 -0.000939 0.000017
4 Cl 1.502651 -0.721216 2.315877 0.000191 0.000754 -0.001019
5 H -2.586348 -2.590449 -1.183610 0.003273 -0.002035 -0.000552
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.60 |
----------------------------------------
| WALL | 0.00 | 5.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -1357.28646866 -1.2D-03 0.00402 0.00213 0.08351 0.17958 619.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.82135 0.00402
2 Stretch 1 5 1.35854 0.00300
3 Stretch 2 3 1.88100 -0.00041
4 Stretch 2 4 1.87009 -0.00096
5 Bend 1 2 3 105.40013 -0.00240
6 Bend 1 2 4 106.97681 0.00110
7 Bend 2 1 5 101.04976 -0.00336
8 Bend 3 2 4 102.45991 -0.00038
9 Torsion 3 2 1 5 54.37921 -0.00044
10 Torsion 4 2 1 5 -54.16761 0.00056
Restricting large step in mode 1 eval= 1.1D-03 step=-4.1D-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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 619.4
Time prior to 1st pass: 619.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2845906186 -1.61D+03 1.71D-03 8.33D-03 620.8
d= 0,ls=0.0,diis 2 -1357.2863886692 -1.80D-03 4.98D-04 5.11D-04 622.2
d= 0,ls=0.0,diis 3 -1357.2864710327 -8.24D-05 1.59D-04 3.49D-04 623.6
d= 0,ls=0.0,diis 4 -1357.2865169976 -4.60D-05 7.35D-05 4.87D-05 624.9
d= 0,ls=0.0,diis 5 -1357.2865241261 -7.13D-06 2.61D-05 3.83D-06 626.3
d= 0,ls=0.0,diis 6 -1357.2865248173 -6.91D-07 1.13D-05 1.99D-07 627.7
d= 0,ls=0.0,diis 7 -1357.2865248645 -4.72D-08 6.90D-06 2.75D-08 629.0
Total DFT energy = -1357.286524864528
One electron energy = -2381.190655444466
Coulomb energy = 862.714767452816
Exchange-Corr. energy = -88.072656961333
Nuclear repulsion energy = 249.262020088455
Numeric. integr. density = 58.000004906465
Total iterative time = 9.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024823D+02
MO Center= 7.8D-01, 4.9D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024792D+02
MO Center= 8.0D-01, -3.5D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972571D+01
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045117D+01
MO Center= -1.9D-01, 6.9D-01, 3.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564184 2 C s 37 0.464341 2 C s
49 0.029659 2 C s
Vector 5 Occ=2.000000D+00 E=-9.624069D+00
MO Center= 7.8D-01, 4.9D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616103 3 Cl s 65 0.496342 3 Cl s
64 -0.327300 3 Cl s 63 -0.121984 3 Cl s
67 0.050276 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.621209D+00
MO Center= 8.0D-01, -3.5D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616096 4 Cl s 100 0.496337 4 Cl s
99 -0.327298 4 Cl s 98 -0.121983 4 Cl s
102 0.050310 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091391D+00
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598015 1 S s 3 0.515965 1 S s
2 -0.320412 1 S s 1 -0.119722 1 S s
5 0.046460 1 S s 49 0.037361 2 C s
Vector 8 Occ=2.000000D+00 E=-7.348447D+00
MO Center= 7.8D-01, 4.9D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.057100 3 Cl pz 69 -0.634026 3 Cl px
74 0.286555 3 Cl pz 72 -0.171870 3 Cl px
70 0.117388 3 Cl py 77 0.039460 3 Cl pz
73 0.031818 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.345550D+00
MO Center= 8.0D-01, -3.5D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.811365 4 Cl pz 105 -0.679528 4 Cl py
104 0.642766 4 Cl px 109 0.219942 4 Cl pz
108 -0.184200 4 Cl py 107 0.174239 4 Cl px
112 0.030278 4 Cl pz 111 -0.025388 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.342912D+00
MO Center= 7.8D-01, 4.9D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.939407 3 Cl px 71 0.620849 3 Cl pz
70 -0.516955 3 Cl py 72 0.254546 3 Cl px
74 0.168230 3 Cl pz 73 -0.140076 3 Cl py
75 0.033937 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.342799D+00
MO Center= 7.8D-01, 4.9D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.119880 3 Cl py 69 0.500202 3 Cl px
73 0.303445 3 Cl py 71 0.175641 3 Cl pz
72 0.135539 3 Cl px 74 0.047590 3 Cl pz
76 0.040461 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.340060D+00
MO Center= 8.0D-01, -3.5D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.885088 4 Cl px 106 -0.848912 4 Cl pz
107 0.239828 4 Cl px 109 -0.230026 4 Cl pz
105 -0.176406 4 Cl py 108 -0.047799 4 Cl py
110 0.031985 4 Cl px 112 -0.030684 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.339920D+00
MO Center= 8.0D-01, -3.5D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.020629 4 Cl py 104 0.581486 4 Cl px
106 0.394153 4 Cl pz 108 0.276550 4 Cl py
107 0.157563 4 Cl px 109 0.106802 4 Cl pz
111 0.036897 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013077D+00
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.636068 1 S py 8 0.340179 1 S py
12 0.229005 1 S pz 10 0.212379 1 S px
9 0.122476 1 S pz 7 0.113618 1 S px
14 0.050392 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010045D+00
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.673879 1 S px 7 0.360740 1 S px
11 -0.179822 1 S py 12 -0.125950 1 S pz
8 -0.096232 1 S py 9 -0.067413 1 S pz
13 0.052493 1 S px
Vector 16 Occ=2.000000D+00 E=-6.006797D+00
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.659067 1 S pz 9 0.353107 1 S pz
11 -0.255646 1 S py 8 -0.136963 1 S py
10 0.054961 1 S px 15 0.049355 1 S pz
7 0.029446 1 S px
Vector 17 Occ=2.000000D+00 E=-7.834802D-01
MO Center= 3.2D-01, 1.7D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.345666 3 Cl s 102 0.340380 4 Cl s
68 0.317064 3 Cl s 103 0.312094 4 Cl s
49 -0.294857 2 C s 41 0.237553 2 C s
66 -0.235094 3 Cl s 101 -0.231619 4 Cl s
5 0.172537 1 S s 22 0.132662 1 S s
Vector 18 Occ=2.000000D+00 E=-7.119400D-01
MO Center= 7.1D-01, 1.2D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.443300 3 Cl s 102 -0.439367 4 Cl s
68 0.403918 3 Cl s 103 -0.400059 4 Cl s
66 -0.296821 3 Cl s 101 0.294373 4 Cl s
65 -0.147596 3 Cl s 100 0.146358 4 Cl s
64 0.074962 3 Cl s 99 -0.074347 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.550212D-01
MO Center= -1.0D+00, -1.7D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.545270 1 S s 6 0.345417 1 S s
4 -0.312668 1 S s 102 -0.208809 4 Cl s
103 -0.197824 4 Cl s 67 -0.195176 3 Cl s
68 -0.184368 3 Cl s 3 -0.169265 1 S s
101 0.138925 4 Cl s 66 0.129696 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.644383D-01
MO Center= -3.1D-01, -2.0D-02, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.368827 2 C s 45 0.324936 2 C s
49 -0.237659 2 C s 5 -0.222499 1 S s
103 -0.200090 4 Cl s 68 -0.196413 3 Cl s
102 -0.181238 4 Cl s 67 -0.176652 3 Cl s
6 -0.171693 1 S s 17 0.138565 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266584D-01
MO Center= -6.6D-01, -9.3D-02, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.286152 1 S py 80 -0.195542 3 Cl pz
134 -0.177195 5 H s 42 -0.171361 2 C px
115 0.160591 4 Cl pz 14 0.156002 1 S py
6 0.136445 1 S s 71 0.127606 3 Cl pz
46 -0.117739 2 C px 133 -0.117979 5 H s
Vector 22 Occ=2.000000D+00 E=-2.929216D-01
MO Center= 3.9D-01, 1.5D-01, -6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.233845 3 Cl px 113 -0.229909 4 Cl px
44 0.203948 2 C pz 80 -0.170813 3 Cl pz
114 0.161094 4 Cl py 48 0.154018 2 C pz
69 -0.149145 3 Cl px 104 0.147688 4 Cl px
115 -0.139652 4 Cl pz 103 -0.129686 4 Cl s
Vector 23 Occ=2.000000D+00 E=-2.657885D-01
MO Center= -3.1D-01, 1.2D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.306377 2 C s 16 0.265163 1 S px
6 -0.225543 1 S s 114 -0.217673 4 Cl py
79 -0.200588 3 Cl py 22 -0.163348 1 S s
5 -0.159345 1 S s 13 0.142312 1 S px
105 0.136785 4 Cl py 117 -0.128398 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.334407D-01
MO Center= 2.6D-01, 5.2D-02, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.251724 3 Cl py 115 0.242712 4 Cl pz
49 -0.216598 2 C s 6 -0.168512 1 S s
78 -0.161545 3 Cl px 82 0.161628 3 Cl py
113 -0.161504 4 Cl px 114 0.158455 4 Cl py
70 -0.156415 3 Cl py 106 -0.153199 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.031317D-01
MO Center= 5.5D-01, 2.1D-02, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.339226 4 Cl py 79 0.312128 3 Cl py
117 -0.230149 4 Cl py 82 0.219694 3 Cl py
105 0.207469 4 Cl py 70 -0.192013 3 Cl py
113 -0.178814 4 Cl px 111 -0.156010 4 Cl py
80 0.152509 3 Cl pz 76 0.145057 3 Cl py
Vector 26 Occ=2.000000D+00 E=-1.809889D-01
MO Center= -1.9D-01, 6.9D-02, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.318001 3 Cl px 16 0.308404 1 S px
113 0.284799 4 Cl px 81 0.226047 3 Cl px
116 0.203202 4 Cl px 69 -0.195905 3 Cl px
104 -0.175506 4 Cl px 6 -0.172500 1 S s
13 0.159789 1 S px 19 0.155591 1 S px
Vector 27 Occ=2.000000D+00 E=-1.735786D-01
MO Center= 7.0D-01, 9.7D-02, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.384688 4 Cl pz 80 0.285955 3 Cl pz
118 0.277580 4 Cl pz 79 -0.238308 3 Cl py
106 -0.234341 4 Cl pz 83 0.203446 3 Cl pz
82 -0.177440 3 Cl py 112 0.177096 4 Cl pz
71 -0.174250 3 Cl pz 78 0.169565 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.282366D-01
MO Center= -1.2D+00, -1.5D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.491235 1 S pz 21 0.339013 1 S pz
15 0.236399 1 S pz 113 0.217768 4 Cl px
17 -0.183224 1 S py 78 -0.177694 3 Cl px
116 0.170777 4 Cl px 12 -0.162946 1 S pz
81 -0.135866 3 Cl px 104 -0.132794 4 Cl px
Vector 29 Occ=2.000000D+00 E=-8.008853D-02
MO Center= -5.7D-02, 5.3D-01, -3.8D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388940 2 C s 47 0.306120 2 C py
49 0.291006 2 C s 43 0.266766 2 C py
22 -0.253302 1 S s 41 0.243996 2 C s
114 -0.230494 4 Cl py 79 -0.196543 3 Cl py
117 -0.190455 4 Cl py 39 0.182253 2 C py
Vector 30 Occ=0.000000D+00 E= 1.291117D-01
MO Center= -2.4D+00, -2.0D+00, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.534288 1 S s 136 -3.952824 5 H s
49 -2.452110 2 C s 23 1.777121 1 S px
24 -0.952227 1 S py 51 0.626501 2 C py
19 -0.538630 1 S px 25 -0.481782 1 S pz
6 -0.474450 1 S s 84 0.455864 3 Cl s
Vector 31 Occ=0.000000D+00 E= 1.614080D-01
MO Center= 1.0D+00, -2.8D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.611750 2 C s 84 -3.823838 3 Cl s
119 -3.444401 4 Cl s 50 2.083040 2 C px
87 -1.810572 3 Cl pz 23 1.498234 1 S px
22 1.390721 1 S s 122 1.324392 4 Cl pz
51 -1.247580 2 C py 85 1.217390 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.637961D-01
MO Center= -1.5D+00, -3.7D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.030764 2 C s 22 -3.016242 1 S s
23 -2.395097 1 S px 136 -1.796805 5 H s
24 -1.681260 1 S py 51 -1.267514 2 C py
119 -1.069469 4 Cl s 84 -1.056347 3 Cl s
50 -0.684945 2 C px 87 -0.456685 3 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.705577D-01
MO Center= -1.6D+00, 3.0D-01, 8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.645199 2 C s 22 -6.303355 1 S s
84 -3.583008 3 Cl s 51 -2.363779 2 C py
119 -1.872169 4 Cl s 136 1.369585 5 H s
52 -1.218921 2 C pz 50 -1.064239 2 C px
24 -1.025992 1 S py 19 -0.930859 1 S px
Vector 34 Occ=0.000000D+00 E= 1.715078D-01
MO Center= 3.9D-01, 1.2D-01, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.938129 2 C s 119 -3.595022 4 Cl s
22 -2.102330 1 S s 122 1.486800 4 Cl pz
51 -1.422922 2 C py 87 1.290268 3 Cl pz
120 1.199735 4 Cl px 52 1.157146 2 C pz
84 1.024176 3 Cl s 121 -0.869777 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.891039D-01
MO Center= -1.7D+00, -5.8D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.269660 1 S pz 52 -2.024377 2 C pz
119 1.593906 4 Cl s 84 -1.484797 3 Cl s
21 -0.999891 1 S pz 87 -0.740417 3 Cl pz
121 0.738899 4 Cl py 24 -0.682303 1 S py
51 0.636103 2 C py 120 -0.559169 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.069798D-01
MO Center= -3.1D-01, 4.6D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.656976 2 C s 22 -6.614560 1 S s
119 -4.340447 4 Cl s 84 -4.302444 3 Cl s
136 3.582473 5 H s 51 -3.504175 2 C py
24 3.259871 1 S py 50 1.487397 2 C px
25 1.235827 1 S pz 23 -1.224641 1 S px
Vector 37 Occ=0.000000D+00 E= 2.187514D-01
MO Center= 9.2D-01, -1.3D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.788443 2 C s 22 -2.622735 1 S s
119 -1.909942 4 Cl s 84 -1.813105 3 Cl s
51 -1.585662 2 C py 23 -1.344868 1 S px
85 1.240423 3 Cl px 120 1.200430 4 Cl px
45 -0.600047 2 C s 50 -0.553567 2 C px
Vector 38 Occ=0.000000D+00 E= 2.300662D-01
MO Center= 6.1D-01, -4.1D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.535714 4 Cl py 22 -0.987051 1 S s
86 -0.987926 3 Cl py 136 0.909329 5 H s
119 -0.899072 4 Cl s 117 -0.778427 4 Cl py
122 0.665362 4 Cl pz 84 0.481923 3 Cl s
82 0.464136 3 Cl py 51 -0.457592 2 C py
Vector 39 Occ=0.000000D+00 E= 2.348211D-01
MO Center= -5.5D-01, -1.9D-01, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.406322 5 H s 22 -3.623396 1 S s
24 2.360693 1 S py 49 -2.076205 2 C s
87 1.098293 3 Cl pz 45 1.066315 2 C s
20 -1.050613 1 S py 86 1.005018 3 Cl py
50 -0.995680 2 C px 25 0.900469 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.468383D-01
MO Center= 2.7D-01, 6.8D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.989619 2 C s 22 -6.439228 1 S s
119 -4.825207 4 Cl s 51 -4.440523 2 C py
84 -2.361662 3 Cl s 136 2.200856 5 H s
86 1.897097 3 Cl py 87 -1.526093 3 Cl pz
23 -1.444625 1 S px 120 1.413855 4 Cl px
Vector 41 Occ=0.000000D+00 E= 2.515471D-01
MO Center= 2.5D-01, 2.0D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.484251 2 C s 22 -5.258474 1 S s
84 -4.457737 3 Cl s 51 -3.020094 2 C py
52 -2.753519 2 C pz 122 2.333713 4 Cl pz
119 -2.107482 4 Cl s 136 2.082946 5 H s
85 1.946161 3 Cl px 24 1.351659 1 S py
Vector 42 Occ=0.000000D+00 E= 2.573143D-01
MO Center= 6.9D-01, 5.1D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.731408 2 C s 84 -3.465897 3 Cl s
52 -2.734726 2 C pz 22 -1.902150 1 S s
120 1.482785 4 Cl px 25 1.372640 1 S pz
136 1.056868 5 H s 87 -0.993786 3 Cl pz
121 0.938891 4 Cl py 85 -0.899321 3 Cl px
Vector 43 Occ=0.000000D+00 E= 2.596208D-01
MO Center= -3.2D-01, 1.0D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.412943 2 C s 119 -5.710844 4 Cl s
50 5.588650 2 C px 84 -5.435737 3 Cl s
51 -2.398614 2 C py 24 1.855505 1 S py
136 1.687082 5 H s 22 1.204772 1 S s
87 -1.047646 3 Cl pz 122 0.892483 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.723662D-01
MO Center= -1.0D+00, -3.7D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.688457 1 S s 49 -11.081211 2 C s
23 3.500499 1 S px 136 -2.897286 5 H s
50 2.123306 2 C px 6 -1.457362 1 S s
51 1.385656 2 C py 45 1.004410 2 C s
119 0.902601 4 Cl s 84 0.862475 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.827581D-01
MO Center= -8.7D-01, 3.2D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.380731 2 C s 22 -3.144148 1 S s
84 -2.656031 3 Cl s 135 2.611223 5 H s
52 -1.853279 2 C pz 24 -1.783513 1 S py
23 -1.754121 1 S px 136 -1.739252 5 H s
20 1.572593 1 S py 51 1.154984 2 C py
Vector 46 Occ=0.000000D+00 E= 2.887211D-01
MO Center= -7.4D-02, 3.7D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.968849 2 C pz 119 -4.339591 4 Cl s
84 2.889549 3 Cl s 49 2.679184 2 C s
121 -1.810163 4 Cl py 51 -1.516646 2 C py
25 -1.381285 1 S pz 120 1.179869 4 Cl px
85 -1.172714 3 Cl px 86 1.161547 3 Cl py
Vector 47 Occ=0.000000D+00 E= 3.015609D-01
MO Center= -7.9D-01, 1.2D-01, -9.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.866453 2 C s 84 -5.660412 3 Cl s
119 -5.661734 4 Cl s 50 5.133523 2 C px
24 2.770252 1 S py 51 -2.442519 2 C py
87 -1.741640 3 Cl pz 136 1.724339 5 H s
19 -1.577385 1 S px 122 1.449612 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.289569D-01
MO Center= 3.5D-01, 2.2D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.737745 1 S s 84 -7.258774 3 Cl s
119 -4.785079 4 Cl s 50 4.117193 2 C px
23 2.922118 1 S px 87 -2.311348 3 Cl pz
85 1.589141 3 Cl px 135 -1.230693 5 H s
19 1.194479 1 S px 120 1.196923 4 Cl px
Vector 49 Occ=0.000000D+00 E= 3.409752D-01
MO Center= 4.7D-01, 7.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.583487 3 Cl s 119 -7.190044 4 Cl s
52 3.731079 2 C pz 49 -3.565726 2 C s
22 3.534141 1 S s 87 2.459768 3 Cl pz
122 1.875804 4 Cl pz 121 -1.646547 4 Cl py
120 1.491519 4 Cl px 85 -1.213906 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.745736D-01
MO Center= -7.9D-01, 6.4D-01, 1.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.981587 2 C s 119 -14.469916 4 Cl s
84 -12.784448 3 Cl s 22 -10.072805 1 S s
51 -8.640093 2 C py 122 2.909484 4 Cl pz
87 -2.808460 3 Cl pz 120 2.313652 4 Cl px
52 -2.084310 2 C pz 85 1.995061 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.785909D-01
MO Center= -1.8D+00, -1.2D-01, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.624583 2 C s 22 -4.835629 1 S s
20 -2.252303 1 S py 119 -2.224211 4 Cl s
84 -2.159748 3 Cl s 51 -2.013613 2 C py
23 -1.907109 1 S px 24 1.831429 1 S py
136 1.347063 5 H s 21 -1.162407 1 S pz
Vector 52 Occ=0.000000D+00 E= 4.965526D-01
MO Center= -1.8D+00, -1.8D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.213439 1 S pz 20 -1.431087 1 S py
25 -1.433847 1 S pz 22 -1.237680 1 S s
24 0.967608 1 S py 18 -0.789391 1 S pz
19 -0.702414 1 S px 50 -0.548908 2 C px
81 -0.540229 3 Cl px 83 0.534925 3 Cl pz
Vector 53 Occ=0.000000D+00 E= 4.980006D-01
MO Center= -1.7D+00, -1.8D-01, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.189375 2 C s 19 2.698055 1 S px
119 -2.102617 4 Cl s 22 1.915462 1 S s
84 -1.787316 3 Cl s 50 1.509439 2 C px
23 -1.121726 1 S px 21 1.004117 1 S pz
136 -0.817358 5 H s 116 0.792029 4 Cl px
Vector 54 Occ=0.000000D+00 E= 5.575953D-01
MO Center= -4.6D-01, 5.8D-02, -5.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.639980 2 C s 119 -7.211567 4 Cl s
84 -4.439489 3 Cl s 51 -3.965494 2 C py
22 -3.593330 1 S s 135 -1.993942 5 H s
20 -1.554703 1 S py 122 1.484034 4 Cl pz
50 1.338518 2 C px 136 1.196716 5 H s
Vector 55 Occ=0.000000D+00 E= 5.634647D-01
MO Center= -1.7D-01, -1.7D-01, -9.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.139992 2 C s 84 -5.044435 3 Cl s
119 -2.951791 4 Cl s 22 -2.635996 1 S s
51 -2.405668 2 C py 87 -1.664342 3 Cl pz
135 -1.495443 5 H s 52 -1.280187 2 C pz
118 1.130709 4 Cl pz 21 -1.120000 1 S pz
Vector 56 Occ=0.000000D+00 E= 5.776319D-01
MO Center= -9.4D-01, -6.8D-02, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.411650 2 C s 84 -2.647661 3 Cl s
22 -2.119939 1 S s 52 -1.813086 2 C pz
119 0.687670 4 Cl s 83 -0.564379 3 Cl pz
136 0.533072 5 H s 23 -0.475379 1 S px
117 0.416567 4 Cl py 25 0.401000 1 S pz
Vector 57 Occ=0.000000D+00 E= 5.899630D-01
MO Center= 5.9D-01, -2.4D-01, 7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.168885 1 S s 45 -1.415762 2 C s
135 -1.064849 5 H s 118 -0.997542 4 Cl pz
117 0.991474 4 Cl py 84 -0.903031 3 Cl s
83 0.877426 3 Cl pz 116 -0.789922 4 Cl px
19 0.713097 1 S px 85 0.687433 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.060342D-01
MO Center= 4.6D-01, 2.7D-01, -3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.526532 3 Cl pz 84 1.483972 3 Cl s
52 1.261468 2 C pz 118 1.078128 4 Cl pz
49 -1.066515 2 C s 122 -0.679166 4 Cl pz
119 -0.649840 4 Cl s 22 0.541568 1 S s
81 -0.540298 3 Cl px 87 -0.525133 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.252390D-01
MO Center= -8.7D-01, -3.2D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.398255 2 C s 119 -4.381329 4 Cl s
135 -3.841608 5 H s 84 -3.764713 3 Cl s
20 -3.135900 1 S py 51 -2.664295 2 C py
22 -2.087712 1 S s 136 1.896403 5 H s
24 1.646187 1 S py 21 -1.114991 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.429427D-01
MO Center= 3.2D-01, -9.9D-02, -3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.563899 2 C s 119 -2.588693 4 Cl s
84 -2.334324 3 Cl s 135 -1.609599 5 H s
45 1.513733 2 C s 51 -1.289885 2 C py
83 -1.260112 3 Cl pz 117 -0.948378 4 Cl py
46 0.937518 2 C px 82 -0.904741 3 Cl py
Vector 61 Occ=0.000000D+00 E= 6.477751D-01
MO Center= 3.0D-01, 1.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.130363 2 C s 84 -2.972900 3 Cl s
119 -2.689387 4 Cl s 50 2.158817 2 C px
46 -1.431657 2 C px 51 -1.423386 2 C py
6 -1.169235 1 S s 24 1.009036 1 S py
87 -0.959752 3 Cl pz 122 0.947611 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.505766D-01
MO Center= 4.5D-01, -9.7D-03, -3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.357541 2 C s 135 -2.265163 5 H s
22 -2.077629 1 S s 136 1.920553 5 H s
20 -1.671378 1 S py 51 -1.345505 2 C py
119 -1.323292 4 Cl s 81 -1.190826 3 Cl px
24 1.173394 1 S py 84 -1.119066 3 Cl s
Vector 63 Occ=0.000000D+00 E= 6.565961D-01
MO Center= 7.8D-01, 1.3D-02, -2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.826339 2 C s 116 1.441368 4 Cl px
81 -1.379417 3 Cl px 85 1.202505 3 Cl px
120 -1.114653 4 Cl px 22 -0.921173 1 S s
118 -0.862537 4 Cl pz 122 0.766525 4 Cl pz
113 -0.592153 4 Cl px 25 -0.563368 1 S pz
Vector 64 Occ=0.000000D+00 E= 6.595631D-01
MO Center= 4.9D-01, 1.9D-01, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.310391 2 C s 22 -3.431828 1 S s
119 -2.814308 4 Cl s 84 -2.550242 3 Cl s
51 -2.535317 2 C py 45 -1.397525 2 C s
82 -1.233766 3 Cl py 135 -1.122684 5 H s
86 1.066364 3 Cl py 136 1.053007 5 H s
Vector 65 Occ=0.000000D+00 E= 6.629037D-01
MO Center= 6.5D-01, -1.6D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.636011 4 Cl py 49 -1.272606 2 C s
82 -1.257218 3 Cl py 121 -1.132247 4 Cl py
52 1.121097 2 C pz 84 1.078233 3 Cl s
86 0.975054 3 Cl py 48 -0.708169 2 C pz
122 -0.682395 4 Cl pz 114 -0.637320 4 Cl py
Vector 66 Occ=0.000000D+00 E= 6.993044D-01
MO Center= 3.4D-01, 1.9D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.392823 2 C pz 83 0.737243 3 Cl pz
52 -0.713784 2 C pz 22 0.649987 1 S s
118 0.450154 4 Cl pz 93 0.425603 3 Cl d -2
25 0.387554 1 S pz 44 -0.374275 2 C pz
84 0.358025 3 Cl s 68 0.354719 3 Cl s
Vector 67 Occ=0.000000D+00 E= 7.066251D-01
MO Center= 2.3D-01, -7.6D-04, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.004730 2 C s 22 -4.304968 1 S s
119 -1.997902 4 Cl s 136 1.932251 5 H s
84 -1.870781 3 Cl s 51 -1.246603 2 C py
20 -1.062080 1 S py 24 0.925820 1 S py
6 0.900168 1 S s 135 -0.893908 5 H s
Vector 68 Occ=0.000000D+00 E= 7.446995D-01
MO Center= 6.1D-01, 5.1D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.890535 3 Cl s 49 -0.682710 2 C s
48 0.592800 2 C pz 117 -0.510018 4 Cl py
97 0.497869 3 Cl d 2 129 0.429430 4 Cl d -1
83 0.425050 3 Cl pz 21 0.391660 1 S pz
82 0.345267 3 Cl py 86 -0.299673 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.570280D-01
MO Center= 1.4D-01, 7.3D-02, -8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.531359 1 S s 49 3.334899 2 C s
119 -3.015245 4 Cl s 84 -2.955246 3 Cl s
46 1.091523 2 C px 50 1.096344 2 C px
136 -1.068349 5 H s 19 0.987821 1 S px
51 -0.836844 2 C py 6 -0.771919 1 S s
Vector 70 Occ=0.000000D+00 E= 7.705609D-01
MO Center= 2.9D-01, 2.8D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.580634 4 Cl s 48 -1.773091 2 C pz
84 -1.761365 3 Cl s 118 -0.891611 4 Cl pz
83 -0.709251 3 Cl pz 116 -0.699019 4 Cl px
81 0.673319 3 Cl px 87 -0.533298 3 Cl pz
47 0.495632 2 C py 122 -0.489401 4 Cl pz
Vector 71 Occ=0.000000D+00 E= 8.069115D-01
MO Center= -9.8D-01, -4.2D-02, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.179504 2 C s 6 -2.628591 1 S s
84 -2.481917 3 Cl s 119 -1.782046 4 Cl s
22 1.694985 1 S s 50 1.595213 2 C px
46 -1.506614 2 C px 51 -1.254424 2 C py
5 1.047704 1 S s 24 0.704823 1 S py
Vector 72 Occ=0.000000D+00 E= 8.750431D-01
MO Center= -1.2D-01, 7.6D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.513409 2 C s 84 -1.390330 3 Cl s
21 0.913450 1 S pz 83 -0.906166 3 Cl pz
48 -0.778038 2 C pz 25 -0.740248 1 S pz
85 0.729491 3 Cl px 116 0.678570 4 Cl px
81 -0.637471 3 Cl px 46 0.632968 2 C px
Vector 73 Occ=0.000000D+00 E= 8.811114D-01
MO Center= -7.8D-02, -6.9D-03, 6.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.752413 2 C s 6 -2.536228 1 S s
46 -2.154909 2 C px 84 -1.305527 3 Cl s
22 -1.201389 1 S s 119 -1.141700 4 Cl s
51 -1.079412 2 C py 20 -0.793530 1 S py
16 -0.749751 1 S px 19 -0.741805 1 S px
Vector 74 Occ=0.000000D+00 E= 8.904945D-01
MO Center= -3.6D-01, 9.0D-01, 9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.956256 2 C s 119 -6.417160 4 Cl s
84 -5.689109 3 Cl s 22 -2.692013 1 S s
51 -2.670858 2 C py 47 -2.218138 2 C py
6 -2.048417 1 S s 87 -1.375352 3 Cl pz
122 1.147519 4 Cl pz 120 1.018733 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.974554D-01
MO Center= 5.9D-01, 1.2D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.186033 2 C s 84 -2.738554 3 Cl s
48 -0.911425 2 C pz 81 0.799781 3 Cl px
6 -0.790628 1 S s 87 -0.775507 3 Cl pz
116 -0.674386 4 Cl px 52 -0.583775 2 C pz
51 -0.554813 2 C py 117 0.529183 4 Cl py
Vector 76 Occ=0.000000D+00 E= 9.566067D-01
MO Center= -3.9D-01, 1.4D-01, -5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.681463 3 Cl s 49 -1.668352 2 C s
50 -1.379292 2 C px 24 -1.106759 1 S py
45 -1.028329 2 C s 134 1.010266 5 H s
68 -0.972548 3 Cl s 20 0.938065 1 S py
46 0.914550 2 C px 52 0.889298 2 C pz
Vector 77 Occ=0.000000D+00 E= 9.666683D-01
MO Center= -9.5D-03, 1.7D-01, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.853036 4 Cl s 49 -2.128276 2 C s
48 1.705806 2 C pz 52 -1.659573 2 C pz
103 -1.410818 4 Cl s 50 -1.102710 2 C px
51 1.015463 2 C py 121 0.873337 4 Cl py
22 -0.867802 1 S s 46 0.865805 2 C px
Vector 78 Occ=0.000000D+00 E= 9.803791D-01
MO Center= -5.7D-01, 3.5D-02, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.103549 2 C s 84 -2.937592 3 Cl s
6 -2.517838 1 S s 119 -1.981796 4 Cl s
22 1.805580 1 S s 46 -1.538200 2 C px
50 1.440105 2 C px 134 1.264101 5 H s
135 -1.132604 5 H s 45 1.029944 2 C s
Vector 79 Occ=0.000000D+00 E= 1.038181D+00
MO Center= -1.5D+00, -9.2D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.727505 2 C s 6 -4.835169 1 S s
119 -4.333895 4 Cl s 84 -3.683267 3 Cl s
22 -3.295620 1 S s 51 -3.202442 2 C py
5 2.055770 1 S s 19 -1.790631 1 S px
122 0.843057 4 Cl pz 120 0.834225 4 Cl px
Vector 80 Occ=0.000000D+00 E= 1.063657D+00
MO Center= -1.1D+00, -7.3D-01, -4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.044086 2 C s 84 -2.240596 3 Cl s
52 -1.213296 2 C pz 142 -1.018632 5 H pz
22 -0.949940 1 S s 6 -0.763644 1 S s
48 0.766826 2 C pz 85 0.546858 3 Cl px
32 -0.534275 1 S d -1 103 -0.533947 4 Cl s
Vector 81 Occ=0.000000D+00 E= 1.108638D+00
MO Center= -9.2D-01, -5.3D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.402916 2 C s 119 -4.915159 4 Cl s
84 -4.315798 3 Cl s 51 -2.380729 2 C py
50 1.710796 2 C px 22 -1.142836 1 S s
6 -1.130877 1 S s 87 -1.084332 3 Cl pz
140 -1.083858 5 H px 46 -1.075470 2 C px
Vector 82 Occ=0.000000D+00 E= 1.190357D+00
MO Center= -3.6D-01, 2.6D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.739272 2 C s 22 -6.614635 1 S s
45 -4.866667 2 C s 51 -2.850354 2 C py
6 2.548284 1 S s 119 -2.560660 4 Cl s
23 -2.495040 1 S px 84 -2.238230 3 Cl s
41 1.993594 2 C s 19 1.266178 1 S px
Vector 83 Occ=0.000000D+00 E= 1.265429D+00
MO Center= -7.2D-02, 2.8D-01, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.373462 2 C s 22 -2.427275 1 S s
119 -2.128129 4 Cl s 84 -1.846398 3 Cl s
51 -1.512781 2 C py 47 -1.381062 2 C py
62 -0.791727 2 C d 2 68 -0.744203 3 Cl s
23 -0.672122 1 S px 103 -0.666406 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.298110D+00
MO Center= 1.1D-01, 4.4D-01, -1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.610286 3 Cl s 119 -1.792288 4 Cl s
68 -1.494581 3 Cl s 103 1.400976 4 Cl s
67 1.174052 3 Cl s 102 -1.171002 4 Cl s
49 -1.123742 2 C s 52 1.069271 2 C pz
61 -0.906784 2 C d 1 87 0.906144 3 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.312100D+00
MO Center= 7.4D-02, 2.1D-01, -7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.584876 3 Cl s 119 -1.485350 4 Cl s
102 -1.319199 4 Cl s 103 1.318210 4 Cl s
68 -1.145841 3 Cl s 67 1.130552 3 Cl s
87 0.751233 3 Cl pz 59 -0.682328 2 C d -1
48 0.623057 2 C pz 83 -0.595293 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.318320D+00
MO Center= 3.2D-02, 4.1D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.972049 3 Cl s 49 0.938186 2 C s
84 -0.921312 3 Cl s 67 -0.827665 3 Cl s
60 -0.768563 2 C d 0 62 0.758441 2 C d 2
81 -0.555457 3 Cl px 58 -0.506810 2 C d -2
45 -0.411682 2 C s 31 -0.387149 1 S d -2
Vector 87 Occ=0.000000D+00 E= 1.444159D+00
MO Center= 8.2D-02, 2.2D-01, -3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.921525 2 C s 6 -3.925701 1 S s
103 -2.521107 4 Cl s 68 -2.190017 3 Cl s
47 -2.099059 2 C py 49 1.958885 2 C s
41 -1.664147 2 C s 16 -1.646040 1 S px
102 1.408593 4 Cl s 46 -1.353313 2 C px
Vector 88 Occ=0.000000D+00 E= 1.510322D+00
MO Center= -6.5D-01, -1.8D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.784402 2 C s 46 -3.307814 2 C px
119 -2.512192 4 Cl s 17 -2.485426 1 S py
103 2.288220 4 Cl s 84 -1.891691 3 Cl s
134 -1.827950 5 H s 135 -1.832731 5 H s
141 -1.765955 5 H py 58 1.519690 2 C d -2
Vector 89 Occ=0.000000D+00 E= 1.530906D+00
MO Center= 1.1D-01, 5.6D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.113161 3 Cl s 48 3.547842 2 C pz
103 -2.276037 4 Cl s 84 -1.743803 3 Cl s
61 -1.625834 2 C d 1 83 1.537873 3 Cl pz
52 -1.440325 2 C pz 67 -1.433033 3 Cl s
119 1.130697 4 Cl s 46 -1.083387 2 C px
Vector 90 Occ=0.000000D+00 E= 1.547342D+00
MO Center= -5.8D-01, -4.7D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.906517 2 C s 103 -3.181610 4 Cl s
6 3.028176 1 S s 22 -2.821581 1 S s
46 2.441784 2 C px 135 -2.206726 5 H s
45 2.013593 2 C s 141 -1.857517 5 H py
68 -1.676848 3 Cl s 134 -1.678650 5 H s
Vector 91 Occ=0.000000D+00 E= 1.917752D+00
MO Center= -1.7D+00, -1.4D-01, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.943692 1 S pz 15 -1.651115 1 S pz
21 -1.210911 1 S pz 17 -0.861663 1 S py
14 0.727925 1 S py 48 -0.645080 2 C pz
25 0.632543 1 S pz 49 -0.611019 2 C s
20 0.593253 1 S py 12 0.377160 1 S pz
Vector 92 Occ=0.000000D+00 E= 1.976886D+00
MO Center= -1.8D+00, -5.4D-02, -1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.769871 2 C s 17 2.350702 1 S py
119 -2.151469 4 Cl s 6 -2.089571 1 S s
84 -1.974092 3 Cl s 16 -1.815317 1 S px
134 1.587268 5 H s 14 -1.378891 1 S py
20 -1.325470 1 S py 18 1.168676 1 S pz
Vector 93 Occ=0.000000D+00 E= 2.120883D+00
MO Center= -1.7D+00, -1.1D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.644169 1 S s 16 2.605038 1 S px
45 -2.371990 2 C s 17 2.251319 1 S py
6 2.076762 1 S s 46 1.550763 2 C px
13 -1.487485 1 S px 14 -1.083531 1 S py
47 1.069195 2 C py 49 1.073136 2 C s
Vector 94 Occ=0.000000D+00 E= 2.400321D+00
MO Center= -1.5D+00, -1.2D-01, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.191300 2 C s 119 -0.939140 4 Cl s
28 0.849836 1 S d 0 33 -0.689460 1 S d 0
6 0.559550 1 S s 134 -0.476202 5 H s
51 -0.472056 2 C py 30 0.429448 1 S d 2
35 -0.415033 1 S d 2 135 -0.364924 5 H s
Vector 95 Occ=0.000000D+00 E= 2.406870D+00
MO Center= -1.5D+00, -1.0D-01, -1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.607341 2 C s 27 -0.961175 1 S d -1
84 -0.960741 3 Cl s 6 0.862964 1 S s
32 0.863508 1 S d -1 134 -0.728742 5 H s
135 -0.464781 5 H s 51 -0.414367 2 C py
22 -0.391216 1 S s 52 -0.391243 2 C pz
Vector 96 Occ=0.000000D+00 E= 2.429257D+00
MO Center= -1.2D+00, -1.0D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.762962 1 S d 1 34 -0.596510 1 S d 1
75 0.515766 3 Cl px 78 -0.501752 3 Cl px
27 -0.451259 1 S d -1 110 -0.434192 4 Cl px
113 0.400691 4 Cl px 32 0.367375 1 S d -1
48 -0.338445 2 C pz 81 0.328856 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470773D+00
MO Center= 7.4D-01, 7.0D-02, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.216202 3 Cl py 76 1.142401 3 Cl py
115 1.114461 4 Cl pz 112 -1.043266 4 Cl pz
114 0.787271 4 Cl py 82 0.768767 3 Cl py
111 -0.744478 4 Cl py 118 -0.746063 4 Cl pz
78 0.638815 3 Cl px 75 -0.607194 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482844D+00
MO Center= 6.5D-01, 4.0D-02, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.089064 3 Cl py 114 1.070974 4 Cl py
49 1.049893 2 C s 76 -1.019672 3 Cl py
111 -1.005010 4 Cl py 113 0.873307 4 Cl px
78 0.816891 3 Cl px 110 -0.816964 4 Cl px
75 -0.759988 3 Cl px 117 -0.639669 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.499101D+00
MO Center= -8.4D-01, -9.0D-02, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.807745 1 S d 2 30 0.743257 1 S d 2
45 0.617761 2 C s 16 -0.503979 1 S px
114 0.481365 4 Cl py 47 -0.473742 2 C py
6 -0.455106 1 S s 26 -0.421390 1 S d -2
111 -0.420956 4 Cl py 49 -0.415657 2 C s
Vector 100 Occ=0.000000D+00 E= 2.507648D+00
MO Center= 3.0D-01, 2.0D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.168151 4 Cl py 80 1.100597 3 Cl pz
111 1.044484 4 Cl py 77 -0.965941 3 Cl pz
117 0.634475 4 Cl py 83 -0.593781 3 Cl pz
79 0.578065 3 Cl py 76 -0.511197 3 Cl py
115 0.513559 4 Cl pz 78 0.476645 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.519171D+00
MO Center= 5.0D-01, -1.5D-02, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.074577 2 C s 22 -1.083077 1 S s
113 -1.070956 4 Cl px 78 -1.014727 3 Cl px
110 0.974989 4 Cl px 75 0.917881 3 Cl px
79 0.909673 3 Cl py 76 -0.836392 3 Cl py
84 -0.777532 3 Cl s 119 -0.705251 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.571202D+00
MO Center= 1.0D-02, -8.3D-02, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.401875 2 C s 134 1.339747 5 H s
17 1.057106 1 S py 46 0.909633 2 C px
80 -0.786129 3 Cl pz 115 0.746502 4 Cl pz
45 -0.692816 2 C s 31 0.673071 1 S d -2
77 0.670656 3 Cl pz 112 -0.646621 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.597387D+00
MO Center= 6.0D-01, 1.5D-01, -5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.235146 4 Cl s 78 -0.901175 3 Cl px
113 0.856770 4 Cl px 48 0.845113 2 C pz
115 0.841270 4 Cl pz 52 -0.761988 2 C pz
75 0.718304 3 Cl px 110 -0.668298 4 Cl px
88 -0.640829 3 Cl d -2 112 -0.643523 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605029D+00
MO Center= 2.0D-01, 4.7D-02, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.263409 2 C s 84 -1.705570 3 Cl s
119 -0.874465 4 Cl s 50 0.834832 2 C px
134 -0.826746 5 H s 80 0.818789 3 Cl pz
46 -0.797901 2 C px 17 -0.727684 1 S py
31 -0.675505 1 S d -2 52 -0.674872 2 C pz
Vector 105 Occ=0.000000D+00 E= 2.617200D+00
MO Center= 4.1D-01, -1.0D-01, 8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.406869 2 C s 22 1.316712 1 S s
80 -0.607407 3 Cl pz 114 -0.571827 4 Cl py
115 0.540699 4 Cl pz 77 0.520620 3 Cl pz
111 0.473535 4 Cl py 135 -0.467823 5 H s
31 -0.451384 1 S d -2 112 -0.441812 4 Cl pz
Vector 106 Occ=0.000000D+00 E= 2.622313D+00
MO Center= 6.3D-01, 1.3D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.601013 2 C s 92 0.592861 3 Cl d 2
119 -0.521150 4 Cl s 113 -0.471469 4 Cl px
127 -0.448449 4 Cl d 2 126 -0.442718 4 Cl d 1
91 -0.415279 3 Cl d 1 97 -0.397526 3 Cl d 2
110 0.389397 4 Cl px 78 0.346506 3 Cl px
Vector 107 Occ=0.000000D+00 E= 2.632829D+00
MO Center= 5.8D-01, 1.1D-01, -7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.813475 2 C pz 113 0.646502 4 Cl px
78 -0.633207 3 Cl px 110 -0.503496 4 Cl px
75 0.492931 3 Cl px 124 0.448590 4 Cl d -1
89 0.432876 3 Cl d -1 88 0.417533 3 Cl d -2
123 -0.415210 4 Cl d -2 68 0.372762 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.694464D+00
MO Center= 1.0D-01, 8.3D-02, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.453147 2 C s 17 -1.232243 1 S py
49 -1.206908 2 C s 134 -1.126616 5 H s
6 -0.986821 1 S s 46 -0.991402 2 C px
119 0.959664 4 Cl s 16 -0.933688 1 S px
84 0.928257 3 Cl s 31 -0.778597 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.714936D+00
MO Center= 5.7D-01, 5.9D-02, -9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.577270 4 Cl s 127 -0.534782 4 Cl d 2
48 0.522001 2 C pz 49 -0.501247 2 C s
89 -0.453027 3 Cl d -1 132 0.408312 4 Cl d 2
92 0.366689 3 Cl d 2 134 -0.355945 5 H s
94 0.353032 3 Cl d -1 29 -0.342503 1 S d 1
Vector 110 Occ=0.000000D+00 E= 2.740468D+00
MO Center= 4.3D-01, 3.9D-02, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.650425 2 C s 22 -1.748038 1 S s
6 -1.719011 1 S s 84 -1.380933 3 Cl s
119 -1.304947 4 Cl s 47 -1.144487 2 C py
51 -0.959579 2 C py 45 0.910148 2 C s
16 -0.848456 1 S px 134 0.738184 5 H s
Vector 111 Occ=0.000000D+00 E= 2.751664D+00
MO Center= 6.1D-01, 9.1D-02, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.569332 2 C s 119 -2.459720 4 Cl s
84 -2.251031 3 Cl s 6 -1.304927 1 S s
46 -1.280992 2 C px 51 -1.165145 2 C py
50 0.995606 2 C px 134 0.964018 5 H s
135 -0.786291 5 H s 20 -0.670090 1 S py
Vector 112 Occ=0.000000D+00 E= 2.790191D+00
MO Center= 6.3D-01, 1.4D-01, -4.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.276427 2 C pz 103 -0.661767 4 Cl s
68 0.655628 3 Cl s 52 -0.635900 2 C pz
125 -0.590728 4 Cl d 0 80 0.513438 3 Cl pz
84 -0.501119 3 Cl s 115 0.502389 4 Cl pz
130 0.486459 4 Cl d 0 91 -0.427864 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.807874D+00
MO Center= 6.3D-01, 1.8D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.196518 2 C pz 68 0.844026 3 Cl s
103 -0.786424 4 Cl s 119 -0.724669 4 Cl s
83 0.675357 3 Cl pz 90 -0.619536 3 Cl d 0
95 0.580251 3 Cl d 0 84 0.535758 3 Cl s
118 0.526610 4 Cl pz 124 -0.465183 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.857486D+00
MO Center= -5.8D-01, -4.6D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.453077 5 H s 49 2.187704 2 C s
6 -2.052415 1 S s 45 1.799153 2 C s
119 -1.226621 4 Cl s 133 -1.138107 5 H s
84 -1.082761 3 Cl s 135 -1.082239 5 H s
47 -0.909447 2 C py 19 -0.760314 1 S px
Vector 115 Occ=0.000000D+00 E= 2.940581D+00
MO Center= -2.4D-01, -4.0D-02, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.781818 2 C s 134 -2.561879 5 H s
45 2.268955 2 C s 17 -1.475337 1 S py
68 -1.364085 3 Cl s 103 -1.341618 4 Cl s
47 -1.228771 2 C py 22 -1.219761 1 S s
141 -0.909030 5 H py 133 0.888711 5 H s
Vector 116 Occ=0.000000D+00 E= 3.186966D+00
MO Center= -2.0D-01, 5.2D-01, -1.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.886414 2 C s 45 3.565667 2 C s
6 -1.665975 1 S s 22 1.651375 1 S s
43 -1.589848 2 C py 16 -1.408960 1 S px
39 1.078904 2 C py 119 1.077707 4 Cl s
84 1.032963 3 Cl s 17 -0.808027 1 S py
Vector 117 Occ=0.000000D+00 E= 3.362536D+00
MO Center= -7.0D-02, 5.0D-01, 4.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.773076 2 C px 103 -1.417519 4 Cl s
38 -1.149703 2 C px 45 1.031189 2 C s
6 1.024796 1 S s 68 -1.004948 3 Cl s
115 0.921331 4 Cl pz 80 -0.887984 3 Cl pz
16 0.836048 1 S px 46 0.826326 2 C px
Vector 118 Occ=0.000000D+00 E= 3.380403D+00
MO Center= 2.5D-02, 5.6D-01, -6.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.668099 3 Cl s 44 1.633150 2 C pz
103 -1.436058 4 Cl s 80 1.245321 3 Cl pz
40 -1.099738 2 C pz 61 -1.083035 2 C d 1
48 0.974116 2 C pz 78 -0.876070 3 Cl px
113 0.815964 4 Cl px 115 0.739022 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.587367D+00
MO Center= -1.9D-01, 5.4D-01, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.795955 2 C s 57 -1.038408 2 C d 2
45 -0.818943 2 C s 62 0.745922 2 C d 2
119 -0.669876 4 Cl s 22 -0.645293 1 S s
84 -0.631298 3 Cl s 51 -0.496875 2 C py
47 0.472917 2 C py 103 0.427910 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.636248D+00
MO Center= -1.7D-01, 6.4D-01, 5.7D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.977222 2 C d 0 103 -0.814617 4 Cl s
60 -0.650787 2 C d 0 115 0.611831 4 Cl pz
46 0.589645 2 C px 58 -0.541091 2 C d -2
119 0.514585 4 Cl s 49 -0.479200 2 C s
17 0.416024 1 S py 56 -0.411921 2 C d 1
Vector 121 Occ=0.000000D+00 E= 3.641192D+00
MO Center= -1.4D-01, 6.7D-01, -2.0D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.908679 3 Cl s 59 -0.823849 2 C d -1
48 0.818855 2 C pz 54 0.809633 2 C d -1
80 0.634917 3 Cl pz 56 -0.620274 2 C d 1
84 -0.590514 3 Cl s 49 0.528100 2 C s
103 -0.524680 4 Cl s 78 -0.453071 3 Cl px
Vector 122 Occ=0.000000D+00 E= 3.732436D+00
MO Center= -1.7D-01, 6.3D-01, 2.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.671461 2 C px 6 1.525289 1 S s
58 -1.167880 2 C d -2 53 1.051242 2 C d -2
22 -0.808336 1 S s 68 -0.759891 3 Cl s
16 0.736708 1 S px 84 0.735940 3 Cl s
49 -0.731638 2 C s 119 0.691473 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.741410D+00
MO Center= -1.7D-01, 6.4D-01, 2.9D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.080007 2 C pz 56 0.792746 2 C d 1
54 0.707900 2 C d -1 61 -0.708250 2 C d 1
68 0.663129 3 Cl s 59 -0.638361 2 C d -1
103 -0.637660 4 Cl s 55 0.379957 2 C d 0
60 -0.362578 2 C d 0 84 -0.352034 3 Cl s
Vector 124 Occ=0.000000D+00 E= 3.937462D+00
MO Center= -1.4D+00, -1.4D+00, -6.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.159545 5 H pz 84 -0.902026 3 Cl s
142 -0.773107 5 H pz 49 0.757900 2 C s
138 -0.463788 5 H py 52 -0.396192 2 C pz
119 0.326437 4 Cl s 141 0.299080 5 H py
22 -0.251128 1 S s 21 0.204055 1 S pz
Vector 125 Occ=0.000000D+00 E= 3.999971D+00
MO Center= -1.4D+00, -1.3D+00, -6.7D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.712788 2 C s 6 -1.583321 1 S s
137 1.107546 5 H px 119 -1.063237 4 Cl s
84 -1.044944 3 Cl s 140 -0.846149 5 H px
141 0.677480 5 H py 135 0.663614 5 H s
51 -0.610497 2 C py 138 -0.545976 5 H py
Vector 126 Occ=0.000000D+00 E= 4.087537D+00
MO Center= -1.3D+00, -1.3D+00, -6.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.660601 2 C s 119 -1.834777 4 Cl s
84 -1.631469 3 Cl s 22 -1.281394 1 S s
135 -1.246917 5 H s 141 -1.144831 5 H py
51 -1.118223 2 C py 138 1.066402 5 H py
6 0.554211 1 S s 137 0.540228 5 H px
Vector 127 Occ=0.000000D+00 E= 8.269895D+00
MO Center= -1.7D+00, -1.7D-01, -1.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.017351 1 S s 49 -2.828842 2 C s
3 -2.562671 1 S s 5 -1.892160 1 S s
119 1.104010 4 Cl s 84 1.065774 3 Cl s
6 1.002523 1 S s 51 0.738021 2 C py
2 0.456639 1 S s 134 0.361281 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012166D+01
MO Center= 7.8D-01, 4.9D-01, -1.5D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.169522 3 Cl s 65 -2.669032 3 Cl s
67 -2.038193 3 Cl s 68 1.772018 3 Cl s
49 -1.514242 2 C s 22 1.151403 1 S s
119 0.755146 4 Cl s 84 -0.729678 3 Cl s
45 -0.623349 2 C s 51 0.547496 2 C py
Vector 129 Occ=0.000000D+00 E= 1.012774D+01
MO Center= 8.1D-01, -3.5D-01, 1.2D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.170232 4 Cl s 100 -2.669228 4 Cl s
102 -2.036899 4 Cl s 103 1.754555 4 Cl s
49 -1.406796 2 C s 22 1.098900 1 S s
84 0.890660 3 Cl s 119 -0.807658 4 Cl s
52 0.533668 2 C pz 45 -0.511900 2 C s
Vector 130 Occ=0.000000D+00 E= 1.769628D+01
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.267722 1 S pz 9 -1.115550 1 S pz
15 -0.880758 1 S pz 18 0.572106 1 S pz
11 -0.530223 1 S py 8 0.466605 1 S py
14 0.368246 1 S py 21 -0.329646 1 S pz
17 -0.239479 1 S py 25 0.177263 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778748D+01
MO Center= -1.8D+00, -1.6D-01, -1.7D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.488954 2 C s 11 1.033342 1 S py
8 -0.903904 1 S py 10 -0.781880 1 S px
14 -0.750025 1 S py 7 0.683624 1 S px
17 0.661273 1 S py 119 -0.608950 4 Cl s
13 0.568177 1 S px 84 -0.570357 3 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794227D+01
MO Center= -1.8D+00, -1.6D-01, -1.8D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.158904 1 S px 7 -1.001211 1 S px
16 0.925633 1 S px 13 -0.918444 1 S px
45 -0.869395 2 C s 11 0.768521 1 S py
6 0.725301 1 S s 17 0.702004 1 S py
22 -0.669676 1 S s 8 -0.663987 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365662D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182487 2 C s 36 2.026389 2 C s
49 1.947736 2 C s 45 -0.861723 2 C s
22 -0.811833 1 S s 41 0.587653 2 C s
119 -0.555465 4 Cl s 84 -0.546929 3 Cl s
51 -0.417304 2 C py 23 -0.277735 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612856D+01
MO Center= 7.9D-01, 6.8D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.103228 3 Cl py 70 2.081648 3 Cl py
109 -1.883228 4 Cl pz 106 -1.863666 4 Cl pz
76 -1.476819 3 Cl py 108 -1.358874 4 Cl py
105 -1.345033 4 Cl py 112 1.319843 4 Cl pz
111 0.955537 4 Cl py 72 -0.847431 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619969D+01
MO Center= 8.0D-01, -1.2D-02, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.382429 4 Cl py 105 2.359555 4 Cl py
73 2.092403 3 Cl py 70 2.072314 3 Cl py
111 -1.682086 4 Cl py 76 -1.476962 3 Cl py
107 1.009247 4 Cl px 104 0.999484 4 Cl px
49 0.956611 2 C s 114 0.891055 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621359D+01
MO Center= 7.9D-01, 2.1D-01, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.932217 3 Cl px 69 1.913904 3 Cl px
74 1.507392 3 Cl pz 71 1.493057 3 Cl pz
108 -1.428413 4 Cl py 105 -1.414868 4 Cl py
73 1.380174 3 Cl py 70 1.367197 3 Cl py
75 -1.365838 3 Cl px 107 -1.306550 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.625061D+01
MO Center= 8.0D-01, 2.8D-02, -1.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.194581 4 Cl px 104 2.174492 4 Cl px
72 1.916740 3 Cl px 69 1.899238 3 Cl px
110 -1.554563 4 Cl px 75 -1.357739 3 Cl px
109 -1.338213 4 Cl pz 106 -1.326213 4 Cl pz
73 -1.058113 3 Cl py 70 -1.048532 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701912D+01
MO Center= 7.8D-01, 9.2D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.904229 3 Cl pz 74 1.907644 3 Cl pz
104 1.663011 4 Cl px 107 1.666110 4 Cl px
69 -1.615666 3 Cl px 72 -1.618637 3 Cl px
106 1.468795 4 Cl pz 109 1.471542 4 Cl pz
77 -1.444555 3 Cl pz 110 -1.259495 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727894D+01
MO Center= 7.8D-01, 7.9D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.259893 3 Cl pz 74 2.259200 3 Cl pz
106 -2.007149 4 Cl pz 109 -2.006625 4 Cl pz
77 -1.734362 3 Cl pz 112 1.539412 4 Cl pz
80 1.179398 3 Cl pz 45 -1.119557 2 C s
105 1.091036 4 Cl py 108 1.090644 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895725D+02
MO Center= -1.8D+00, -1.7D-01, -1.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880678 1 S s 1 -1.538798 1 S s
3 -1.365444 1 S s 4 0.911891 1 S s
49 -0.637835 2 C s 5 -0.416591 1 S s
119 0.257437 4 Cl s 84 0.247500 3 Cl s
6 0.230524 1 S s 51 0.167381 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162252D+02
MO Center= 7.8D-01, 3.5D-01, -1.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.748939 3 Cl s 63 -1.406475 3 Cl s
65 -1.326027 3 Cl s 66 0.905355 3 Cl s
99 -0.787490 4 Cl s 98 0.633300 4 Cl s
100 0.596944 4 Cl s 67 -0.424286 3 Cl s
101 -0.407195 4 Cl s 68 0.352423 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162345D+02
MO Center= 8.0D-01, -2.1D-01, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.749007 4 Cl s 98 -1.406490 4 Cl s
100 -1.326431 4 Cl s 101 0.906360 4 Cl s
64 0.787555 3 Cl s 63 -0.633313 3 Cl s
65 -0.597399 3 Cl s 49 -0.441812 2 C s
102 -0.430629 4 Cl s 66 0.408589 3 Cl s
center of mass
--------------
x = -0.07552530 y = 0.10976448 z = -0.28017034
moments of inertia (a.u.)
------------------
565.209783904610 -49.072600652518 -8.623855723454
-49.072600652518 1008.759315510010 138.690411543939
-8.623855723454 138.690411543939 592.449874513433
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.023238 3.592752 3.592752 -7.162266
1 0 1 0 -0.717722 -2.801009 -2.801009 4.884296
1 0 0 1 0.069215 8.258507 8.258507 -16.447798
2 2 0 0 -42.183528 -151.525716 -151.525716 260.867903
2 1 1 0 0.454631 -13.436580 -13.436580 27.327792
2 1 0 1 0.080537 -3.774215 -3.774215 7.628967
2 0 2 0 -38.933234 -39.772632 -39.772632 40.612031
2 0 1 1 1.587926 34.486494 34.486494 -67.385063
2 0 0 2 -42.340189 -143.099007 -143.099007 243.857825
Line search:
step= 1.00 grad=-7.8D-04 hess= 7.2D-04 energy= -1357.286525 mode=downhill
new step= 0.54 predicted energy= -1357.286678
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 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.77059478 -0.15402119 -0.19795155
2 C 6.0000 -0.18652311 0.69015191 0.04268417
3 Cl 17.0000 0.77143214 0.49604292 -1.56006188
4 Cl 17.0000 0.79900626 -0.36359121 1.23279705
5 H 1.0000 -1.39358226 -1.37071593 -0.65544199
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.9681566097
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.8325072097 4.8330412012 -17.2533192616
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 629.4
Time prior to 1st pass: 629.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2862696153 -1.61D+03 7.90D-04 1.78D-03 630.7
d= 0,ls=0.0,diis 2 -1357.2866507962 -3.81D-04 2.19D-04 1.06D-04 632.1
d= 0,ls=0.0,diis 3 -1357.2866680548 -1.73D-05 7.12D-05 7.55D-05 633.5
d= 0,ls=0.0,diis 4 -1357.2866779421 -9.89D-06 3.33D-05 9.82D-06 634.9
d= 0,ls=0.0,diis 5 -1357.2866794540 -1.51D-06 1.08D-05 8.04D-07 636.2
d= 0,ls=0.0,diis 6 -1357.2866795968 -1.43D-07 4.60D-06 4.10D-08 637.6
Total DFT energy = -1357.286679596830
One electron energy = -2380.604518729564
Coulomb energy = 862.417535267256
Exchange-Corr. energy = -88.067852744271
Nuclear repulsion energy = 248.968156609749
Numeric. integr. density = 58.000003674187
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024812D+02
MO Center= 7.7D-01, 5.0D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024803D+02
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972633D+01
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045191D+01
MO Center= -1.9D-01, 6.9D-01, 4.3D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564185 2 C s 37 0.464345 2 C s
49 0.030066 2 C s
Vector 5 Occ=2.000000D+00 E=-9.623019D+00
MO Center= 7.7D-01, 5.0D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616094 3 Cl s 65 0.496336 3 Cl s
64 -0.327296 3 Cl s 63 -0.121982 3 Cl s
67 0.050280 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622306D+00
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616086 4 Cl s 100 0.496334 4 Cl s
99 -0.327295 4 Cl s 98 -0.121982 4 Cl s
102 0.050316 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091866D+00
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598031 1 S s 3 0.515970 1 S s
2 -0.320414 1 S s 1 -0.119723 1 S s
5 0.046415 1 S s 49 0.037684 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347375D+00
MO Center= 7.7D-01, 5.0D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.062475 3 Cl pz 69 -0.624966 3 Cl px
74 0.288011 3 Cl pz 72 -0.169414 3 Cl px
70 0.117451 3 Cl py 77 0.039660 3 Cl pz
73 0.031835 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.346655D+00
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.802277 4 Cl pz 105 -0.689897 4 Cl py
104 0.643128 4 Cl px 109 0.217479 4 Cl pz
108 -0.187011 4 Cl py 107 0.174336 4 Cl px
112 0.029938 4 Cl pz 111 -0.025773 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341864D+00
MO Center= 7.7D-01, 5.0D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.908337 3 Cl px 71 0.599742 3 Cl pz
70 -0.591953 3 Cl py 72 0.246128 3 Cl px
74 0.162510 3 Cl pz 73 -0.160398 3 Cl py
75 0.032817 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341755D+00
MO Center= 7.7D-01, 5.0D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.082101 3 Cl py 69 0.564830 3 Cl px
73 0.293208 3 Cl py 71 0.212610 3 Cl pz
72 0.153050 3 Cl px 74 0.057607 3 Cl pz
76 0.039100 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341155D+00
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.888911 4 Cl px 106 -0.848529 4 Cl pz
107 0.240864 4 Cl px 109 -0.229922 4 Cl pz
105 -0.158094 4 Cl py 108 -0.042836 4 Cl py
110 0.032122 4 Cl px 112 -0.030665 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341022D+00
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.016659 4 Cl py 104 0.575218 4 Cl px
106 0.413155 4 Cl pz 108 0.275474 4 Cl py
107 0.155865 4 Cl px 109 0.111951 4 Cl pz
111 0.036750 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013513D+00
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.641101 1 S py 8 0.342872 1 S py
12 0.222118 1 S pz 10 0.204450 1 S px
9 0.118792 1 S pz 7 0.109375 1 S px
14 0.050747 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010560D+00
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.677969 1 S px 7 0.362930 1 S px
11 -0.183524 1 S py 8 -0.098215 1 S py
12 -0.094783 1 S pz 13 0.052826 1 S px
9 -0.050730 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007253D+00
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.666609 1 S pz 9 0.357153 1 S pz
11 -0.239964 1 S py 8 -0.128565 1 S py
15 0.049902 1 S pz 10 0.028236 1 S px
Vector 17 Occ=2.000000D+00 E=-7.828659D-01
MO Center= 3.2D-01, 1.6D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.345950 4 Cl s 67 0.342231 3 Cl s
103 0.317348 4 Cl s 68 0.314066 3 Cl s
49 -0.300748 2 C s 41 0.236384 2 C s
101 -0.235335 4 Cl s 66 -0.232802 3 Cl s
5 0.170191 1 S s 22 0.131888 1 S s
Vector 18 Occ=2.000000D+00 E=-7.118454D-01
MO Center= 7.1D-01, 1.1D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.443927 3 Cl s 102 -0.438999 4 Cl s
68 0.404371 3 Cl s 103 -0.399803 4 Cl s
66 -0.297303 3 Cl s 101 0.294045 4 Cl s
65 -0.147836 3 Cl s 100 0.146197 4 Cl s
64 0.075088 3 Cl s 99 -0.074261 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.539198D-01
MO Center= -1.0D+00, -1.6D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.546703 1 S s 6 0.347994 1 S s
4 -0.313462 1 S s 67 -0.199866 3 Cl s
102 -0.200835 4 Cl s 103 -0.190314 4 Cl s
68 -0.189194 3 Cl s 3 -0.169685 1 S s
101 0.133559 4 Cl s 66 0.132867 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.635674D-01
MO Center= -3.0D-01, -9.5D-03, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.370831 2 C s 45 0.328055 2 C s
49 -0.242297 2 C s 5 -0.223769 1 S s
103 -0.201042 4 Cl s 68 -0.196919 3 Cl s
102 -0.181391 4 Cl s 67 -0.177294 3 Cl s
6 -0.172414 1 S s 17 0.135309 1 S py
Vector 21 Occ=2.000000D+00 E=-3.251293D-01
MO Center= -7.0D-01, -1.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.293092 1 S py 80 -0.184061 3 Cl pz
134 -0.179344 5 H s 42 -0.168724 2 C px
115 0.165897 4 Cl pz 14 0.159173 1 S py
6 0.138567 1 S s 71 0.120209 3 Cl pz
133 -0.119205 5 H s 46 -0.116846 2 C px
Vector 22 Occ=2.000000D+00 E=-2.925069D-01
MO Center= 3.9D-01, 1.6D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.231218 3 Cl px 113 -0.231693 4 Cl px
44 0.204690 2 C pz 80 -0.184072 3 Cl pz
114 0.162977 4 Cl py 48 0.155441 2 C pz
104 0.148566 4 Cl px 69 -0.147695 3 Cl px
18 0.131033 1 S pz 115 -0.126469 4 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.661090D-01
MO Center= -3.3D-01, 1.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.300765 2 C s 16 0.268651 1 S px
6 -0.228514 1 S s 114 -0.218769 4 Cl py
79 -0.189296 3 Cl py 5 -0.162477 1 S s
22 -0.160132 1 S s 13 0.144277 1 S px
105 0.137551 4 Cl py 113 -0.132323 4 Cl px
Vector 24 Occ=2.000000D+00 E=-2.334831D-01
MO Center= 2.7D-01, 4.7D-02, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.257992 3 Cl py 115 0.252610 4 Cl pz
49 -0.230773 2 C s 82 0.165441 3 Cl py
6 -0.162030 1 S s 70 -0.160396 3 Cl py
106 -0.159348 4 Cl pz 114 0.159349 4 Cl py
118 0.159061 4 Cl pz 78 -0.156738 3 Cl px
Vector 25 Occ=2.000000D+00 E=-2.032175D-01
MO Center= 5.5D-01, 2.6D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.335988 4 Cl py 79 0.310813 3 Cl py
117 -0.227858 4 Cl py 82 0.218579 3 Cl py
105 0.205403 4 Cl py 70 -0.191264 3 Cl py
113 -0.174699 4 Cl px 80 0.154800 3 Cl pz
111 -0.154476 4 Cl py 78 0.150321 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.810956D-01
MO Center= -1.8D-01, 6.2D-02, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.316870 3 Cl px 16 0.308490 1 S px
113 0.294273 4 Cl px 81 0.225781 3 Cl px
116 0.209088 4 Cl px 69 -0.195247 3 Cl px
104 -0.181277 4 Cl px 6 -0.167510 1 S s
13 0.159632 1 S px 19 0.155397 1 S px
Vector 27 Occ=2.000000D+00 E=-1.736712D-01
MO Center= 7.0D-01, 9.3D-02, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.381302 4 Cl pz 80 0.285804 3 Cl pz
118 0.275664 4 Cl pz 79 -0.248808 3 Cl py
106 -0.232094 4 Cl pz 83 0.202586 3 Cl pz
82 -0.185402 3 Cl py 112 0.175441 4 Cl pz
71 -0.174296 3 Cl pz 78 0.157678 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.284626D-01
MO Center= -1.2D+00, -1.3D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.498326 1 S pz 21 0.343791 1 S pz
15 0.239885 1 S pz 113 0.205606 4 Cl px
78 -0.190853 3 Cl px 17 -0.175058 1 S py
12 -0.165328 1 S pz 116 0.160376 4 Cl px
81 -0.147153 3 Cl px 104 -0.125263 4 Cl px
Vector 29 Occ=2.000000D+00 E=-8.041432D-02
MO Center= -5.2D-02, 5.3D-01, -2.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.387623 2 C s 47 0.305967 2 C py
49 0.305337 2 C s 43 0.266394 2 C py
22 -0.250018 1 S s 41 0.245135 2 C s
114 -0.230215 4 Cl py 79 -0.196481 3 Cl py
117 -0.190524 4 Cl py 39 0.182076 2 C py
Vector 30 Occ=0.000000D+00 E= 1.294900D-01
MO Center= -2.4D+00, -2.0D+00, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.458532 1 S s 136 -3.912823 5 H s
49 -2.350979 2 C s 23 1.815698 1 S px
24 -0.942652 1 S py 51 0.604179 2 C py
19 -0.562766 1 S px 6 -0.471295 1 S s
135 0.422232 5 H s 25 -0.399970 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.613797D-01
MO Center= 1.1D+00, -2.6D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.834472 2 C s 84 -3.910249 3 Cl s
119 -3.797699 4 Cl s 50 1.921693 2 C px
87 -1.791098 3 Cl pz 51 -1.547548 2 C py
122 1.429246 4 Cl pz 85 1.199117 3 Cl px
23 1.185781 1 S px 120 1.179280 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.629712D-01
MO Center= -1.6D+00, -4.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.409751 2 C s 22 -3.240460 1 S s
23 -2.514272 1 S px 136 -1.792734 5 H s
24 -1.748340 1 S py 51 -1.147281 2 C py
50 -0.947752 2 C px 84 -0.677509 3 Cl s
119 -0.679685 4 Cl s 25 -0.521650 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.703333D-01
MO Center= -1.7D+00, 3.0D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.620091 2 C s 22 -6.295193 1 S s
84 -3.406935 3 Cl s 51 -2.409725 2 C py
119 -2.150395 4 Cl s 136 1.477497 5 H s
52 -1.141119 2 C pz 50 -1.088546 2 C px
24 -1.032788 1 S py 19 -0.941657 1 S px
Vector 34 Occ=0.000000D+00 E= 1.713543D-01
MO Center= 5.8D-01, 9.3D-02, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.260421 4 Cl s 49 -2.842454 2 C s
22 1.620577 1 S s 84 -1.488071 3 Cl s
87 -1.438709 3 Cl pz 122 -1.421706 4 Cl pz
52 -1.253594 2 C pz 51 1.172934 2 C py
120 -1.122264 4 Cl px 121 0.876874 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.892245D-01
MO Center= -1.7D+00, -5.5D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.255006 1 S pz 52 -2.002731 2 C pz
119 1.577208 4 Cl s 84 -1.471539 3 Cl s
21 -1.002728 1 S pz 87 -0.772817 3 Cl pz
121 0.731126 4 Cl py 24 -0.706498 1 S py
51 0.647998 2 C py 120 -0.555751 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.064966D-01
MO Center= -3.6D-01, 4.6D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.026461 2 C s 22 -6.689862 1 S s
119 -4.488037 4 Cl s 84 -4.402989 3 Cl s
51 -3.602832 2 C py 136 3.547742 5 H s
24 3.245629 1 S py 50 1.442478 2 C px
23 -1.304621 1 S px 87 -1.235021 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186182D-01
MO Center= 9.3D-01, -1.5D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.757635 2 C s 22 -2.497501 1 S s
119 -1.889114 4 Cl s 84 -1.830179 3 Cl s
51 -1.563193 2 C py 23 -1.326991 1 S px
85 1.233988 3 Cl px 120 1.227345 4 Cl px
45 -0.610702 2 C s 50 -0.563952 2 C px
Vector 38 Occ=0.000000D+00 E= 2.301208D-01
MO Center= 6.2D-01, 6.1D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.435172 4 Cl py 86 -1.152565 3 Cl py
119 -0.809079 4 Cl s 117 -0.721372 4 Cl py
22 -0.689209 1 S s 122 0.655430 4 Cl pz
136 0.625301 5 H s 84 0.594515 3 Cl s
82 0.534657 3 Cl py 52 0.389210 2 C pz
Vector 39 Occ=0.000000D+00 E= 2.344108D-01
MO Center= -5.9D-01, -2.2D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.350305 5 H s 22 -3.414293 1 S s
49 -2.652501 2 C s 24 2.306653 1 S py
87 1.135448 3 Cl pz 45 1.092743 2 C s
50 -1.064732 2 C px 20 -1.045304 1 S py
121 0.938839 4 Cl py 86 0.873396 3 Cl py
Vector 40 Occ=0.000000D+00 E= 2.479435D-01
MO Center= 3.1D-01, 6.3D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.676611 2 C s 22 -6.741854 1 S s
119 -5.096196 4 Cl s 51 -4.713841 2 C py
84 -2.799409 3 Cl s 136 2.485582 5 H s
86 1.897381 3 Cl py 87 -1.579120 3 Cl pz
120 1.508216 4 Cl px 23 -1.499138 1 S px
Vector 41 Occ=0.000000D+00 E= 2.506478D-01
MO Center= 1.5D-01, 2.0D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.193844 2 C s 22 -4.945478 1 S s
84 -4.668874 3 Cl s 52 -2.998608 2 C pz
51 -2.793530 2 C py 122 2.310471 4 Cl pz
136 2.009009 5 H s 119 -1.903806 4 Cl s
85 1.804641 3 Cl px 24 1.287493 1 S py
Vector 42 Occ=0.000000D+00 E= 2.570085D-01
MO Center= 7.2D-01, 5.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.089972 3 Cl s 52 2.446653 2 C pz
49 -2.320384 2 C s 120 -1.406440 4 Cl px
25 -1.323648 1 S pz 85 1.150730 3 Cl px
87 0.971953 3 Cl pz 121 -0.828576 4 Cl py
81 -0.772267 3 Cl px 116 0.753534 4 Cl px
Vector 43 Occ=0.000000D+00 E= 2.592379D-01
MO Center= -2.3D-01, 1.1D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.327371 2 C s 119 -5.517065 4 Cl s
50 5.455057 2 C px 84 -4.775132 3 Cl s
51 -2.117405 2 C py 24 1.729331 1 S py
22 1.682260 1 S s 136 1.457648 5 H s
87 -0.893312 3 Cl pz 122 0.757799 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.720676D-01
MO Center= -1.1D+00, -4.5D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.550285 1 S s 49 -11.191468 2 C s
23 3.462040 1 S px 136 -3.111494 5 H s
50 1.977305 2 C px 51 1.547244 2 C py
6 -1.472546 1 S s 119 1.138845 4 Cl s
84 1.103488 3 Cl s 45 1.006554 2 C s
Vector 45 Occ=0.000000D+00 E= 2.808874D-01
MO Center= -1.0D+00, 2.7D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.764066 2 C s 22 -3.724666 1 S s
135 2.692085 5 H s 24 -2.084059 1 S py
23 -1.970267 1 S px 136 -1.926663 5 H s
20 1.686590 1 S py 51 1.141687 2 C py
84 -1.067230 3 Cl s 86 -0.872817 3 Cl py
Vector 46 Occ=0.000000D+00 E= 2.882726D-01
MO Center= -3.3D-02, 4.4D-01, -5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.240184 2 C pz 119 -3.870524 4 Cl s
84 3.705770 3 Cl s 121 -1.630150 4 Cl py
51 -1.552899 2 C py 86 1.366433 3 Cl py
25 -1.337228 1 S pz 120 1.216090 4 Cl px
85 -1.194453 3 Cl px 48 -1.055139 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.003156D-01
MO Center= -7.3D-01, 1.5D-01, -9.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.558538 2 C s 119 -5.912553 4 Cl s
84 -5.707340 3 Cl s 50 5.160021 2 C px
24 2.610493 1 S py 51 -2.552828 2 C py
87 -1.818195 3 Cl pz 19 -1.584286 1 S px
136 1.547751 5 H s 122 1.453192 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.283555D-01
MO Center= 3.6D-01, 1.8D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.624095 1 S s 84 -6.911643 3 Cl s
119 -5.636254 4 Cl s 50 4.191351 2 C px
23 2.914000 1 S px 87 -2.159865 3 Cl pz
49 1.790329 2 C s 85 1.522761 3 Cl px
120 1.326998 4 Cl px 135 -1.213105 5 H s
Vector 49 Occ=0.000000D+00 E= 3.400793D-01
MO Center= 4.9D-01, 1.0D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.520497 3 Cl s 119 -7.300281 4 Cl s
52 3.589078 2 C pz 87 2.507503 3 Cl pz
49 -2.053892 2 C s 22 2.013377 1 S s
122 1.901780 4 Cl pz 121 -1.648800 4 Cl py
120 1.424818 4 Cl px 85 -1.262774 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.763768D-01
MO Center= -8.1D-01, 6.9D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.268371 2 C s 119 -14.290533 4 Cl s
84 -13.095637 3 Cl s 22 -10.262026 1 S s
51 -8.698631 2 C py 87 -2.888121 3 Cl pz
122 2.834467 4 Cl pz 52 -2.367851 2 C pz
120 2.264238 4 Cl px 85 2.000764 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.782214D-01
MO Center= -1.8D+00, -1.1D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.317212 2 C s 22 -4.943853 1 S s
119 -2.516316 4 Cl s 84 -2.417301 3 Cl s
20 -2.315117 1 S py 51 -2.164568 2 C py
23 -1.982364 1 S px 24 1.861071 1 S py
136 1.327956 5 H s 19 1.163587 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962864D-01
MO Center= -1.8D+00, -1.6D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.177462 1 S pz 25 -1.417235 1 S pz
20 -1.334217 1 S py 22 -1.100657 1 S s
19 -0.986921 1 S px 24 0.923571 1 S py
18 -0.771193 1 S pz 84 0.649116 3 Cl s
50 -0.644944 2 C px 81 -0.596829 3 Cl px
Vector 53 Occ=0.000000D+00 E= 4.971504D-01
MO Center= -1.7D+00, -1.7D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.935273 2 C s 19 2.598708 1 S px
119 -1.968056 4 Cl s 22 1.853206 1 S s
84 -1.646929 3 Cl s 50 1.457222 2 C px
21 1.245822 1 S pz 23 -1.071153 1 S px
25 -0.908206 1 S pz 136 -0.792131 5 H s
Vector 54 Occ=0.000000D+00 E= 5.560755D-01
MO Center= -5.6D-01, 7.1D-02, -3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.658952 2 C s 119 -7.416438 4 Cl s
84 -5.705639 3 Cl s 51 -4.388416 2 C py
22 -4.305503 1 S s 135 -2.189524 5 H s
20 -1.656685 1 S py 50 1.494554 2 C px
136 1.424984 5 H s 122 1.333319 4 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.617469D-01
MO Center= -1.1D-01, -2.1D-01, -3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.066921 2 C s 84 -3.895692 3 Cl s
22 -1.674506 1 S s 87 -1.511944 3 Cl pz
52 -1.312862 2 C pz 51 -1.280173 2 C py
118 1.083724 4 Cl pz 21 -1.059071 1 S pz
83 0.871187 3 Cl pz 85 0.829706 3 Cl px
Vector 56 Occ=0.000000D+00 E= 5.787036D-01
MO Center= -9.5D-01, -4.8D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.990142 3 Cl s 52 1.700289 2 C pz
119 -1.397881 4 Cl s 49 -1.296527 2 C s
22 1.041712 1 S s 83 0.519944 3 Cl pz
117 -0.512929 4 Cl py 32 -0.408232 1 S d -1
82 0.386372 3 Cl py 33 -0.335086 1 S d 0
Vector 57 Occ=0.000000D+00 E= 5.893294D-01
MO Center= 6.3D-01, -1.9D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.281654 1 S s 45 -1.445448 2 C s
135 -1.139839 5 H s 83 1.061390 3 Cl pz
118 -0.905210 4 Cl pz 117 0.889507 4 Cl py
84 -0.874042 3 Cl s 19 0.754075 1 S px
116 -0.743499 4 Cl px 81 -0.705420 3 Cl px
Vector 58 Occ=0.000000D+00 E= 6.057103D-01
MO Center= 4.6D-01, 2.4D-01, -2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.438027 3 Cl pz 84 1.344279 3 Cl s
52 1.186559 2 C pz 118 1.172790 4 Cl pz
49 -0.800301 2 C s 122 -0.710185 4 Cl pz
119 -0.693711 4 Cl s 87 -0.506939 3 Cl pz
81 -0.478715 3 Cl px 117 -0.474979 4 Cl py
Vector 59 Occ=0.000000D+00 E= 6.246161D-01
MO Center= -8.4D-01, -3.2D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.598593 2 C s 119 -4.283183 4 Cl s
84 -3.911423 3 Cl s 135 -3.792638 5 H s
20 -3.104957 1 S py 51 -2.676289 2 C py
22 -2.266755 1 S s 136 1.928427 5 H s
24 1.664938 1 S py 21 -1.065658 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.437307D-01
MO Center= 3.5D-01, -8.9D-02, -2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.747099 2 C s 119 -2.769704 4 Cl s
84 -2.600246 3 Cl s 45 1.612803 2 C s
135 -1.393463 5 H s 51 -1.260405 2 C py
22 1.189472 1 S s 83 -1.100198 3 Cl pz
116 1.046266 4 Cl px 117 -0.970991 4 Cl py
Vector 61 Occ=0.000000D+00 E= 6.476472D-01
MO Center= 2.7D-01, 1.2D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.353648 2 C s 84 -2.493105 3 Cl s
119 -2.321170 4 Cl s 50 2.095755 2 C px
46 -1.508843 2 C px 51 -1.186129 2 C py
6 -1.147257 1 S s 122 0.961474 4 Cl pz
87 -0.949906 3 Cl pz 24 0.857424 1 S py
Vector 62 Occ=0.000000D+00 E= 6.509222D-01
MO Center= 3.7D-01, -6.2D-02, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.032426 2 C s 135 -2.583524 5 H s
119 -2.249438 4 Cl s 136 2.175092 5 H s
22 -2.124220 1 S s 84 -2.101007 3 Cl s
20 -1.920532 1 S py 51 -1.836220 2 C py
24 1.388784 1 S py 81 -0.955004 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.565119D-01
MO Center= 7.8D-01, 3.0D-02, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.458872 3 Cl px 116 -1.452176 4 Cl px
85 -1.200629 3 Cl px 120 1.177260 4 Cl px
118 0.674061 4 Cl pz 25 0.615220 1 S pz
113 0.586309 4 Cl px 78 -0.568745 3 Cl px
83 0.557764 3 Cl pz 122 -0.556456 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.594967D-01
MO Center= 4.6D-01, 1.0D-01, -7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.589397 2 C s 22 -3.454711 1 S s
119 -2.855212 4 Cl s 84 -2.820958 3 Cl s
51 -2.554249 2 C py 45 -1.342594 2 C s
135 -1.123762 5 H s 122 1.099013 4 Cl pz
136 1.081079 5 H s 82 -1.051334 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.624265D-01
MO Center= 6.9D-01, -5.2D-02, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.505764 3 Cl py 117 -1.464660 4 Cl py
86 -1.179530 3 Cl py 121 1.065195 4 Cl py
52 -1.041897 2 C pz 48 0.697826 2 C pz
79 -0.660853 3 Cl py 84 -0.610084 3 Cl s
114 0.579892 4 Cl py 118 -0.581481 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.996075D-01
MO Center= 3.3D-01, 1.7D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.381565 2 C pz 52 -0.749594 2 C pz
83 0.662747 3 Cl pz 118 0.498653 4 Cl pz
119 -0.467271 4 Cl s 93 0.433490 3 Cl d -2
25 0.425782 1 S pz 47 -0.402304 2 C py
117 -0.372832 4 Cl py 44 -0.365162 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.055283D-01
MO Center= 2.5D-01, 1.3D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.579995 2 C s 22 -4.214199 1 S s
136 1.847148 5 H s 119 -1.787548 4 Cl s
84 -1.749954 3 Cl s 51 -1.140299 2 C py
20 -0.918510 1 S py 6 0.900414 1 S s
24 0.878096 1 S py 23 -0.794278 1 S px
Vector 68 Occ=0.000000D+00 E= 7.441950D-01
MO Center= 6.1D-01, 4.9D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.782383 3 Cl s 48 0.602944 2 C pz
117 -0.515657 4 Cl py 97 0.497547 3 Cl d 2
119 -0.434235 4 Cl s 129 0.430918 4 Cl d -1
83 0.408271 3 Cl pz 49 -0.403852 2 C s
21 0.370539 1 S pz 82 0.349352 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.572544D-01
MO Center= 1.2D-01, 9.1D-02, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.569317 1 S s 49 3.097159 2 C s
119 -2.946825 4 Cl s 84 -2.820656 3 Cl s
46 1.120123 2 C px 136 -1.093824 5 H s
50 1.067092 2 C px 19 1.000125 1 S px
51 -0.785260 2 C py 6 -0.757736 1 S s
Vector 70 Occ=0.000000D+00 E= 7.705304D-01
MO Center= 2.9D-01, 2.7D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.306552 4 Cl s 84 -2.032295 3 Cl s
48 -1.761263 2 C pz 118 -0.847784 4 Cl pz
83 -0.741062 3 Cl pz 116 -0.695158 4 Cl px
81 0.683241 3 Cl px 87 -0.583916 3 Cl pz
47 0.533398 2 C py 44 0.473256 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.057654D-01
MO Center= -9.8D-01, -3.1D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.900584 2 C s 6 -2.515937 1 S s
84 -2.219375 3 Cl s 119 -1.926468 4 Cl s
22 1.872743 1 S s 50 1.582448 2 C px
46 -1.417166 2 C px 51 -1.213409 2 C py
5 1.033777 1 S s 24 0.667572 1 S py
Vector 72 Occ=0.000000D+00 E= 8.748692D-01
MO Center= -1.2D-01, -1.3D-02, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -1.199712 3 Cl s 49 1.187778 2 C s
21 0.884400 1 S pz 83 -0.795436 3 Cl pz
48 -0.776105 2 C pz 25 -0.726484 1 S pz
116 0.704561 4 Cl px 85 0.662847 3 Cl px
81 -0.654288 3 Cl px 117 0.586916 4 Cl py
Vector 73 Occ=0.000000D+00 E= 8.809517D-01
MO Center= -8.6D-02, 7.2D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.479203 2 C s 6 2.412768 1 S s
46 2.282972 2 C px 20 0.765849 1 S py
51 0.747468 2 C py 19 0.721443 1 S px
16 0.688223 1 S px 117 -0.643723 4 Cl py
5 -0.629361 1 S s 83 -0.570767 3 Cl pz
Vector 74 Occ=0.000000D+00 E= 8.908900D-01
MO Center= -4.1D-01, 9.1D-01, 8.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.796980 2 C s 119 -6.589004 4 Cl s
84 -6.221751 3 Cl s 51 -2.889565 2 C py
22 -2.726209 1 S s 6 -2.391094 1 S s
47 -2.256173 2 C py 87 -1.495819 3 Cl pz
122 1.161881 4 Cl pz 120 1.000077 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.965142D-01
MO Center= 6.1D-01, 1.1D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.980435 3 Cl s 49 -1.252503 2 C s
119 -0.987766 4 Cl s 48 0.879901 2 C pz
81 -0.765369 3 Cl px 116 0.714630 4 Cl px
87 0.600937 3 Cl pz 117 -0.537934 4 Cl py
96 0.506729 3 Cl d 1 82 0.477562 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.559605D-01
MO Center= -3.6D-01, 1.1D-01, -4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.925341 2 C s 84 -2.893933 3 Cl s
119 -1.634862 4 Cl s 50 1.533886 2 C px
24 1.138346 1 S py 46 -1.093495 2 C px
20 -1.036962 1 S py 45 1.040789 2 C s
134 -0.958156 5 H s 68 0.878444 3 Cl s
Vector 77 Occ=0.000000D+00 E= 9.656798D-01
MO Center= -7.3D-02, 2.0D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.417125 4 Cl s 48 1.805295 2 C pz
52 -1.801669 2 C pz 49 -1.607665 2 C s
103 -1.343348 4 Cl s 84 -0.996215 3 Cl s
51 0.941573 2 C py 68 0.850585 3 Cl s
121 0.832926 4 Cl py 50 -0.734255 2 C px
Vector 78 Occ=0.000000D+00 E= 9.789846D-01
MO Center= -5.3D-01, 2.3D-02, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.574437 3 Cl s 49 -2.435328 2 C s
6 2.353664 1 S s 22 -2.082510 1 S s
119 2.063230 4 Cl s 46 1.531044 2 C px
50 -1.492757 2 C px 134 -1.245718 5 H s
135 1.122287 5 H s 45 -1.064697 2 C s
Vector 79 Occ=0.000000D+00 E= 1.036924D+00
MO Center= -1.5D+00, -5.6D-02, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.724682 2 C s 6 -4.981272 1 S s
119 -4.640968 4 Cl s 84 -4.185287 3 Cl s
22 -3.406517 1 S s 51 -3.410092 2 C py
5 2.130568 1 S s 19 -1.828467 1 S px
122 0.918612 4 Cl pz 52 -0.888447 2 C pz
Vector 80 Occ=0.000000D+00 E= 1.064376D+00
MO Center= -1.1D+00, -7.4D-01, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.113346 2 C s 84 -2.051589 3 Cl s
52 -1.186233 2 C pz 142 -1.053119 5 H pz
48 0.783116 2 C pz 119 0.621438 4 Cl s
22 -0.581844 1 S s 32 -0.547442 1 S d -1
6 -0.537711 1 S s 103 -0.529955 4 Cl s
Vector 81 Occ=0.000000D+00 E= 1.108311D+00
MO Center= -9.4D-01, -5.3D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.440414 2 C s 119 -4.684645 4 Cl s
84 -4.266302 3 Cl s 51 -2.393633 2 C py
50 1.607492 2 C px 22 -1.481919 1 S s
87 -1.103742 3 Cl pz 140 -1.081846 5 H px
46 -1.013426 2 C px 122 1.006320 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.188857D+00
MO Center= -3.4D-01, 2.7D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.498467 2 C s 22 -6.595714 1 S s
45 -4.780079 2 C s 51 -2.786118 2 C py
6 2.556428 1 S s 23 -2.484306 1 S px
119 -2.387340 4 Cl s 84 -2.184094 3 Cl s
41 1.984926 2 C s 19 1.235221 1 S px
Vector 83 Occ=0.000000D+00 E= 1.266443D+00
MO Center= -8.1D-02, 3.0D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.669723 2 C s 22 -2.452860 1 S s
119 -2.374032 4 Cl s 84 -1.886641 3 Cl s
51 -1.593493 2 C py 47 -1.347256 2 C py
62 -0.809314 2 C d 2 68 -0.789191 3 Cl s
45 -0.771060 2 C s 23 -0.693176 1 S px
Vector 84 Occ=0.000000D+00 E= 1.294567D+00
MO Center= 7.8D-02, 4.4D-01, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.526218 3 Cl s 119 -1.728587 4 Cl s
103 1.419041 4 Cl s 68 -1.357399 3 Cl s
49 -1.268057 2 C s 102 -1.167375 4 Cl s
67 1.083835 3 Cl s 52 1.041422 2 C pz
61 -0.947685 2 C d 1 87 0.860294 3 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.310781D+00
MO Center= 1.2D-01, 2.0D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.686119 4 Cl s 84 1.654911 3 Cl s
103 1.360628 4 Cl s 102 -1.344109 4 Cl s
68 -1.306520 3 Cl s 67 1.268054 3 Cl s
87 0.795025 3 Cl pz 59 -0.640566 2 C d -1
122 0.643162 4 Cl pz 83 -0.636852 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.314552D+00
MO Center= 2.5D-02, 4.1D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.867550 2 C s 60 -0.792476 2 C d 0
62 0.729371 2 C d 2 68 0.716902 3 Cl s
67 -0.640036 3 Cl s 84 -0.624362 3 Cl s
58 -0.543585 2 C d -2 81 -0.505843 3 Cl px
116 -0.417510 4 Cl px 31 -0.366398 1 S d -2
Vector 87 Occ=0.000000D+00 E= 1.443737D+00
MO Center= 6.3D-02, 2.0D-01, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.815636 2 C s 6 -3.933258 1 S s
103 -2.461883 4 Cl s 68 -2.262732 3 Cl s
49 2.091017 2 C s 47 -2.073043 2 C py
41 -1.662056 2 C s 16 -1.640986 1 S px
102 1.388386 4 Cl s 46 -1.335986 2 C px
Vector 88 Occ=0.000000D+00 E= 1.509426D+00
MO Center= -7.1D-01, -2.3D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.847926 2 C s 46 -3.255021 2 C px
17 -2.505365 1 S py 119 -2.402580 4 Cl s
84 -2.058546 3 Cl s 103 1.938156 4 Cl s
135 -1.925093 5 H s 134 -1.837882 5 H s
141 -1.837767 5 H py 20 -1.524784 1 S py
Vector 89 Occ=0.000000D+00 E= 1.531459D+00
MO Center= 1.1D-01, 5.3D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.752922 3 Cl s 48 3.616886 2 C pz
103 -2.840900 4 Cl s 84 -1.663516 3 Cl s
61 -1.590060 2 C d 1 52 -1.486957 2 C pz
83 1.397946 3 Cl pz 67 -1.302575 3 Cl s
119 1.290716 4 Cl s 47 -1.027182 2 C py
Vector 90 Occ=0.000000D+00 E= 1.545282D+00
MO Center= -4.8D-01, -3.9D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.757201 2 C s 6 2.984841 1 S s
103 -2.995028 4 Cl s 22 -2.842631 1 S s
46 2.631758 2 C px 68 -2.244610 3 Cl s
45 2.208384 2 C s 135 -2.118561 5 H s
141 -1.780188 5 H py 134 -1.560045 5 H s
Vector 91 Occ=0.000000D+00 E= 1.917310D+00
MO Center= -1.7D+00, -1.3D-01, -1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.988811 1 S pz 15 -1.690114 1 S pz
21 -1.252372 1 S pz 17 -0.763411 1 S py
25 0.653136 1 S pz 14 0.647001 1 S py
48 -0.649146 2 C pz 20 0.505120 1 S py
12 0.386065 1 S pz 103 0.341517 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.979636D+00
MO Center= -1.8D+00, -3.9D-02, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.052878 2 C s 17 2.449194 1 S py
119 -2.241361 4 Cl s 84 -2.126361 3 Cl s
6 -2.102852 1 S s 16 -1.832021 1 S px
134 1.615025 5 H s 14 -1.437342 1 S py
20 -1.366929 1 S py 51 -1.222110 2 C py
Vector 93 Occ=0.000000D+00 E= 2.116425D+00
MO Center= -1.7D+00, -9.7D-02, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.608971 1 S px 22 -2.618865 1 S s
45 -2.346640 2 C s 17 2.168478 1 S py
6 2.116517 1 S s 46 1.559308 2 C px
13 -1.499173 1 S px 50 -1.073255 2 C px
14 -1.061612 1 S py 47 1.051034 2 C py
Vector 94 Occ=0.000000D+00 E= 2.401609D+00
MO Center= -1.6D+00, -1.1D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.831719 4 Cl s 49 -0.815957 2 C s
28 -0.754374 1 S d 0 33 0.603259 1 S d 0
27 -0.455478 1 S d -1 30 -0.410308 1 S d 2
29 -0.406652 1 S d 1 35 0.368663 1 S d 2
51 0.368117 2 C py 6 -0.343539 1 S s
Vector 95 Occ=0.000000D+00 E= 2.406276D+00
MO Center= -1.5D+00, -9.2D-02, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.070020 2 C s 84 -1.019661 3 Cl s
6 0.942484 1 S s 27 -0.887694 1 S d -1
134 -0.859379 5 H s 32 0.813549 1 S d -1
119 -0.684427 4 Cl s 51 -0.572300 2 C py
135 -0.530257 5 H s 22 -0.503227 1 S s
Vector 96 Occ=0.000000D+00 E= 2.428248D+00
MO Center= -1.2D+00, -1.0D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.799447 1 S d 1 34 -0.624311 1 S d 1
110 -0.482516 4 Cl px 75 0.473330 3 Cl px
113 0.452314 4 Cl px 78 -0.449114 3 Cl px
27 -0.403544 1 S d -1 48 -0.343502 2 C pz
32 0.324190 1 S d -1 114 0.294439 4 Cl py
Vector 97 Occ=0.000000D+00 E= 2.470474D+00
MO Center= 7.4D-01, 6.1D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.233488 3 Cl py 76 1.159509 3 Cl py
115 1.129829 4 Cl pz 112 -1.057405 4 Cl pz
82 0.780314 3 Cl py 114 0.769741 4 Cl py
118 -0.753278 4 Cl pz 111 -0.727667 4 Cl py
78 0.607039 3 Cl px 75 -0.577116 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.483534D+00
MO Center= 6.4D-01, 4.7D-02, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.258145 2 C s 79 1.059295 3 Cl py
114 1.056267 4 Cl py 76 -0.991537 3 Cl py
111 -0.989477 4 Cl py 78 0.860036 3 Cl px
113 0.854715 4 Cl px 75 -0.798544 3 Cl px
110 -0.793126 4 Cl px 119 -0.684579 4 Cl s
Vector 99 Occ=0.000000D+00 E= 2.499460D+00
MO Center= -1.1D+00, -1.1D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.810458 1 S d 2 30 0.766880 1 S d 2
49 -0.770307 2 C s 45 0.597601 2 C s
22 0.511449 1 S s 16 -0.506980 1 S px
47 -0.493681 2 C py 26 -0.485515 1 S d -2
6 -0.465683 1 S s 135 0.450687 5 H s
Vector 100 Occ=0.000000D+00 E= 2.506006D+00
MO Center= 5.5D-01, 2.8D-02, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.264733 4 Cl py 80 -1.138507 3 Cl pz
111 -1.128958 4 Cl py 77 1.004911 3 Cl pz
117 -0.683902 4 Cl py 79 -0.650553 3 Cl py
83 0.608449 3 Cl pz 76 0.580671 3 Cl py
115 -0.542662 4 Cl pz 78 -0.515320 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.518647D+00
MO Center= 4.9D-01, -8.5D-03, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.109716 2 C s 22 -1.079178 1 S s
113 -1.035193 4 Cl px 78 -1.027346 3 Cl px
110 0.941532 4 Cl px 75 0.933124 3 Cl px
79 0.907304 3 Cl py 76 -0.834480 3 Cl py
84 -0.781122 3 Cl s 119 -0.755381 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569739D+00
MO Center= -6.2D-02, -9.1D-02, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.388883 5 H s 49 1.287478 2 C s
17 1.096123 1 S py 46 0.971972 2 C px
80 -0.811933 3 Cl pz 115 0.773909 4 Cl pz
45 -0.739420 2 C s 31 0.709567 1 S d -2
77 0.691510 3 Cl pz 112 -0.668087 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.597432D+00
MO Center= 6.5D-01, 1.0D-01, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.107589 4 Cl s 78 -0.989607 3 Cl px
113 0.954284 4 Cl px 48 0.940058 2 C pz
52 -0.855974 2 C pz 115 0.807162 4 Cl pz
75 0.786358 3 Cl px 80 0.761462 3 Cl pz
110 -0.747911 4 Cl px 84 -0.627872 3 Cl s
Vector 104 Occ=0.000000D+00 E= 2.602845D+00
MO Center= 2.0D-01, 2.5D-02, -8.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.337971 2 C s 84 -1.562512 3 Cl s
119 -1.109823 4 Cl s 134 -0.885767 5 H s
50 0.880678 2 C px 46 -0.829392 2 C px
17 -0.744870 1 S py 31 -0.700181 1 S d -2
80 0.668328 3 Cl pz 24 0.600754 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618616D+00
MO Center= 3.9D-01, -1.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.234936 1 S s 49 -1.157718 2 C s
80 -0.596592 3 Cl pz 114 -0.534009 4 Cl py
77 0.511702 3 Cl pz 31 -0.494741 1 S d -2
115 0.490719 4 Cl pz 135 -0.481268 5 H s
111 0.443528 4 Cl py 123 0.426887 4 Cl d -2
Vector 106 Occ=0.000000D+00 E= 2.621413D+00
MO Center= 6.5D-01, 2.0D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.654637 3 Cl d 2 113 -0.504312 4 Cl px
91 -0.451990 3 Cl d 1 97 -0.438902 3 Cl d 2
110 0.417534 4 Cl px 78 0.412917 3 Cl px
126 -0.396913 4 Cl d 1 127 -0.382412 4 Cl d 2
75 -0.341482 3 Cl px 48 -0.322963 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.632400D+00
MO Center= 5.8D-01, 1.3D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.801929 2 C pz 78 -0.630901 3 Cl px
113 0.633860 4 Cl px 75 0.491995 3 Cl px
110 -0.493381 4 Cl px 88 0.443288 3 Cl d -2
89 0.443608 3 Cl d -1 124 0.430390 4 Cl d -1
123 -0.386187 4 Cl d -2 34 0.358769 1 S d 1
Vector 108 Occ=0.000000D+00 E= 2.693314D+00
MO Center= 1.2D-01, 7.0D-02, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.425007 2 C s 17 -1.170050 1 S py
49 -1.099431 2 C s 134 -1.054515 5 H s
6 -0.997516 1 S s 46 -0.984869 2 C px
119 0.934114 4 Cl s 16 -0.907898 1 S px
84 0.872194 3 Cl s 31 -0.751543 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.714727D+00
MO Center= 5.7D-01, 7.6D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.559520 4 Cl d 2 48 -0.505784 2 C pz
119 -0.498081 4 Cl s 89 0.482852 3 Cl d -1
132 -0.430109 4 Cl d 2 94 -0.381455 3 Cl d -1
92 -0.351911 3 Cl d 2 29 0.337322 1 S d 1
88 -0.335826 3 Cl d -2 126 -0.334975 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.738645D+00
MO Center= 3.8D-01, -1.4D-02, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.957043 2 C s 6 -1.827221 1 S s
22 -1.719921 1 S s 84 -1.519104 3 Cl s
119 -1.514766 4 Cl s 47 -1.138292 2 C py
51 -1.049745 2 C py 45 0.916173 2 C s
134 0.900424 5 H s 16 -0.886226 1 S px
Vector 111 Occ=0.000000D+00 E= 2.751250D+00
MO Center= 6.3D-01, 1.0D-01, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.257667 2 C s 119 -2.305836 4 Cl s
84 -2.198881 3 Cl s 46 -1.258531 2 C px
6 -1.156264 1 S s 51 -1.090304 2 C py
50 0.990523 2 C px 134 0.860331 5 H s
135 -0.736504 5 H s 20 -0.638248 1 S py
Vector 112 Occ=0.000000D+00 E= 2.789284D+00
MO Center= 6.2D-01, 1.5D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.287436 2 C pz 68 0.670719 3 Cl s
103 -0.669496 4 Cl s 52 -0.637085 2 C pz
125 -0.580750 4 Cl d 0 115 0.520420 4 Cl pz
80 0.509618 3 Cl pz 130 0.478134 4 Cl d 0
84 -0.461228 3 Cl s 91 -0.451586 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.806950D+00
MO Center= 6.3D-01, 1.8D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.175004 2 C pz 68 0.824238 3 Cl s
103 -0.779862 4 Cl s 83 0.683605 3 Cl pz
119 -0.669338 4 Cl s 90 -0.622523 3 Cl d 0
84 0.590037 3 Cl s 95 0.580895 3 Cl d 0
118 0.519098 4 Cl pz 124 -0.473115 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.855560D+00
MO Center= -5.4D-01, -4.4D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.386669 5 H s 49 2.214204 2 C s
6 -1.954541 1 S s 45 1.754507 2 C s
119 -1.239382 4 Cl s 84 -1.149251 3 Cl s
133 -1.122119 5 H s 135 -1.099067 5 H s
47 -0.869549 2 C py 19 -0.734468 1 S px
Vector 115 Occ=0.000000D+00 E= 2.944039D+00
MO Center= -2.5D-01, -4.3D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.011065 2 C s 134 -2.575510 5 H s
45 2.287637 2 C s 17 -1.475768 1 S py
103 -1.379328 4 Cl s 68 -1.366005 3 Cl s
22 -1.310877 1 S s 47 -1.263688 2 C py
141 -0.918333 5 H py 119 -0.898642 4 Cl s
Vector 116 Occ=0.000000D+00 E= 3.186354D+00
MO Center= -2.1D-01, 5.2D-01, -7.8D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.104946 2 C s 45 -3.471225 2 C s
22 -1.713406 1 S s 6 1.652230 1 S s
43 1.588459 2 C py 16 1.395106 1 S px
119 -1.166719 4 Cl s 84 -1.106175 3 Cl s
39 -1.080148 2 C py 17 0.760247 1 S py
Vector 117 Occ=0.000000D+00 E= 3.357874D+00
MO Center= -6.5D-02, 5.2D-01, -1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.765211 2 C px 103 -1.242856 4 Cl s
68 -1.219206 3 Cl s 38 -1.149317 2 C px
45 1.095490 2 C s 80 -1.048912 3 Cl pz
6 0.995457 1 S s 49 -0.870676 2 C s
115 0.829334 4 Cl pz 46 0.824744 2 C px
Vector 118 Occ=0.000000D+00 E= 3.378888D+00
MO Center= 2.8D-02, 5.4D-01, -6.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.633690 2 C pz 103 -1.584270 4 Cl s
68 1.538632 3 Cl s 80 1.140528 3 Cl pz
40 -1.101078 2 C pz 61 -1.061517 2 C d 1
48 0.977260 2 C pz 113 0.865637 4 Cl px
78 -0.826750 3 Cl px 114 -0.822039 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.587877D+00
MO Center= -2.0D-01, 5.3D-01, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.629412 2 C s 57 -1.033963 2 C d 2
45 -0.790140 2 C s 62 0.738619 2 C d 2
22 -0.598785 1 S s 119 -0.595250 4 Cl s
84 -0.582328 3 Cl s 47 0.468996 2 C py
51 -0.457790 2 C py 103 0.403851 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.635664D+00
MO Center= -1.7D-01, 6.4D-01, 2.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.900076 2 C d 0 49 -0.639765 2 C s
46 0.635676 2 C px 58 -0.614934 2 C d -2
103 -0.573057 4 Cl s 80 -0.521597 3 Cl pz
60 -0.518488 2 C d 0 115 0.514534 4 Cl pz
68 -0.499505 3 Cl s 119 0.471567 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.638464D+00
MO Center= -1.4D-01, 6.7D-01, 3.3D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.862626 2 C pz 59 -0.786741 2 C d -1
103 -0.780217 4 Cl s 68 0.775224 3 Cl s
56 -0.733286 2 C d 1 54 0.694493 2 C d -1
113 0.493129 4 Cl px 78 -0.471671 3 Cl px
80 0.465004 3 Cl pz 60 -0.436535 2 C d 0
Vector 122 Occ=0.000000D+00 E= 3.733533D+00
MO Center= -1.7D-01, 6.3D-01, 2.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.648645 2 C px 6 1.481367 1 S s
58 -1.156109 2 C d -2 53 1.046799 2 C d -2
22 -0.795145 1 S s 49 -0.734478 2 C s
16 0.719991 1 S px 103 -0.719413 4 Cl s
119 0.714683 4 Cl s 68 -0.700578 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.740130D+00
MO Center= -1.7D-01, 6.4D-01, 3.4D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.089177 2 C pz 56 0.783001 2 C d 1
54 0.704534 2 C d -1 61 -0.698718 2 C d 1
68 0.690546 3 Cl s 59 -0.635303 2 C d -1
103 -0.621625 4 Cl s 55 0.425370 2 C d 0
60 -0.400567 2 C d 0 84 -0.355155 3 Cl s
Vector 124 Occ=0.000000D+00 E= 3.938968D+00
MO Center= -1.4D+00, -1.4D+00, -6.6D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.172478 5 H pz 84 -0.804964 3 Cl s
142 -0.779054 5 H pz 49 0.460808 2 C s
119 0.454033 4 Cl s 138 -0.430177 5 H py
52 -0.379041 2 C pz 141 0.280862 5 H py
21 0.207921 1 S pz 87 -0.159390 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.999200D+00
MO Center= -1.4D+00, -1.3D+00, -6.5D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.529890 2 C s 6 -1.613647 1 S s
137 1.095240 5 H px 119 -0.967975 4 Cl s
84 -0.944953 3 Cl s 140 -0.849444 5 H px
135 0.717897 5 H s 141 0.721087 5 H py
138 -0.584769 5 H py 51 -0.569246 2 C py
Vector 126 Occ=0.000000D+00 E= 4.089982D+00
MO Center= -1.3D+00, -1.3D+00, -6.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.759647 2 C s 119 -1.821960 4 Cl s
84 -1.693920 3 Cl s 22 -1.316699 1 S s
135 -1.201017 5 H s 51 -1.134318 2 C py
141 -1.136786 5 H py 138 1.060049 5 H py
47 -0.579598 2 C py 137 0.566845 5 H px
Vector 127 Occ=0.000000D+00 E= 8.265195D+00
MO Center= -1.8D+00, -1.6D-01, -2.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015118 1 S s 49 -2.868393 2 C s
3 -2.562022 1 S s 5 -1.887970 1 S s
119 1.125604 4 Cl s 84 1.101289 3 Cl s
6 1.027660 1 S s 51 0.746339 2 C py
2 0.456627 1 S s 134 0.349564 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012307D+01
MO Center= 7.8D-01, 4.6D-01, -1.5D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.113966 3 Cl s 65 -2.622640 3 Cl s
67 -1.994850 3 Cl s 68 1.698896 3 Cl s
49 -1.151366 2 C s 119 0.981016 4 Cl s
84 -0.906137 3 Cl s 22 0.835715 1 S s
101 -0.641539 4 Cl s 100 0.541920 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012681D+01
MO Center= 8.0D-01, -3.3D-01, 1.1D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.116159 4 Cl s 100 -2.623147 4 Cl s
102 -2.010979 4 Cl s 49 -1.834696 2 C s
103 1.769994 4 Cl s 22 1.365309 1 S s
84 0.679665 3 Cl s 45 -0.670003 2 C s
66 0.647076 3 Cl s 65 -0.543050 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769553D+01
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.289590 1 S pz 9 -1.134818 1 S pz
15 -0.895752 1 S pz 18 0.581203 1 S pz
11 -0.483197 1 S py 8 0.425217 1 S py
21 -0.337344 1 S pz 14 0.335608 1 S py
17 -0.218157 1 S py 25 0.181529 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778807D+01
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.543385 2 C s 11 1.073992 1 S py
8 -0.939335 1 S py 14 -0.780856 1 S py
10 -0.764808 1 S px 17 0.688861 1 S py
7 0.668653 1 S px 119 -0.625617 4 Cl s
84 -0.599473 3 Cl s 13 0.556076 1 S px
Vector 132 Occ=0.000000D+00 E= 1.793781D+01
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.173890 1 S px 7 -1.014475 1 S px
13 -0.927939 1 S px 16 0.926257 1 S px
45 -0.851792 2 C s 11 0.743145 1 S py
6 0.730834 1 S s 17 0.669170 1 S py
22 -0.655256 1 S s 8 -0.642234 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365514D+01
MO Center= -1.9D-01, 6.8D-01, 4.1D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182464 2 C s 36 2.026431 2 C s
49 1.958116 2 C s 45 -0.868255 2 C s
22 -0.804968 1 S s 41 0.588331 2 C s
119 -0.563110 4 Cl s 84 -0.555315 3 Cl s
51 -0.420510 2 C py 23 -0.276021 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612840D+01
MO Center= 7.9D-01, 6.2D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.114197 3 Cl py 70 2.092482 3 Cl py
109 -1.901959 4 Cl pz 106 -1.882223 4 Cl pz
76 -1.484398 3 Cl py 108 -1.333393 4 Cl py
112 1.333125 4 Cl pz 105 -1.319824 4 Cl py
111 0.937692 4 Cl py 72 -0.833188 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.620472D+01
MO Center= 7.9D-01, -4.3D-02, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.404425 4 Cl py 105 2.381480 4 Cl py
73 2.000311 3 Cl py 70 1.981173 3 Cl py
111 -1.698493 4 Cl py 76 -1.412302 3 Cl py
107 1.138042 4 Cl px 104 1.127096 4 Cl px
49 1.027821 2 C s 114 0.901542 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621323D+01
MO Center= 7.8D-01, 2.0D-01, -5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.850250 3 Cl px 69 1.832693 3 Cl px
73 1.476122 3 Cl py 70 1.462222 3 Cl py
74 1.468715 3 Cl pz 71 1.454717 3 Cl pz
107 -1.408010 4 Cl px 104 -1.394663 4 Cl px
108 -1.354614 4 Cl py 105 -1.341781 4 Cl py
Vector 137 Occ=0.000000D+00 E= 2.624923D+01
MO Center= 7.9D-01, 5.3D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.073201 4 Cl px 104 2.054214 4 Cl px
72 1.997577 3 Cl px 69 1.979299 3 Cl px
110 -1.468414 4 Cl px 75 -1.414901 3 Cl px
109 -1.329353 4 Cl pz 106 -1.317437 4 Cl pz
73 -1.080930 3 Cl py 70 -1.071109 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701553D+01
MO Center= 7.7D-01, 9.7D-02, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.939273 3 Cl pz 74 1.942839 3 Cl pz
104 1.637806 4 Cl px 107 1.640893 4 Cl px
69 -1.624471 3 Cl px 72 -1.627541 3 Cl px
77 -1.470512 3 Cl pz 106 1.429930 4 Cl pz
109 1.432634 4 Cl pz 110 -1.240230 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.728110D+01
MO Center= 7.7D-01, 6.1D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.237550 3 Cl pz 74 2.236864 3 Cl pz
106 -2.018075 4 Cl pz 109 -2.017508 4 Cl pz
77 -1.716994 3 Cl pz 112 1.547908 4 Cl pz
80 1.166080 3 Cl pz 105 1.118790 4 Cl py
108 1.118355 4 Cl py 45 -1.112396 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895668D+02
MO Center= -1.8D+00, -1.5D-01, -2.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880614 1 S s 1 -1.538784 1 S s
3 -1.365106 1 S s 4 0.911226 1 S s
49 -0.645769 2 C s 5 -0.415682 1 S s
119 0.261619 4 Cl s 84 0.255296 3 Cl s
6 0.235823 1 S s 51 0.169035 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162249D+02
MO Center= 7.8D-01, 2.2D-01, -6.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.573956 3 Cl s 63 -1.265764 3 Cl s
65 -1.193284 3 Cl s 99 -1.096147 4 Cl s
98 0.881518 4 Cl s 100 0.830978 4 Cl s
66 0.814562 3 Cl s 101 -0.567048 4 Cl s
67 -0.380329 3 Cl s 68 0.310090 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162356D+02
MO Center= 7.9D-01, -8.3D-02, 3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.574053 4 Cl s 98 -1.265785 4 Cl s
100 -1.193857 4 Cl s 64 1.096228 3 Cl s
63 -0.881535 3 Cl s 65 -0.831507 3 Cl s
101 0.815992 4 Cl s 66 0.568535 3 Cl s
49 -0.482364 2 C s 102 -0.389345 4 Cl s
center of mass
--------------
x = -0.08774484 y = 0.10865804 z = -0.29470207
moments of inertia (a.u.)
------------------
565.585313247054 -45.098009990679 -12.710200732288
-45.098009990679 1009.394801645799 140.953241889789
-12.710200732288 140.953241889789 595.329876007703
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.028273 3.930390 3.930390 -7.832507
1 0 1 0 -0.718436 -2.775739 -2.775739 4.833041
1 0 0 1 0.096907 8.675113 8.675113 -17.253319
2 2 0 0 -42.179595 -151.934890 -151.934890 261.690185
2 1 1 0 0.407904 -12.415754 -12.415754 25.239412
2 1 0 1 0.109902 -4.872289 -4.872289 9.854481
2 0 2 0 -38.931184 -40.082511 -40.082511 41.233837
2 0 1 1 1.563426 35.086366 35.086366 -68.609306
2 0 0 2 -42.416405 -143.121447 -143.121447 243.826489
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.345939 -0.291058 -0.374074 -0.002849 -0.002017 0.001035
2 C -0.352478 1.304198 0.080661 0.003387 0.001442 0.001259
3 Cl 1.457795 0.937385 -2.948089 0.000360 -0.000728 0.000124
4 Cl 1.509903 -0.687088 2.329649 -0.001616 0.000761 -0.001733
5 H -2.633489 -2.590278 -1.238606 0.000718 0.000541 -0.000685
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.45 |
----------------------------------------
| WALL | 0.00 | 5.45 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -1357.28667960 -2.1D-04 0.00250 0.00129 0.02666 0.05088 645.6
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 1.81103 0.00250
2 Stretch 1 5 1.35343 -0.00006
3 Stretch 2 3 1.87727 0.00017
4 Stretch 2 4 1.87030 -0.00240
5 Bend 1 2 3 106.54109 -0.00028
6 Bend 1 2 4 106.42921 -0.00136
7 Bend 2 1 5 102.72657 -0.00108
8 Bend 3 2 4 102.48133 -0.00046
9 Torsion 3 2 1 5 51.16108 -0.00112
10 Torsion 4 2 1 5 -57.66056 0.00009
Restricting large step in mode 1 eval= 2.5D-03 step= 3.9D-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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 645.7
Time prior to 1st pass: 645.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2845873325 -1.61D+03 1.71D-03 8.90D-03 647.0
d= 0,ls=0.0,diis 2 -1357.2865331643 -1.95D-03 6.21D-04 6.09D-04 648.3
d= 0,ls=0.0,diis 3 -1357.2866125056 -7.93D-05 1.68D-04 5.89D-04 649.7
d= 0,ls=0.0,diis 4 -1357.2866925090 -8.00D-05 9.66D-05 4.23D-05 651.0
d= 0,ls=0.0,diis 5 -1357.2867002263 -7.72D-06 4.15D-05 3.13D-06 652.4
d= 0,ls=0.0,diis 6 -1357.2867010125 -7.86D-07 1.67D-05 1.57D-07 653.8
d= 0,ls=0.0,diis 7 -1357.2867010861 -7.36D-08 8.49D-06 3.63D-08 655.2
Total DFT energy = -1357.286701086078
One electron energy = -2382.281502074212
Coulomb energy = 863.260387180169
Exchange-Corr. energy = -88.077810068746
Nuclear repulsion energy = 249.812223876710
Numeric. integr. density = 58.000003763918
Total iterative time = 9.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 7.9D-01, -3.9D-01, 1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 7.9D-01, 5.5D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972603D+01
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.044882D+01
MO Center= -1.9D-01, 6.8D-01, 2.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564186 2 C s 37 0.464327 2 C s
49 0.029306 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622681D+00
MO Center= 7.9D-01, 5.3D-01, -1.5D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.608278 3 Cl s 65 0.490044 3 Cl s
64 -0.323147 3 Cl s 63 -0.120436 3 Cl s
101 -0.097831 4 Cl s 100 -0.078814 4 Cl s
99 0.051971 4 Cl s 67 0.049641 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622656D+00
MO Center= 7.9D-01, -3.6D-01, 1.1D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.608287 4 Cl s 100 0.490045 4 Cl s
99 -0.323147 4 Cl s 98 -0.120436 4 Cl s
66 0.097831 3 Cl s 65 0.078814 3 Cl s
64 -0.051972 3 Cl s 102 0.049672 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091765D+00
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598011 1 S s 3 0.515961 1 S s
2 -0.320411 1 S s 1 -0.119722 1 S s
5 0.046446 1 S s 49 0.037539 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347051D+00
MO Center= 7.9D-01, 5.5D-01, -1.6D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.057187 3 Cl pz 69 -0.639645 3 Cl px
74 0.286577 3 Cl pz 72 -0.173393 3 Cl px
70 0.073110 3 Cl py 77 0.039468 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347023D+00
MO Center= 7.9D-01, -3.9D-01, 1.2D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.797448 4 Cl pz 105 -0.703295 4 Cl py
104 0.633716 4 Cl px 109 0.216170 4 Cl pz
108 -0.190644 4 Cl py 107 0.171786 4 Cl px
112 0.029755 4 Cl pz 71 -0.028189 3 Cl pz
111 -0.026276 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341533D+00
MO Center= 7.9D-01, 5.5D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.920016 3 Cl px 71 0.596544 3 Cl pz
70 -0.576915 3 Cl py 72 0.249292 3 Cl px
74 0.161644 3 Cl pz 73 -0.156323 3 Cl py
75 0.033242 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341504D+00
MO Center= 7.9D-01, -3.9D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.900347 4 Cl px 106 -0.839491 4 Cl pz
107 0.243963 4 Cl px 109 -0.227474 4 Cl pz
105 -0.140595 4 Cl py 108 -0.038095 4 Cl py
110 0.032526 4 Cl px 112 -0.030330 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341385D+00
MO Center= 7.9D-01, 5.1D-01, -1.5D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.073742 3 Cl py 69 0.517984 3 Cl px
73 0.290943 3 Cl py 71 0.239131 3 Cl pz
105 -0.194289 4 Cl py 72 0.140357 3 Cl px
104 -0.108343 4 Cl px 106 -0.085315 4 Cl pz
74 0.064793 3 Cl pz 108 -0.052646 4 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341383D+00
MO Center= 7.9D-01, -3.5D-01, 1.1D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.990980 4 Cl py 104 0.557148 4 Cl px
106 0.431233 4 Cl pz 108 0.268516 4 Cl py
70 0.209845 3 Cl py 107 0.150969 4 Cl px
109 0.116850 4 Cl pz 69 0.102351 3 Cl px
73 0.056860 3 Cl py 71 0.047451 3 Cl pz
Vector 14 Occ=2.000000D+00 E=-6.013492D+00
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.646967 1 S py 8 0.346004 1 S py
10 0.219437 1 S px 12 0.188151 1 S pz
7 0.117400 1 S px 9 0.100624 1 S pz
14 0.051291 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010373D+00
MO Center= -1.8D+00, -1.4D-01, -2.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.673718 1 S px 7 0.360660 1 S px
11 -0.214774 1 S py 8 -0.114935 1 S py
13 0.052474 1 S px 12 -0.047843 1 S pz
9 -0.025598 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007186D+00
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.681917 1 S pz 9 0.365347 1 S pz
11 -0.193782 1 S py 8 -0.103823 1 S py
15 0.051076 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.843097D-01
MO Center= 3.0D-01, 1.7D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342893 3 Cl s 102 0.336824 4 Cl s
68 0.314629 3 Cl s 103 0.308950 4 Cl s
49 -0.293575 2 C s 41 0.240223 2 C s
66 -0.233319 3 Cl s 101 -0.229197 4 Cl s
5 0.180538 1 S s 22 0.134362 1 S s
Vector 18 Occ=2.000000D+00 E=-7.121721D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.442779 4 Cl s 67 0.439722 3 Cl s
103 -0.403140 4 Cl s 68 0.400425 3 Cl s
101 0.296543 4 Cl s 66 -0.294497 3 Cl s
100 0.147443 4 Cl s 65 -0.146415 3 Cl s
99 -0.074893 4 Cl s 64 0.074373 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.570574D-01
MO Center= -9.8D-01, -1.4D-01, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.540327 1 S s 6 0.340971 1 S s
4 -0.309845 1 S s 102 -0.212701 4 Cl s
67 -0.205250 3 Cl s 103 -0.201110 4 Cl s
68 -0.194085 3 Cl s 3 -0.167709 1 S s
101 0.141471 4 Cl s 66 0.136515 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.638940D-01
MO Center= -3.5D-01, -2.8D-02, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.364738 2 C s 45 0.320093 2 C s
49 -0.231567 2 C s 5 -0.228607 1 S s
68 -0.197616 3 Cl s 103 -0.192621 4 Cl s
6 -0.178591 1 S s 67 -0.178673 3 Cl s
102 -0.173845 4 Cl s 17 0.143062 1 S py
Vector 21 Occ=2.000000D+00 E=-3.278628D-01
MO Center= -6.4D-01, -1.0D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295732 1 S py 80 -0.183356 3 Cl pz
42 -0.175049 2 C px 134 -0.174917 5 H s
115 0.171654 4 Cl pz 14 0.160896 1 S py
6 0.129321 1 S s 71 0.119776 3 Cl pz
46 -0.118161 2 C px 133 -0.116503 5 H s
Vector 22 Occ=2.000000D+00 E=-2.943878D-01
MO Center= 3.8D-01, 1.8D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233126 4 Cl px 78 0.231262 3 Cl px
44 0.204026 2 C pz 80 -0.194626 3 Cl pz
48 0.153545 2 C pz 114 0.152256 4 Cl py
104 0.148947 4 Cl px 69 -0.148159 3 Cl px
18 0.141512 1 S pz 71 0.126648 3 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.662034D-01
MO Center= -3.2D-01, 1.3D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.304227 2 C s 16 0.266499 1 S px
114 -0.229123 4 Cl py 6 -0.224372 1 S s
79 -0.190578 3 Cl py 22 -0.162617 1 S s
5 -0.158015 1 S s 105 0.144033 4 Cl py
13 0.143060 1 S px 117 -0.135629 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.325203D-01
MO Center= 2.7D-01, 6.5D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.271644 3 Cl py 115 0.253378 4 Cl pz
49 -0.210947 2 C s 82 0.174116 3 Cl py
113 -0.170325 4 Cl px 6 -0.169406 1 S s
70 -0.168841 3 Cl py 78 -0.166569 3 Cl px
106 -0.159716 4 Cl pz 118 0.159458 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.030230D-01
MO Center= 5.6D-01, 4.4D-02, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.348920 4 Cl py 79 -0.292941 3 Cl py
117 0.236430 4 Cl py 105 -0.213305 4 Cl py
82 -0.205717 3 Cl py 70 0.180357 3 Cl py
80 -0.172981 3 Cl pz 78 -0.168468 3 Cl px
111 0.160384 4 Cl py 113 0.141306 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.811258D-01
MO Center= -1.9D-01, 2.8D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.312908 4 Cl px 16 0.310357 1 S px
78 0.288815 3 Cl px 116 0.223524 4 Cl px
81 0.205219 3 Cl px 104 -0.192927 4 Cl px
69 -0.177975 3 Cl px 6 -0.176566 1 S s
13 0.161724 1 S px 19 0.156676 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740998D-01
MO Center= 7.0D-01, 1.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.378873 4 Cl pz 80 0.279644 3 Cl pz
118 0.272973 4 Cl pz 79 -0.256405 3 Cl py
106 -0.230753 4 Cl pz 83 0.198013 3 Cl pz
82 -0.190292 3 Cl py 112 0.174452 4 Cl pz
71 -0.170736 3 Cl pz 78 0.161037 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.281740D-01
MO Center= -1.2D+00, -9.9D-02, -2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.506478 1 S pz 21 0.350287 1 S pz
15 0.243596 1 S pz 78 -0.202380 3 Cl px
113 0.199401 4 Cl px 12 -0.167905 1 S pz
81 -0.157646 3 Cl px 116 0.153493 4 Cl px
17 -0.147215 1 S py 69 0.123454 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.888729D-02
MO Center= -6.1D-02, 5.3D-01, -2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388472 2 C s 47 0.306681 2 C py
43 0.266557 2 C py 49 0.257649 2 C s
22 -0.249812 1 S s 41 0.239611 2 C s
114 -0.223200 4 Cl py 79 -0.195531 3 Cl py
117 -0.185488 4 Cl py 39 0.181965 2 C py
Vector 30 Occ=0.000000D+00 E= 1.293566D-01
MO Center= -2.4D+00, -2.1D+00, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.510253 1 S s 136 -3.894739 5 H s
49 -2.401597 2 C s 23 1.788258 1 S px
24 -1.026162 1 S py 51 0.644646 2 C py
19 -0.549038 1 S px 6 -0.482088 1 S s
135 0.418100 5 H s 119 0.337320 4 Cl s
Vector 31 Occ=0.000000D+00 E= 1.614288D-01
MO Center= 1.1D+00, -3.9D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.006559 2 C s 84 -3.503676 3 Cl s
119 -3.510643 4 Cl s 50 2.179086 2 C px
22 1.827191 1 S s 87 -1.649040 3 Cl pz
23 1.568513 1 S px 122 1.404187 4 Cl pz
120 1.143305 4 Cl px 51 -1.137201 2 C py
Vector 32 Occ=0.000000D+00 E= 1.644988D-01
MO Center= -1.5D+00, -5.0D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.551274 2 C s 22 -2.735224 1 S s
23 -2.424423 1 S px 136 -1.893178 5 H s
24 -1.610703 1 S py 51 -1.079302 2 C py
84 -0.883187 3 Cl s 119 -0.882946 4 Cl s
50 -0.625174 2 C px 25 -0.502283 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.708752D-01
MO Center= -1.5D+00, 8.5D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.706334 2 C s 22 -6.133022 1 S s
119 -3.811780 4 Cl s 51 -2.629099 2 C py
84 -1.588704 3 Cl s 24 -1.234235 1 S py
136 1.187920 5 H s 122 1.034543 4 Cl pz
50 -1.027553 2 C px 120 0.929082 4 Cl px
Vector 34 Occ=0.000000D+00 E= 1.717322D-01
MO Center= 1.9D-01, -1.4D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.136159 2 C s 84 -3.671815 3 Cl s
22 -3.055990 1 S s 52 -1.769142 2 C pz
87 -1.649929 3 Cl pz 85 1.162518 3 Cl px
122 -0.938267 4 Cl pz 51 -0.783840 2 C py
121 0.783287 4 Cl py 25 -0.770727 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.886866D-01
MO Center= -1.7D+00, -5.2D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.264776 1 S pz 52 -2.079218 2 C pz
84 -1.676419 3 Cl s 119 1.476487 4 Cl s
21 -0.996959 1 S pz 87 -0.840294 3 Cl pz
24 -0.722531 1 S py 121 0.717427 4 Cl py
51 0.630242 2 C py 85 0.575299 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.075607D-01
MO Center= -2.3D-01, 4.2D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.449835 2 C s 22 -6.639401 1 S s
84 -4.259826 3 Cl s 119 -4.152883 4 Cl s
136 3.581209 5 H s 51 -3.399672 2 C py
24 3.355576 1 S py 50 1.467144 2 C px
87 -1.228687 3 Cl pz 23 -1.182291 1 S px
Vector 37 Occ=0.000000D+00 E= 2.188270D-01
MO Center= 8.8D-01, -1.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.958736 2 C s 22 -2.820063 1 S s
84 -1.911669 3 Cl s 119 -1.848153 4 Cl s
51 -1.572617 2 C py 23 -1.393707 1 S px
85 1.220475 3 Cl px 120 1.209069 4 Cl px
45 -0.594619 2 C s 50 -0.569620 2 C px
Vector 38 Occ=0.000000D+00 E= 2.302445D-01
MO Center= 6.2D-01, 3.6D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.571271 3 Cl py 121 -0.954471 4 Cl py
22 -0.940799 1 S s 84 -0.866772 3 Cl s
136 0.730712 5 H s 82 -0.702014 3 Cl py
122 -0.607305 4 Cl pz 52 -0.527506 2 C pz
119 0.498627 4 Cl s 117 0.474315 4 Cl py
Vector 39 Occ=0.000000D+00 E= 2.347285D-01
MO Center= -5.1D-01, -5.1D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.516038 5 H s 22 -4.037834 1 S s
24 2.473713 1 S py 121 1.363765 4 Cl py
49 -1.227473 2 C s 20 -1.064807 1 S py
45 1.037628 2 C s 50 -0.957349 2 C px
87 0.904125 3 Cl pz 19 -0.733519 1 S px
Vector 40 Occ=0.000000D+00 E= 2.480825D-01
MO Center= 4.2D-01, 9.7D-02, 7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.047605 2 C s 22 -7.622570 1 S s
84 -5.072378 3 Cl s 51 -4.228232 2 C py
119 -3.283195 4 Cl s 52 -2.672004 2 C pz
136 2.500164 5 H s 122 2.400153 4 Cl pz
23 -1.699630 1 S px 85 1.475887 3 Cl px
Vector 41 Occ=0.000000D+00 E= 2.510600D-01
MO Center= 8.2D-02, 5.4D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.318145 2 C s 22 -3.978771 1 S s
119 -3.992813 4 Cl s 51 -3.312877 2 C py
120 1.851610 4 Cl px 87 -1.595392 3 Cl pz
86 1.449783 3 Cl py 136 1.441577 5 H s
52 1.209149 2 C pz 25 1.169679 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.575618D-01
MO Center= 6.8D-01, 7.1D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.281805 4 Cl s 49 -2.307112 2 C s
52 -2.160072 2 C pz 51 1.659177 2 C py
85 -1.268209 3 Cl px 120 1.024687 4 Cl px
25 0.984684 1 S pz 84 -0.965954 3 Cl s
121 0.900875 4 Cl py 116 -0.769597 4 Cl px
Vector 43 Occ=0.000000D+00 E= 2.617299D-01
MO Center= -3.3D-01, 1.1D+00, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.998472 2 C s 84 -6.512196 3 Cl s
50 5.958430 2 C px 119 -5.539022 4 Cl s
51 -2.466405 2 C py 24 1.983713 1 S py
136 1.690751 5 H s 22 1.471070 1 S s
52 -1.423098 2 C pz 87 -1.295930 3 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.724595D-01
MO Center= -1.0D+00, -4.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.788047 1 S s 49 -11.493120 2 C s
23 3.499102 1 S px 136 -2.990383 5 H s
50 1.982567 2 C px 6 -1.460968 1 S s
51 1.422912 2 C py 84 1.134696 3 Cl s
45 1.046172 2 C s 119 0.991182 4 Cl s
Vector 45 Occ=0.000000D+00 E= 2.831294D-01
MO Center= -8.0D-01, 3.4D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.571257 2 C s 22 -3.306512 1 S s
135 2.587665 5 H s 119 -2.459853 4 Cl s
23 -1.861545 1 S px 136 -1.733042 5 H s
20 1.625190 1 S py 24 -1.548812 1 S py
121 -1.395153 4 Cl py 50 1.286919 2 C px
Vector 46 Occ=0.000000D+00 E= 2.884526D-01
MO Center= -6.2D-02, 4.4D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.201102 2 C pz 84 4.111802 3 Cl s
119 -3.519014 4 Cl s 51 -1.796249 2 C py
86 1.471478 3 Cl py 49 -1.417752 2 C s
121 -1.328282 4 Cl py 85 -1.229375 3 Cl px
120 1.200553 4 Cl px 25 -1.154882 1 S pz
Vector 47 Occ=0.000000D+00 E= 3.044460D-01
MO Center= -9.4D-01, 7.3D-02, -1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.836443 2 C s 84 -5.498427 3 Cl s
119 -5.322001 4 Cl s 50 5.007210 2 C px
24 2.857646 1 S py 51 -2.312333 2 C py
87 -1.728570 3 Cl pz 136 1.702050 5 H s
19 -1.640190 1 S px 46 -1.353527 2 C px
Vector 48 Occ=0.000000D+00 E= 3.292953D-01
MO Center= 3.3D-01, 5.4D-02, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.548915 1 S s 119 -6.380611 4 Cl s
84 -4.943931 3 Cl s 50 4.132976 2 C px
23 3.081185 1 S px 120 1.503797 4 Cl px
87 -1.458882 3 Cl pz 122 1.442302 4 Cl pz
121 -1.423248 4 Cl py 19 1.305909 1 S px
Vector 49 Occ=0.000000D+00 E= 3.403692D-01
MO Center= 4.9D-01, 2.3D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.790292 4 Cl s 84 7.089990 3 Cl s
52 3.213798 2 C pz 49 3.033112 2 C s
22 -2.483315 1 S s 87 2.462114 3 Cl pz
122 1.995936 4 Cl pz 51 -1.921041 2 C py
121 -1.589551 4 Cl py 85 -1.388806 3 Cl px
Vector 50 Occ=0.000000D+00 E= 3.731240D-01
MO Center= -7.7D-01, 6.0D-01, -1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.014111 2 C s 84 -14.505513 3 Cl s
119 -12.850045 4 Cl s 22 -9.920739 1 S s
51 -8.183971 2 C py 87 -3.268582 3 Cl pz
52 -3.190471 2 C pz 122 2.568197 4 Cl pz
85 2.335422 3 Cl px 120 2.021148 4 Cl px
Vector 51 Occ=0.000000D+00 E= 4.794417D-01
MO Center= -1.8D+00, -4.6D-02, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.855018 2 C s 22 -4.850462 1 S s
20 -2.457971 1 S py 84 -2.327942 3 Cl s
119 -2.188733 4 Cl s 24 1.984393 1 S py
51 -1.982907 2 C py 23 -1.970888 1 S px
136 1.308562 5 H s 19 1.246809 1 S px
Vector 52 Occ=0.000000D+00 E= 4.960700D-01
MO Center= -1.8D+00, -1.1D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.630673 1 S pz 25 -1.741321 1 S pz
18 -0.916545 1 S pz 20 -0.565407 1 S py
118 0.485702 4 Cl pz 116 0.458638 4 Cl px
83 0.444428 3 Cl pz 22 0.380392 1 S s
24 0.366712 1 S py 81 -0.360744 3 Cl px
Vector 53 Occ=0.000000D+00 E= 5.006882D-01
MO Center= -1.6D+00, -1.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.706267 1 S px 22 2.555673 1 S s
49 2.450083 2 C s 84 -2.016257 3 Cl s
50 1.681611 2 C px 119 -1.631792 4 Cl s
20 1.072865 1 S py 23 -0.967579 1 S px
136 -0.949406 5 H s 24 -0.865998 1 S py
Vector 54 Occ=0.000000D+00 E= 5.602759D-01
MO Center= -3.2D-01, -2.0D-01, 3.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.345910 2 C s 84 -6.129442 3 Cl s
119 -2.906935 4 Cl s 22 -2.737056 1 S s
51 -2.496795 2 C py 52 -1.887806 2 C pz
87 -1.789023 3 Cl pz 135 -1.665487 5 H s
85 1.091895 3 Cl px 21 -1.069138 1 S pz
Vector 55 Occ=0.000000D+00 E= 5.649393D-01
MO Center= -2.9D-01, 5.5D-02, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.421636 2 C s 119 -6.428458 4 Cl s
84 -4.986071 3 Cl s 51 -3.686898 2 C py
22 -3.633344 1 S s 135 -2.015287 5 H s
20 -1.602899 1 S py 122 1.429689 4 Cl pz
50 1.241437 2 C px 136 1.220456 5 H s
Vector 56 Occ=0.000000D+00 E= 5.790307D-01
MO Center= -9.5D-01, -4.4D-02, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.380983 4 Cl s 49 2.203686 2 C s
52 1.470660 2 C pz 22 -1.234259 1 S s
51 -1.100043 2 C py 84 1.066520 3 Cl s
117 -0.604532 4 Cl py 82 0.510738 3 Cl py
32 -0.473488 1 S d -1 120 0.359409 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.892180D-01
MO Center= 6.1D-01, -1.3D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.677468 1 S s 45 -1.389908 2 C s
83 1.230468 3 Cl pz 135 -1.065583 5 H s
118 -0.930906 4 Cl pz 49 -0.838888 2 C s
19 0.745138 1 S px 116 -0.743932 4 Cl px
81 -0.726376 3 Cl px 117 0.676707 4 Cl py
Vector 58 Occ=0.000000D+00 E= 6.071342D-01
MO Center= 4.5D-01, 1.8D-01, 7.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.495503 4 Cl s 118 -1.329090 4 Cl pz
83 -1.209423 3 Cl pz 49 -1.085335 2 C s
52 -1.047624 2 C pz 51 0.676267 2 C py
122 0.624133 4 Cl pz 84 -0.587459 3 Cl s
87 0.564401 3 Cl pz 117 0.493824 4 Cl py
Vector 59 Occ=0.000000D+00 E= 6.254271D-01
MO Center= -9.0D-01, -3.1D-01, -3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.485321 2 C s 84 -4.310234 3 Cl s
119 -3.950721 4 Cl s 135 -3.899031 5 H s
20 -3.271332 1 S py 51 -2.552054 2 C py
22 -2.135795 1 S s 136 1.956224 5 H s
24 1.701556 1 S py 87 -1.014075 3 Cl pz
Vector 60 Occ=0.000000D+00 E= 6.418673D-01
MO Center= 3.6D-01, -1.8D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.328731 2 C s 84 -2.460954 3 Cl s
119 -2.290755 4 Cl s 135 -1.513150 5 H s
45 1.502780 2 C s 117 -1.422801 4 Cl py
83 -1.333041 3 Cl pz 51 -1.207638 2 C py
46 0.933447 2 C px 22 0.902040 1 S s
Vector 61 Occ=0.000000D+00 E= 6.476660D-01
MO Center= 2.1D-01, 1.9D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.755448 2 C s 119 -2.676541 4 Cl s
84 -2.518093 3 Cl s 50 2.210900 2 C px
46 -1.548066 2 C px 51 -1.380253 2 C py
6 -1.219551 1 S s 24 1.066660 1 S py
122 0.950883 4 Cl pz 19 -0.909554 1 S px
Vector 62 Occ=0.000000D+00 E= 6.503372D-01
MO Center= 4.8D-01, -4.5D-02, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.099260 2 C s 135 -2.055747 5 H s
22 -1.847910 1 S s 136 1.745775 5 H s
20 -1.568008 1 S py 116 -1.177817 4 Cl px
81 -1.138897 3 Cl px 24 1.089405 1 S py
51 -0.893693 2 C py 84 -0.684039 3 Cl s
Vector 63 Occ=0.000000D+00 E= 6.564293D-01
MO Center= 8.0D-01, 5.4D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.489029 4 Cl px 81 1.466099 3 Cl px
85 -1.215989 3 Cl px 120 1.178242 4 Cl px
83 0.701183 3 Cl pz 25 0.605666 1 S pz
87 -0.588905 3 Cl pz 113 0.580844 4 Cl px
78 -0.577789 3 Cl px 118 0.469950 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.599833D-01
MO Center= 4.6D-01, 2.4D-01, -5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.127592 2 C s 22 -3.833863 1 S s
119 -3.008802 4 Cl s 84 -2.859502 3 Cl s
51 -2.718241 2 C py 45 -1.516485 2 C s
135 -1.340966 5 H s 82 -1.305448 3 Cl py
136 1.219559 5 H s 86 1.168360 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.630257D-01
MO Center= 6.9D-01, -1.2D-01, 8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.825003 2 C s 117 -1.488153 4 Cl py
82 1.305438 3 Cl py 52 -1.199584 2 C pz
84 -1.096464 3 Cl s 121 1.060480 4 Cl py
86 -0.973115 3 Cl py 22 -0.936436 1 S s
48 0.761966 2 C pz 122 0.765662 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.996054D-01
MO Center= 3.3D-01, 1.9D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.357248 2 C pz 52 -0.658541 2 C pz
83 0.652654 3 Cl pz 84 0.581625 3 Cl s
49 -0.549546 2 C s 118 0.485859 4 Cl pz
47 -0.474152 2 C py 93 0.454047 3 Cl d -2
25 0.413913 1 S pz 51 0.412423 2 C py
Vector 67 Occ=0.000000D+00 E= 7.067404D-01
MO Center= 2.4D-01, 2.4D-02, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.769071 2 C s 22 -4.344669 1 S s
136 1.884185 5 H s 84 -1.797888 3 Cl s
119 -1.775950 4 Cl s 51 -1.167067 2 C py
20 -1.018380 1 S py 6 0.951156 1 S s
24 0.945417 1 S py 135 -0.819037 5 H s
Vector 68 Occ=0.000000D+00 E= 7.449452D-01
MO Center= 6.4D-01, 5.6D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.773421 4 Cl s 49 -0.567102 2 C s
48 -0.530287 2 C pz 117 0.530468 4 Cl py
97 -0.483769 3 Cl d 2 129 -0.432198 4 Cl d -1
82 -0.378592 3 Cl py 83 -0.379109 3 Cl pz
122 -0.326233 4 Cl pz 21 -0.324562 1 S pz
Vector 69 Occ=0.000000D+00 E= 7.566597D-01
MO Center= 1.5D-01, 9.2D-02, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.627876 2 C s 22 3.467581 1 S s
84 -3.268770 3 Cl s 119 -3.004678 4 Cl s
50 1.146662 2 C px 46 1.092357 2 C px
136 -0.986108 5 H s 19 0.977085 1 S px
51 -0.881421 2 C py 6 -0.711964 1 S s
Vector 70 Occ=0.000000D+00 E= 7.709605D-01
MO Center= 2.8D-01, 2.8D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.206413 4 Cl s 84 2.193867 3 Cl s
48 1.773550 2 C pz 118 0.855915 4 Cl pz
83 0.757625 3 Cl pz 116 0.678803 4 Cl px
81 -0.660234 3 Cl px 87 0.602079 3 Cl pz
47 -0.593606 2 C py 44 -0.473673 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.088887D-01
MO Center= -1.0D+00, -4.2D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.651270 2 C s 6 -2.771317 1 S s
119 -2.399480 4 Cl s 84 -2.247116 3 Cl s
50 1.649593 2 C px 46 -1.622594 2 C px
22 1.556017 1 S s 51 -1.448182 2 C py
5 1.068929 1 S s 24 0.773726 1 S py
Vector 72 Occ=0.000000D+00 E= 8.766633D-01
MO Center= -9.5D-02, 5.6D-02, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.972697 2 C s 119 -1.171684 4 Cl s
21 -0.898569 1 S pz 83 0.802769 3 Cl pz
81 0.795800 3 Cl px 25 0.680416 1 S pz
116 -0.673516 4 Cl px 120 0.636713 4 Cl px
22 -0.586270 1 S s 6 -0.557956 1 S s
Vector 73 Occ=0.000000D+00 E= 8.815446D-01
MO Center= -8.5D-02, -2.2D-02, 4.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.237188 2 C s 6 -2.825590 1 S s
46 -2.160301 2 C px 84 -1.904328 3 Cl s
22 -1.534737 1 S s 119 -1.527809 4 Cl s
51 -1.279895 2 C py 16 -0.826175 1 S px
117 0.822636 4 Cl py 47 -0.814804 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913647D-01
MO Center= -3.6D-01, 9.0D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.686176 2 C s 84 -6.000719 3 Cl s
119 -5.981426 4 Cl s 22 -2.569435 1 S s
51 -2.497750 2 C py 47 -2.045490 2 C py
6 -1.927292 1 S s 87 -1.346211 3 Cl pz
122 1.075801 4 Cl pz 85 0.998752 3 Cl px
Vector 75 Occ=0.000000D+00 E= 8.981211D-01
MO Center= 5.7D-01, 1.4D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.761746 3 Cl s 119 -1.471337 4 Cl s
48 0.946220 2 C pz 81 -0.684542 3 Cl px
116 0.666388 4 Cl px 117 -0.561227 4 Cl py
122 0.532977 4 Cl pz 87 0.518465 3 Cl pz
96 0.520854 3 Cl d 1 82 0.475141 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.588730D-01
MO Center= -3.1D-01, -2.7D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.385843 4 Cl s 50 -1.479944 2 C px
24 -1.275220 1 S py 45 -1.112687 2 C s
20 1.086202 1 S py 49 -1.064699 2 C s
46 0.979091 2 C px 134 0.974074 5 H s
103 -0.952659 4 Cl s 84 0.900967 3 Cl s
Vector 77 Occ=0.000000D+00 E= 9.666575D-01
MO Center= -9.0D-02, 4.3D-01, -4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.411784 3 Cl s 52 2.008637 2 C pz
48 -1.703273 2 C pz 49 -1.522939 2 C s
68 -1.361241 3 Cl s 119 -0.943869 4 Cl s
103 0.833443 4 Cl s 47 0.782088 2 C py
50 -0.765204 2 C px 21 0.711937 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.795425D-01
MO Center= -5.8D-01, 5.4D-04, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.768448 2 C s 119 -3.005962 4 Cl s
6 -2.873228 1 S s 84 -2.655958 3 Cl s
22 1.890400 1 S s 46 -1.735511 2 C px
50 1.603136 2 C px 134 1.280614 5 H s
45 1.218725 2 C s 51 -1.223063 2 C py
Vector 79 Occ=0.000000D+00 E= 1.044391D+00
MO Center= -1.5D+00, -8.9D-02, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.215694 2 C s 6 -4.716777 1 S s
84 -4.053659 3 Cl s 119 -3.500452 4 Cl s
22 -3.335704 1 S s 51 -2.887426 2 C py
5 1.984895 1 S s 19 -1.751338 1 S px
52 -1.169159 2 C pz 85 0.792641 3 Cl px
Vector 80 Occ=0.000000D+00 E= 1.062524D+00
MO Center= -1.1D+00, -7.4D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.835591 2 C s 119 -2.201585 4 Cl s
142 1.109816 5 H pz 51 -1.007921 2 C py
48 -0.901107 2 C pz 52 0.809439 2 C pz
6 -0.803088 1 S s 22 -0.779424 1 S s
118 0.566755 4 Cl pz 32 0.543169 1 S d -1
Vector 81 Occ=0.000000D+00 E= 1.110257D+00
MO Center= -9.1D-01, -5.3D-01, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.512241 2 C s 84 -5.012792 3 Cl s
119 -4.475117 4 Cl s 51 -2.295965 2 C py
50 1.808818 2 C px 87 -1.299998 3 Cl pz
6 -1.215783 1 S s 46 -1.157418 2 C px
140 -1.075958 5 H px 135 -1.036922 5 H s
Vector 82 Occ=0.000000D+00 E= 1.188702D+00
MO Center= -3.6D-01, 2.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.791405 2 C s 22 -6.699274 1 S s
45 -4.994833 2 C s 51 -2.751665 2 C py
6 2.618993 1 S s 23 -2.526179 1 S px
84 -2.500588 3 Cl s 119 -2.264120 4 Cl s
41 2.014214 2 C s 19 1.298493 1 S px
Vector 83 Occ=0.000000D+00 E= 1.266199D+00
MO Center= -7.0D-02, 2.6D-01, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.334717 2 C s 22 -2.517648 1 S s
84 -2.236084 3 Cl s 119 -1.589666 4 Cl s
51 -1.396061 2 C py 47 -1.376487 2 C py
103 -0.900186 4 Cl s 62 -0.763407 2 C d 2
23 -0.702271 1 S px 102 0.653589 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.303993D+00
MO Center= 3.6D-01, 3.4D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.068677 4 Cl s 84 -2.220798 3 Cl s
68 1.881911 3 Cl s 103 -1.796589 4 Cl s
67 -1.602844 3 Cl s 102 1.503678 4 Cl s
49 -1.429240 2 C s 52 -1.003764 2 C pz
87 -0.905944 3 Cl pz 122 -0.895325 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.315933D+00
MO Center= -1.6D-01, 3.3D-01, -8.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.919334 3 Cl s 102 -0.883294 4 Cl s
48 0.816547 2 C pz 103 0.808276 4 Cl s
59 -0.790123 2 C d -1 67 0.694016 3 Cl s
61 0.647783 2 C d 1 119 -0.579213 4 Cl s
49 -0.572352 2 C s 68 -0.573733 3 Cl s
Vector 86 Occ=0.000000D+00 E= 1.321980D+00
MO Center= -1.9D-04, 3.9D-01, -5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.968118 2 C s 62 0.811511 2 C d 2
60 -0.737922 2 C d 0 68 0.604455 3 Cl s
58 -0.599957 2 C d -2 45 -0.522416 2 C s
103 0.523383 4 Cl s 116 -0.491404 4 Cl px
67 -0.485824 3 Cl s 81 -0.475250 3 Cl px
Vector 87 Occ=0.000000D+00 E= 1.446151D+00
MO Center= 8.6D-02, 2.6D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.035470 2 C s 6 -4.006315 1 S s
68 -2.433764 3 Cl s 103 -2.247191 4 Cl s
47 -1.973444 2 C py 49 1.749702 2 C s
16 -1.706105 1 S px 41 -1.642078 2 C s
46 -1.392597 2 C px 67 1.376400 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.508556D+00
MO Center= -6.8D-01, -1.6D-01, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.029825 2 C s 46 -3.351095 2 C px
17 -2.571238 1 S py 84 -2.522822 3 Cl s
68 2.090262 3 Cl s 119 -2.037706 4 Cl s
135 -1.882976 5 H s 141 -1.883511 5 H py
134 -1.821573 5 H s 20 -1.517878 1 S py
Vector 89 Occ=0.000000D+00 E= 1.529382D+00
MO Center= 1.0D-01, 4.3D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.762931 4 Cl s 48 3.543223 2 C pz
68 2.837014 3 Cl s 119 1.754052 4 Cl s
52 -1.473861 2 C pz 61 -1.474933 2 C d 1
102 1.297090 4 Cl s 47 -1.248241 2 C py
84 -1.222963 3 Cl s 59 -1.108342 2 C d -1
Vector 90 Occ=0.000000D+00 E= 1.546572D+00
MO Center= -5.4D-01, -3.8D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.004476 2 C s 6 3.077918 1 S s
22 -2.965879 1 S s 68 -2.896753 3 Cl s
46 2.655821 2 C px 103 -2.274623 4 Cl s
135 -2.168933 5 H s 45 2.036192 2 C s
141 -1.875707 5 H py 134 -1.573861 5 H s
Vector 91 Occ=0.000000D+00 E= 1.919363D+00
MO Center= -1.7D+00, -1.1D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.077337 1 S pz 15 -1.752216 1 S pz
21 -1.304248 1 S pz 48 -0.686843 2 C pz
25 0.669756 1 S pz 17 -0.544768 1 S py
14 0.463301 1 S py 12 0.399593 1 S pz
68 -0.357862 3 Cl s 103 0.346095 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978497D+00
MO Center= -1.8D+00, -1.8D-02, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.578389 2 C s 17 2.484846 1 S py
6 -2.146725 1 S s 84 -2.055052 3 Cl s
119 -1.946382 4 Cl s 16 -1.874363 1 S px
134 1.546334 5 H s 14 -1.480769 1 S py
20 -1.395287 1 S py 13 1.157037 1 S px
Vector 93 Occ=0.000000D+00 E= 2.125064D+00
MO Center= -1.7D+00, -8.6D-02, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.722206 1 S s 16 2.620875 1 S px
45 -2.456309 2 C s 17 2.327472 1 S py
6 2.095023 1 S s 46 1.554480 2 C px
13 -1.472077 1 S px 49 1.202865 2 C s
14 -1.103906 1 S py 50 -1.071195 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402955D+00
MO Center= -1.5D+00, -8.8D-02, -2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.918939 1 S d -1 84 0.775100 3 Cl s
32 -0.738556 1 S d -1 49 -0.639659 2 C s
29 0.536146 1 S d 1 52 0.464789 2 C pz
6 -0.409803 1 S s 34 -0.403481 1 S d 1
134 0.309372 5 H s 76 0.270473 3 Cl py
Vector 95 Occ=0.000000D+00 E= 2.408014D+00
MO Center= -1.5D+00, -7.3D-02, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.836937 2 C s 6 1.032938 1 S s
119 -0.922379 4 Cl s 28 0.873406 1 S d 0
134 -0.823246 5 H s 33 -0.782339 1 S d 0
51 -0.605865 2 C py 84 -0.563033 3 Cl s
135 -0.547143 5 H s 35 -0.537800 1 S d 2
Vector 96 Occ=0.000000D+00 E= 2.430452D+00
MO Center= -1.2D+00, -6.5D-02, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.761783 1 S d 1 34 -0.604005 1 S d 1
75 0.521494 3 Cl px 27 -0.505267 1 S d -1
78 -0.500352 3 Cl px 110 -0.436301 4 Cl px
32 0.412462 1 S d -1 113 0.412831 4 Cl px
48 -0.355689 2 C pz 81 0.336006 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470538D+00
MO Center= 7.4D-01, 8.0D-02, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.261596 3 Cl py 76 1.185920 3 Cl py
115 1.133633 4 Cl pz 112 -1.058364 4 Cl pz
82 0.798122 3 Cl py 118 -0.747484 4 Cl pz
114 0.699817 4 Cl py 111 -0.663115 4 Cl py
113 -0.606674 4 Cl px 78 0.591385 3 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482315D+00
MO Center= 6.5D-01, 1.2D-02, -7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.128900 4 Cl py 111 1.058070 4 Cl py
79 -0.989296 3 Cl py 76 0.927039 3 Cl py
49 -0.904659 2 C s 113 -0.881318 4 Cl px
110 0.822564 4 Cl px 78 -0.799992 3 Cl px
75 0.742580 3 Cl px 117 0.678964 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501743D+00
MO Center= -1.1D+00, -1.2D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.881429 1 S d 2 30 -0.785182 1 S d 2
45 -0.665721 2 C s 16 0.540832 1 S px
47 0.532435 2 C py 134 0.524543 5 H s
49 0.499577 2 C s 26 0.482985 1 S d -2
6 0.435541 1 S s 135 -0.424956 5 H s
Vector 100 Occ=0.000000D+00 E= 2.506304D+00
MO Center= 6.0D-01, 7.8D-02, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.238436 4 Cl py 80 1.207203 3 Cl pz
111 1.101380 4 Cl py 77 -1.064991 3 Cl pz
79 0.710933 3 Cl py 117 0.667038 4 Cl py
83 -0.647355 3 Cl pz 76 -0.639504 3 Cl py
115 0.527954 4 Cl pz 78 0.495320 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.519504D+00
MO Center= 4.8D-01, -5.1D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.997222 2 C s 22 -1.054518 1 S s
113 -1.050900 4 Cl px 78 -1.039459 3 Cl px
110 0.951929 4 Cl px 75 0.941949 3 Cl px
79 0.878802 3 Cl py 76 -0.810956 3 Cl py
119 -0.709111 4 Cl s 84 -0.698041 3 Cl s
Vector 102 Occ=0.000000D+00 E= 2.570347D+00
MO Center= 2.9D-02, -4.9D-02, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.453429 2 C s 134 1.331727 5 H s
17 1.088360 1 S py 46 0.885053 2 C px
80 -0.797964 3 Cl pz 115 0.731465 4 Cl pz
45 -0.722532 2 C s 77 0.685835 3 Cl pz
31 0.671187 1 S d -2 112 -0.635526 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599503D+00
MO Center= 6.7D-01, -8.9D-03, -6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.998300 3 Cl s 113 1.000975 4 Cl px
78 -0.987231 3 Cl px 48 0.954988 2 C pz
52 -0.939876 2 C pz 119 0.838821 4 Cl s
80 0.788690 3 Cl pz 110 -0.789443 4 Cl px
75 0.775891 3 Cl px 115 0.728849 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.607144D+00
MO Center= 9.3D-02, 5.2D-02, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.350575 2 C s 119 -1.513003 4 Cl s
84 -1.330926 3 Cl s 50 0.958490 2 C px
134 -0.919059 5 H s 17 -0.912517 1 S py
46 -0.859497 2 C px 31 -0.820071 1 S d -2
51 -0.724004 2 C py 45 0.699394 2 C s
Vector 105 Occ=0.000000D+00 E= 2.617897D+00
MO Center= 4.3D-01, 7.7D-02, -5.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.488157 2 C s 22 1.371698 1 S s
80 -0.712754 3 Cl pz 114 -0.610710 4 Cl py
77 0.590324 3 Cl pz 92 0.533957 3 Cl d 2
111 0.520002 4 Cl py 135 -0.486178 5 H s
31 -0.465342 1 S d -2 91 -0.415216 3 Cl d 1
Vector 106 Occ=0.000000D+00 E= 2.620462D+00
MO Center= 6.7D-01, 1.2D-01, -7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.545303 3 Cl d 2 78 0.519158 3 Cl px
113 -0.451501 4 Cl px 127 -0.444325 4 Cl d 2
75 -0.428798 3 Cl px 126 -0.392353 4 Cl d 1
124 0.389951 4 Cl d -1 110 0.372716 4 Cl px
97 -0.369925 3 Cl d 2 48 -0.357898 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.632600D+00
MO Center= 5.8D-01, 1.1D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.813173 2 C pz 113 0.655434 4 Cl px
78 -0.638560 3 Cl px 110 -0.510224 4 Cl px
75 0.495952 3 Cl px 124 0.438546 4 Cl d -1
89 0.425915 3 Cl d -1 123 -0.412836 4 Cl d -2
88 0.390829 3 Cl d -2 68 0.379206 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.698153D+00
MO Center= 8.0D-02, 9.7D-02, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.524058 2 C s 49 -1.494549 2 C s
17 -1.369581 1 S py 134 -1.254378 5 H s
84 1.108043 3 Cl s 46 -1.012605 2 C px
16 -0.980012 1 S px 119 0.979925 4 Cl s
6 -0.972333 1 S s 31 -0.818832 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.716456D+00
MO Center= 5.7D-01, 7.0D-02, -9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.560623 4 Cl d 2 48 -0.502148 2 C pz
89 0.487381 3 Cl d -1 84 0.449235 3 Cl s
132 -0.429075 4 Cl d 2 94 -0.384377 3 Cl d -1
29 0.358257 1 S d 1 126 -0.355829 4 Cl d 1
34 -0.341534 1 S d 1 119 -0.340792 4 Cl s
Vector 110 Occ=0.000000D+00 E= 2.742898D+00
MO Center= 4.1D-01, 8.3D-03, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.939905 2 C s 6 -1.846882 1 S s
22 -1.789551 1 S s 84 -1.491517 3 Cl s
119 -1.448844 4 Cl s 47 -1.149561 2 C py
51 -1.015574 2 C py 45 1.000357 2 C s
16 -0.922197 1 S px 134 0.741116 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753716D+00
MO Center= 6.2D-01, 7.7D-02, -9.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.337779 2 C s 84 -2.354534 3 Cl s
119 -2.270667 4 Cl s 46 -1.277123 2 C px
6 -1.213394 1 S s 51 -1.069333 2 C py
50 1.008634 2 C px 134 0.901264 5 H s
135 -0.802859 5 H s 20 -0.673833 1 S py
Vector 112 Occ=0.000000D+00 E= 2.789257D+00
MO Center= 6.4D-01, 1.6D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.195417 2 C pz 68 0.612506 3 Cl s
103 -0.609148 4 Cl s 52 -0.603510 2 C pz
125 -0.597407 4 Cl d 0 119 0.536873 4 Cl s
115 0.510229 4 Cl pz 130 0.491438 4 Cl d 0
80 0.469563 3 Cl pz 90 0.427679 3 Cl d 0
Vector 113 Occ=0.000000D+00 E= 2.807478D+00
MO Center= 6.1D-01, 1.8D-01, -9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.254412 2 C pz 103 -0.890816 4 Cl s
68 0.839153 3 Cl s 83 0.652256 3 Cl pz
84 0.646295 3 Cl s 90 -0.543388 3 Cl d 0
119 -0.523284 4 Cl s 95 0.512537 3 Cl d 0
124 -0.510067 4 Cl d -1 118 0.501478 4 Cl pz
Vector 114 Occ=0.000000D+00 E= 2.859904D+00
MO Center= -6.1D-01, -4.4D-01, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.420218 5 H s 6 -2.092803 1 S s
49 1.942551 2 C s 45 1.863500 2 C s
133 -1.145562 5 H s 135 -1.076068 5 H s
84 -1.070299 3 Cl s 119 -1.017596 4 Cl s
47 -0.827955 2 C py 16 -0.784632 1 S px
Vector 115 Occ=0.000000D+00 E= 2.943358D+00
MO Center= -2.3D-01, -2.6D-02, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.629388 2 C s 134 -2.521315 5 H s
45 2.338427 2 C s 17 -1.539447 1 S py
68 -1.378324 3 Cl s 103 -1.358380 4 Cl s
47 -1.220007 2 C py 22 -1.133024 1 S s
141 -0.947181 5 H py 133 0.872940 5 H s
Vector 116 Occ=0.000000D+00 E= 3.187660D+00
MO Center= -1.8D-01, 5.2D-01, -3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.873516 2 C s 45 3.675604 2 C s
6 -1.671376 1 S s 22 1.666177 1 S s
43 -1.586772 2 C py 16 -1.412946 1 S px
39 1.074168 2 C py 84 1.074665 3 Cl s
119 0.988017 4 Cl s 68 -0.879278 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.372903D+00
MO Center= -8.8D-02, 4.9D-01, 4.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.798444 2 C px 103 -1.375533 4 Cl s
38 -1.157668 2 C px 6 1.062760 1 S s
68 -0.972689 3 Cl s 115 0.886345 4 Cl pz
45 0.881693 2 C s 16 0.874415 1 S px
80 -0.847067 3 Cl pz 46 0.815861 2 C px
Vector 118 Occ=0.000000D+00 E= 3.382957D+00
MO Center= 2.0D-02, 5.6D-01, -8.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.735011 3 Cl s 44 1.619265 2 C pz
103 -1.372857 4 Cl s 80 1.279975 3 Cl pz
40 -1.087029 2 C pz 61 -1.088186 2 C d 1
48 0.970548 2 C pz 78 -0.913702 3 Cl px
113 0.781054 4 Cl px 114 -0.723459 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.587188D+00
MO Center= -1.9D-01, 5.3D-01, -1.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.972202 2 C s 57 -1.025800 2 C d 2
45 -0.783577 2 C s 62 0.745353 2 C d 2
84 -0.723698 3 Cl s 119 -0.714458 4 Cl s
22 -0.674471 1 S s 51 -0.527738 2 C py
47 0.444693 2 C py 103 0.413271 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.641092D+00
MO Center= -1.7D-01, 6.3D-01, 3.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.934678 2 C d 0 49 -0.678756 2 C s
103 -0.646877 4 Cl s 46 0.625409 2 C px
60 -0.591426 2 C d 0 58 -0.577766 2 C d -2
115 0.553805 4 Cl pz 119 0.534681 4 Cl s
17 0.478790 1 S py 42 0.450204 2 C px
Vector 121 Occ=0.000000D+00 E= 3.645380D+00
MO Center= -1.4D-01, 6.7D-01, -9.1D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.911598 2 C pz 68 0.916102 3 Cl s
59 -0.819108 2 C d -1 54 0.774576 2 C d -1
103 -0.675531 4 Cl s 56 -0.660250 2 C d 1
80 0.566154 3 Cl pz 78 -0.505435 3 Cl px
113 0.471556 4 Cl px 84 -0.420228 3 Cl s
Vector 122 Occ=0.000000D+00 E= 3.727433D+00
MO Center= -1.7D-01, 6.3D-01, 1.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.704550 2 C px 6 1.599536 1 S s
58 -1.160049 2 C d -2 53 1.035648 2 C d -2
22 -0.844563 1 S s 16 0.767203 1 S px
68 -0.761047 3 Cl s 84 0.726088 3 Cl s
49 -0.701912 2 C s 103 -0.701107 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.742202D+00
MO Center= -1.7D-01, 6.4D-01, 4.6D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.067697 2 C pz 56 0.797691 2 C d 1
61 -0.699636 2 C d 1 103 -0.673626 4 Cl s
54 0.658002 2 C d -1 68 0.621061 3 Cl s
59 -0.602468 2 C d -1 55 0.435391 2 C d 0
60 -0.385403 2 C d 0 47 -0.366850 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937867D+00
MO Center= -1.4D+00, -1.4D+00, -5.9D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.203298 5 H pz 119 0.796476 4 Cl s
142 -0.794794 5 H pz 49 -0.458209 2 C s
84 -0.443304 3 Cl s 138 -0.334416 5 H py
52 -0.310209 2 C pz 21 0.247284 1 S pz
51 0.226124 2 C py 141 0.225002 5 H py
Vector 125 Occ=0.000000D+00 E= 3.998308D+00
MO Center= -1.4D+00, -1.4D+00, -5.8D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.619351 2 C s 6 -1.604716 1 S s
137 1.090093 5 H px 84 -1.065630 3 Cl s
119 -1.015713 4 Cl s 140 -0.827588 5 H px
141 0.733764 5 H py 135 0.678381 5 H s
138 -0.607012 5 H py 51 -0.584350 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087865D+00
MO Center= -1.3D+00, -1.3D+00, -5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.874493 2 C s 84 -1.897457 3 Cl s
119 -1.729825 4 Cl s 22 -1.316564 1 S s
135 -1.239990 5 H s 141 -1.166839 5 H py
51 -1.106575 2 C py 138 1.085899 5 H py
137 0.577596 5 H px 47 -0.539747 2 C py
Vector 127 Occ=0.000000D+00 E= 8.271687D+00
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.017913 1 S s 49 -2.844585 2 C s
3 -2.562756 1 S s 5 -1.890160 1 S s
84 1.079765 3 Cl s 119 1.056477 4 Cl s
6 0.963776 1 S s 51 0.719392 2 C py
2 0.456613 1 S s 134 0.337434 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012347D+01
MO Center= 7.9D-01, -3.9D-01, 1.2D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.172378 4 Cl s 100 -2.671626 4 Cl s
102 -2.035808 4 Cl s 103 1.749930 4 Cl s
49 -1.308868 2 C s 22 1.023340 1 S s
84 0.861376 3 Cl s 119 -0.859871 4 Cl s
52 0.545770 2 C pz 45 -0.527725 2 C s
Vector 129 Occ=0.000000D+00 E= 1.012624D+01
MO Center= 7.9D-01, 5.5D-01, -1.6D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.173811 3 Cl s 65 -2.671973 3 Cl s
67 -2.043866 3 Cl s 68 1.782598 3 Cl s
49 -1.546403 2 C s 22 1.244561 1 S s
119 0.735592 4 Cl s 84 -0.729940 3 Cl s
45 -0.624134 2 C s 51 0.561746 2 C py
Vector 130 Occ=0.000000D+00 E= 1.769745D+01
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.330560 1 S pz 9 -1.170721 1 S pz
15 -0.925182 1 S pz 18 0.603689 1 S pz
11 -0.359135 1 S py 21 -0.348830 1 S pz
8 0.315983 1 S py 14 0.249683 1 S py
25 0.184926 1 S pz 17 -0.161921 1 S py
Vector 131 Occ=0.000000D+00 E= 1.778523D+01
MO Center= -1.7D+00, -1.3D-01, -2.4D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.451889 2 C s 11 1.101915 1 S py
8 -0.963956 1 S py 10 -0.796121 1 S px
14 -0.800094 1 S py 17 0.700410 1 S py
7 0.696150 1 S px 84 -0.585023 3 Cl s
13 0.578355 1 S px 119 -0.559305 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794449D+01
MO Center= -1.7D+00, -1.3D-01, -2.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.153947 1 S px 7 -0.996706 1 S px
16 0.939242 1 S px 13 -0.916627 1 S px
45 -0.911227 2 C s 11 0.773910 1 S py
6 0.748161 1 S s 17 0.720530 1 S py
22 -0.697232 1 S s 8 -0.668497 1 S py
Vector 133 Occ=0.000000D+00 E= 2.366001D+01
MO Center= -1.9D-01, 6.7D-01, 2.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182510 2 C s 36 2.026325 2 C s
49 1.939810 2 C s 45 -0.843620 2 C s
22 -0.817727 1 S s 41 0.585603 2 C s
84 -0.545670 3 Cl s 119 -0.537716 4 Cl s
51 -0.404425 2 C py 23 -0.279122 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612725D+01
MO Center= 7.9D-01, 9.2D-02, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.192734 3 Cl py 70 2.170184 3 Cl py
109 -1.890979 4 Cl pz 106 -1.871355 4 Cl pz
76 -1.539388 3 Cl py 112 1.325529 4 Cl pz
108 -1.210734 4 Cl py 105 -1.198410 4 Cl py
107 0.863624 4 Cl px 104 0.854780 4 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619573D+01
MO Center= 7.9D-01, 1.4D-01, -3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.283914 3 Cl py 70 2.261896 3 Cl py
108 1.984854 4 Cl py 105 1.965751 4 Cl py
76 -1.611765 3 Cl py 111 -1.401127 4 Cl py
72 0.948234 3 Cl px 69 0.939030 3 Cl px
109 0.916331 4 Cl pz 106 0.907422 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621475D+01
MO Center= 7.9D-01, 1.1D-02, 3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.985720 4 Cl py 105 1.966948 4 Cl py
107 1.666547 4 Cl px 104 1.650750 4 Cl px
72 -1.551335 3 Cl px 69 -1.536645 3 Cl px
111 -1.403647 4 Cl py 74 -1.357017 3 Cl pz
71 -1.344080 3 Cl pz 110 -1.178178 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.625301D+01
MO Center= 7.9D-01, 7.7D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.100546 4 Cl px 104 2.081391 4 Cl px
72 2.056154 3 Cl px 69 2.037402 3 Cl px
110 -1.488302 4 Cl px 75 -1.456786 3 Cl px
109 -1.251074 4 Cl pz 106 -1.239912 4 Cl pz
73 -0.977422 3 Cl py 70 -0.968586 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.702206D+01
MO Center= 7.8D-01, 7.3D-02, -9.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.797756 3 Cl pz 74 1.800879 3 Cl pz
104 1.665816 4 Cl px 107 1.668869 4 Cl px
69 -1.630378 3 Cl px 72 -1.633337 3 Cl px
106 1.532171 4 Cl pz 109 1.534986 4 Cl pz
77 -1.365136 3 Cl pz 110 -1.261740 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.728319D+01
MO Center= 7.8D-01, 1.2D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.309661 3 Cl pz 74 2.308898 3 Cl pz
106 -1.933293 4 Cl pz 109 -1.932735 4 Cl pz
77 -1.772906 3 Cl pz 112 1.482656 4 Cl pz
80 1.207237 3 Cl pz 45 -1.126518 2 C s
105 1.106218 4 Cl py 108 1.105802 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895740D+02
MO Center= -1.7D+00, -1.4D-01, -2.4D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880701 1 S s 1 -1.538803 1 S s
3 -1.365560 1 S s 4 0.912092 1 S s
49 -0.640605 2 C s 5 -0.416200 1 S s
84 0.252003 3 Cl s 119 0.245657 4 Cl s
6 0.223209 1 S s 51 0.162826 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162254D+02
MO Center= 7.9D-01, -7.4D-02, 2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.564045 4 Cl s 98 -1.257793 4 Cl s
100 -1.185772 4 Cl s 64 -1.110251 3 Cl s
63 0.892856 3 Cl s 65 0.841697 3 Cl s
101 0.809432 4 Cl s 66 -0.574405 3 Cl s
102 -0.377830 4 Cl s 103 0.307903 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162345D+02
MO Center= 7.9D-01, 2.4D-01, -6.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.564133 3 Cl s 63 -1.257812 3 Cl s
65 -1.186307 3 Cl s 99 1.110317 4 Cl s
98 -0.892870 4 Cl s 100 -0.842150 4 Cl s
66 0.810793 3 Cl s 101 0.575743 4 Cl s
49 -0.449946 2 C s 67 -0.386804 3 Cl s
center of mass
--------------
x = -0.07261051 y = 0.13120679 z = -0.32490607
moments of inertia (a.u.)
------------------
566.741845608197 -46.442451935467 -13.290365755758
-46.442451935467 996.166525696633 153.424467901346
-13.290365755758 153.424467901346 596.685975045890
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.012546 3.503634 3.503634 -6.994722
1 0 1 0 -0.735189 -3.402427 -3.402427 6.069665
1 0 0 1 0.132596 9.523036 9.523036 -18.913475
2 2 0 0 -42.068985 -150.233249 -150.233249 258.397513
2 1 1 0 0.461333 -12.768187 -12.768187 25.997707
2 1 0 1 0.131051 -4.919143 -4.919143 9.969337
2 0 2 0 -38.903874 -42.213830 -42.213830 45.523785
2 0 1 1 1.499007 38.451655 38.451655 -75.404304
2 0 0 2 -42.431104 -141.954793 -141.954793 241.478481
Line search:
step= 1.00 grad=-5.2D-04 hess= 5.0D-04 energy= -1357.286701 mode=downhill
new step= 0.52 predicted energy= -1357.286815
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 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.75951813 -0.14492518 -0.21851637
2 C 6.0000 -0.18865664 0.68513341 0.03368887
3 Cl 17.0000 0.78194572 0.52390423 -1.55853263
4 Cl 17.0000 0.79274688 -0.37654307 1.22459346
5 H 1.0000 -1.40677959 -1.38970290 -0.61920753
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 249.4021036704
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.4100602163 5.4942542756 -18.1230433739
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 655.5
Time prior to 1st pass: 655.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2863382426 -1.61D+03 8.15D-04 2.04D-03 656.9
d= 0,ls=0.0,diis 2 -1357.2867805310 -4.42D-04 2.84D-04 1.43D-04 658.3
d= 0,ls=0.0,diis 3 -1357.2867975004 -1.70D-05 8.02D-05 1.50D-04 659.7
d= 0,ls=0.0,diis 4 -1357.2868177781 -2.03D-05 4.41D-05 8.93D-06 661.2
d= 0,ls=0.0,diis 5 -1357.2868195822 -1.80D-06 2.07D-05 6.76D-07 662.6
d= 0,ls=0.0,diis 6 -1357.2868197861 -2.04D-07 1.02D-05 3.17D-08 664.0
d= 0,ls=0.0,diis 7 -1357.2868198024 -1.64D-08 4.51D-06 7.85D-09 665.3
Total DFT energy = -1357.286819802422
One electron energy = -2381.467013603239
Coulomb energy = 862.851031751918
Exchange-Corr. energy = -88.072941621542
Nuclear repulsion energy = 249.402103670441
Numeric. integr. density = 58.000002476953
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024810D+02
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024806D+02
MO Center= 7.9D-01, -3.8D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972622D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045029D+01
MO Center= -1.9D-01, 6.8D-01, 3.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564186 2 C s 37 0.464336 2 C s
49 0.029727 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622848D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616069 3 Cl s 65 0.496320 3 Cl s
64 -0.327285 3 Cl s 63 -0.121978 3 Cl s
67 0.050296 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622458D+00
MO Center= 7.9D-01, -3.8D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616071 4 Cl s 100 0.496319 4 Cl s
99 -0.327285 4 Cl s 98 -0.121978 4 Cl s
102 0.050296 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.091846D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598021 1 S s 3 0.515966 1 S s
2 -0.320413 1 S s 1 -0.119722 1 S s
5 0.046429 1 S s 49 0.037676 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347212D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060224 3 Cl pz 69 -0.632621 3 Cl px
74 0.287401 3 Cl pz 72 -0.171489 3 Cl px
70 0.094534 3 Cl py 77 0.039579 3 Cl pz
73 0.025623 3 Cl py
Vector 9 Occ=2.000000D+00 E=-7.346816D+00
MO Center= 7.9D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.799721 4 Cl pz 105 -0.697471 4 Cl py
104 0.638122 4 Cl px 109 0.216786 4 Cl pz
108 -0.189065 4 Cl py 107 0.172980 4 Cl px
112 0.029842 4 Cl pz 111 -0.026057 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341697D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.913616 3 Cl px 71 0.597408 3 Cl pz
70 -0.586155 3 Cl py 72 0.247558 3 Cl px
74 0.161878 3 Cl pz 73 -0.158827 3 Cl py
75 0.033009 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341568D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.087490 3 Cl py 69 0.547514 3 Cl px
73 0.294668 3 Cl py 71 0.229717 3 Cl pz
72 0.148358 3 Cl px 74 0.062242 3 Cl pz
76 0.039295 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341306D+00
MO Center= 7.9D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.893816 4 Cl px 106 -0.844705 4 Cl pz
107 0.242193 4 Cl px 109 -0.228886 4 Cl pz
105 -0.150778 4 Cl py 108 -0.040854 4 Cl py
110 0.032294 4 Cl px 112 -0.030522 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341179D+00
MO Center= 7.9D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.012590 4 Cl py 104 0.573203 4 Cl px
106 0.425764 4 Cl pz 108 0.274372 4 Cl py
107 0.155319 4 Cl px 109 0.115368 4 Cl pz
111 0.036600 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013534D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.644731 1 S py 8 0.344810 1 S py
10 0.212063 1 S px 12 0.203678 1 S pz
7 0.113451 1 S px 9 0.108930 1 S pz
14 0.051074 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010495D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676181 1 S px 7 0.361976 1 S px
11 -0.200342 1 S py 8 -0.107214 1 S py
12 -0.070372 1 S pz 13 0.052674 1 S px
9 -0.037660 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007250D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675469 1 S pz 9 0.361896 1 S pz
11 -0.215510 1 S py 8 -0.115463 1 S py
15 0.050580 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.835694D-01
MO Center= 3.1D-01, 1.6D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342728 3 Cl s 102 0.341175 4 Cl s
68 0.314488 3 Cl s 103 0.313017 4 Cl s
49 -0.297885 2 C s 41 0.238340 2 C s
66 -0.233171 3 Cl s 101 -0.232131 4 Cl s
5 0.175533 1 S s 22 0.133252 1 S s
Vector 18 Occ=2.000000D+00 E=-7.119964D-01
MO Center= 7.1D-01, 1.1D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441698 3 Cl s 102 -0.441045 4 Cl s
68 0.402264 3 Cl s 103 -0.401630 4 Cl s
66 -0.295811 3 Cl s 101 0.295401 4 Cl s
65 -0.147078 3 Cl s 100 0.146874 4 Cl s
64 0.074707 3 Cl s 99 -0.074605 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.555459D-01
MO Center= -1.0D+00, -1.5D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543482 1 S s 6 0.344458 1 S s
4 -0.311637 1 S s 102 -0.206983 4 Cl s
67 -0.202575 3 Cl s 103 -0.195939 4 Cl s
68 -0.191652 3 Cl s 3 -0.168684 1 S s
101 0.137663 4 Cl s 66 0.134703 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.637206D-01
MO Center= -3.3D-01, -1.9D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367714 2 C s 45 0.323935 2 C s
49 -0.237641 2 C s 5 -0.226257 1 S s
68 -0.197324 3 Cl s 103 -0.196637 4 Cl s
67 -0.178042 3 Cl s 102 -0.177501 4 Cl s
6 -0.175521 1 S s 17 0.139424 1 S py
Vector 21 Occ=2.000000D+00 E=-3.265574D-01
MO Center= -6.7D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.294979 1 S py 80 -0.183632 3 Cl pz
134 -0.177024 5 H s 42 -0.172171 2 C px
115 0.169070 4 Cl pz 14 0.160293 1 S py
6 0.133673 1 S s 71 0.119942 3 Cl pz
46 -0.117613 2 C px 133 -0.117838 5 H s
Vector 22 Occ=2.000000D+00 E=-2.934607D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.232677 4 Cl px 78 0.231247 3 Cl px
44 0.204524 2 C pz 80 -0.189931 3 Cl pz
114 0.157487 4 Cl py 48 0.154581 2 C pz
104 0.148897 4 Cl px 69 -0.147940 3 Cl px
18 0.136804 1 S pz 40 0.123733 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.661562D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.303159 2 C s 16 0.267878 1 S px
6 -0.226572 1 S s 114 -0.224412 4 Cl py
79 -0.189647 3 Cl py 22 -0.161642 1 S s
5 -0.160363 1 S s 13 0.143812 1 S px
105 0.141092 4 Cl py 117 -0.132731 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.329258D-01
MO Center= 2.7D-01, 5.6D-02, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.265754 3 Cl py 115 0.253430 4 Cl pz
49 -0.221153 2 C s 82 0.170353 3 Cl py
6 -0.165920 1 S s 70 -0.165198 3 Cl py
78 -0.161731 3 Cl px 113 -0.161415 4 Cl px
106 -0.159792 4 Cl pz 118 0.159549 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.031241D-01
MO Center= 5.5D-01, 3.5D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.343289 4 Cl py 79 -0.301454 3 Cl py
117 0.232708 4 Cl py 82 -0.211854 3 Cl py
105 -0.209879 4 Cl py 70 0.185563 3 Cl py
80 -0.164623 3 Cl pz 78 -0.160036 3 Cl px
111 0.157826 4 Cl py 113 0.157704 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.811413D-01
MO Center= -1.8D-01, 4.5D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.309639 1 S px 113 0.304539 4 Cl px
78 0.302608 3 Cl px 116 0.216961 4 Cl px
81 0.215199 3 Cl px 104 -0.187681 4 Cl px
69 -0.186458 3 Cl px 6 -0.172110 1 S s
13 0.160799 1 S px 19 0.156137 1 S px
Vector 27 Occ=2.000000D+00 E=-1.738846D-01
MO Center= 7.0D-01, 1.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.380155 4 Cl pz 80 0.282523 3 Cl pz
118 0.274334 4 Cl pz 79 -0.252885 3 Cl py
106 -0.231462 4 Cl pz 83 0.200153 3 Cl pz
82 -0.188035 3 Cl py 112 0.174971 4 Cl pz
71 -0.172400 3 Cl pz 78 0.159366 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.282522D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503538 1 S pz 21 0.347958 1 S pz
15 0.242275 1 S pz 113 0.202530 4 Cl px
78 -0.197361 3 Cl px 12 -0.166982 1 S pz
17 -0.160960 1 S py 116 0.156949 4 Cl px
81 -0.152971 3 Cl px 104 -0.123394 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.967630D-02
MO Center= -5.4D-02, 5.3D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388158 2 C s 47 0.306630 2 C py
49 0.278199 2 C s 43 0.266677 2 C py
22 -0.249286 1 S s 41 0.242327 2 C s
114 -0.226924 4 Cl py 79 -0.196365 3 Cl py
117 -0.188181 4 Cl py 39 0.182160 2 C py
Vector 30 Occ=0.000000D+00 E= 1.294532D-01
MO Center= -2.4D+00, -2.0D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.472001 1 S s 136 -3.893961 5 H s
49 -2.360593 2 C s 23 1.803091 1 S px
24 -0.984016 1 S py 51 0.619098 2 C py
19 -0.558068 1 S px 6 -0.476739 1 S s
135 0.419001 5 H s 25 -0.329202 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.614376D-01
MO Center= 1.1D+00, -3.6D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.686129 2 C s 84 -3.672037 3 Cl s
119 -3.624930 4 Cl s 50 2.084787 2 C px
87 -1.709384 3 Cl pz 23 1.457901 1 S px
22 1.407569 1 S s 122 1.411929 4 Cl pz
51 -1.294341 2 C py 85 1.160851 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.637832D-01
MO Center= -1.5D+00, -4.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.744307 2 C s 22 -2.989467 1 S s
23 -2.434237 1 S px 136 -1.827904 5 H s
24 -1.666836 1 S py 51 -1.169881 2 C py
84 -0.913473 3 Cl s 119 -0.915053 4 Cl s
50 -0.729833 2 C px 25 -0.505982 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.707062D-01
MO Center= -2.0D+00, 7.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.492341 2 C s 22 -6.649791 1 S s
119 -3.196429 4 Cl s 84 -2.799321 3 Cl s
51 -2.701422 2 C py 136 1.422785 5 H s
24 -1.232601 1 S py 50 -1.120785 2 C px
19 -0.986406 1 S px 52 -0.720420 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714395D-01
MO Center= 7.8D-01, -1.5D-01, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.683975 3 Cl s 119 -2.213905 4 Cl s
87 1.631973 3 Cl pz 52 1.578525 2 C pz
122 1.294612 4 Cl pz 85 -1.001751 3 Cl px
120 0.938503 4 Cl px 121 -0.902917 4 Cl py
49 -0.862932 2 C s 25 0.679552 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.889467D-01
MO Center= -1.7D+00, -5.4D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.259770 1 S pz 52 -2.041439 2 C pz
84 -1.570585 3 Cl s 119 1.534588 4 Cl s
21 -0.999659 1 S pz 87 -0.807356 3 Cl pz
121 0.726861 4 Cl py 24 -0.712658 1 S py
51 0.644749 2 C py 85 0.545154 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.070753D-01
MO Center= -2.9D-01, 4.4D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.740934 2 C s 22 -6.667499 1 S s
84 -4.336080 3 Cl s 119 -4.314028 4 Cl s
136 3.563602 5 H s 51 -3.498496 2 C py
24 3.305051 1 S py 50 1.454777 2 C px
23 -1.244756 1 S px 87 -1.233970 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.187321D-01
MO Center= 9.1D-01, -1.4D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.856461 2 C s 22 -2.655698 1 S s
84 -1.872492 3 Cl s 119 -1.868785 4 Cl s
51 -1.567277 2 C py 23 -1.358860 1 S px
85 1.229271 3 Cl px 120 1.220455 4 Cl px
45 -0.602705 2 C s 50 -0.569995 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303182D-01
MO Center= 6.4D-01, 2.4D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.392630 3 Cl py 121 -1.205137 4 Cl py
84 -0.716120 3 Cl s 119 0.692841 4 Cl s
122 -0.656761 4 Cl pz 82 -0.632384 3 Cl py
117 0.604787 4 Cl py 52 -0.456550 2 C pz
118 0.223966 4 Cl pz 87 0.192142 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.344813D-01
MO Center= -5.6D-01, -4.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.498909 5 H s 22 -3.855371 1 S s
24 2.419099 1 S py 49 -1.779414 2 C s
121 1.186890 4 Cl py 45 1.070265 2 C s
20 -1.063035 1 S py 50 -1.017663 2 C px
87 1.014995 3 Cl pz 25 0.760438 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.488524D-01
MO Center= 5.4D-01, 3.6D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.001380 2 C s 22 -8.506285 1 S s
51 -5.392897 2 C py 84 -5.000236 3 Cl s
119 -5.003619 4 Cl s 136 2.998931 5 H s
122 2.060030 4 Cl pz 23 -1.919203 1 S px
52 -1.721790 2 C pz 86 1.580538 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.501554D-01
MO Center= -7.8D-02, 3.9D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.445617 2 C pz 119 -1.895490 4 Cl s
84 1.727781 3 Cl s 120 1.379449 4 Cl px
85 -1.371137 3 Cl px 122 -1.292867 4 Cl pz
25 0.988545 1 S pz 87 -0.985743 3 Cl pz
86 0.891030 3 Cl py 51 -0.849029 2 C py
Vector 42 Occ=0.000000D+00 E= 2.572980D-01
MO Center= 7.3D-01, 6.0D-01, -5.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.317964 2 C pz 119 -2.221530 4 Cl s
84 1.860891 3 Cl s 120 -1.237251 4 Cl px
85 1.216724 3 Cl px 25 -1.139789 1 S pz
121 -0.907979 4 Cl py 51 -0.792310 2 C py
116 0.776791 4 Cl px 81 -0.765719 3 Cl px
Vector 43 Occ=0.000000D+00 E= 2.605029D-01
MO Center= -3.1D-01, 1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.547022 2 C s 84 -5.909431 3 Cl s
50 5.759876 2 C px 119 -5.610924 4 Cl s
51 -2.420218 2 C py 24 1.910338 1 S py
136 1.666982 5 H s 22 1.441539 1 S s
87 -1.159558 3 Cl pz 52 -0.996446 2 C pz
Vector 44 Occ=0.000000D+00 E= 2.722800D-01
MO Center= -1.1D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.691160 1 S s 49 -11.367359 2 C s
23 3.487679 1 S px 136 -3.055386 5 H s
50 1.979864 2 C px 51 1.493772 2 C py
6 -1.467306 1 S s 84 1.118366 3 Cl s
119 1.073493 4 Cl s 45 1.028279 2 C s
Vector 45 Occ=0.000000D+00 E= 2.821188D-01
MO Center= -9.1D-01, 2.9D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.794695 2 C s 22 -3.522356 1 S s
135 2.679395 5 H s 23 -1.938465 1 S px
136 -1.877404 5 H s 24 -1.859040 1 S py
20 1.689245 1 S py 84 -1.179259 3 Cl s
119 -1.133620 4 Cl s 121 -1.040229 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.882499D-01
MO Center= -2.7D-02, 4.6D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.292993 2 C pz 119 -3.901710 4 Cl s
84 3.795339 3 Cl s 51 -1.735716 2 C py
121 -1.546120 4 Cl py 86 1.420945 3 Cl py
25 -1.255755 1 S pz 85 -1.225734 3 Cl px
120 1.219630 4 Cl px 48 -1.039476 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.023817D-01
MO Center= -8.4D-01, 1.1D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.699424 2 C s 84 -5.656023 3 Cl s
119 -5.596945 4 Cl s 50 5.097884 2 C px
24 2.748424 1 S py 51 -2.432699 2 C py
87 -1.787782 3 Cl pz 136 1.634973 5 H s
19 -1.613889 1 S px 122 1.392454 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.289168D-01
MO Center= 3.4D-01, 1.2D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.252797 1 S s 84 -5.924291 3 Cl s
119 -5.950545 4 Cl s 50 4.182972 2 C px
23 3.040465 1 S px 87 -1.809909 3 Cl pz
120 1.411293 4 Cl px 85 1.381173 3 Cl px
122 1.298459 4 Cl pz 121 -1.285134 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.399656D-01
MO Center= 5.0D-01, 1.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.545752 4 Cl s 84 7.394502 3 Cl s
52 3.432564 2 C pz 87 2.514168 3 Cl pz
122 1.953726 4 Cl pz 121 -1.629444 4 Cl py
120 1.384994 4 Cl px 85 -1.341394 3 Cl px
51 -1.184082 2 C py 68 -1.002728 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.746831D-01
MO Center= -8.0D-01, 6.4D-01, 1.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.269727 2 C s 84 -13.828430 3 Cl s
119 -13.608843 4 Cl s 22 -10.160848 1 S s
51 -8.474331 2 C py 87 -3.085800 3 Cl pz
52 -2.787867 2 C pz 122 2.709877 4 Cl pz
85 2.171644 3 Cl px 120 2.147157 4 Cl px
Vector 51 Occ=0.000000D+00 E= 4.789468D-01
MO Center= -1.8D+00, -7.9D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.110357 2 C s 22 -4.911850 1 S s
20 -2.397321 1 S py 84 -2.380868 3 Cl s
119 -2.356463 4 Cl s 51 -2.078219 2 C py
23 -1.980567 1 S px 24 1.930707 1 S py
136 1.319133 5 H s 19 1.206630 1 S px
Vector 52 Occ=0.000000D+00 E= 4.961676D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.571965 1 S pz 25 -1.709375 1 S pz
18 -0.900482 1 S pz 20 -0.805611 1 S py
24 0.530112 1 S py 118 0.469848 4 Cl pz
83 0.455197 3 Cl pz 116 0.431812 4 Cl px
81 -0.384061 3 Cl px 17 0.280342 1 S py
Vector 53 Occ=0.000000D+00 E= 4.988681D-01
MO Center= -1.6D+00, -1.8D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.743824 1 S px 49 2.688116 2 C s
22 2.346648 1 S s 84 -1.897340 3 Cl s
119 -1.806677 4 Cl s 50 1.641056 2 C px
23 -1.036327 1 S px 20 1.029752 1 S py
136 -0.916088 5 H s 24 -0.814686 1 S py
Vector 54 Occ=0.000000D+00 E= 5.600047D-01
MO Center= -5.8D-01, -2.4D-03, -8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.026547 2 C s 84 -7.410931 3 Cl s
119 -6.799460 4 Cl s 22 -4.633772 1 S s
51 -4.465104 2 C py 135 -2.446066 5 H s
20 -1.693397 1 S py 52 -1.636295 2 C pz
87 -1.571242 3 Cl pz 50 1.562241 2 C px
Vector 55 Occ=0.000000D+00 E= 5.617370D-01
MO Center= -7.2D-02, -1.3D-01, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.907269 2 C s 119 -2.852118 4 Cl s
83 -1.168101 3 Cl pz 122 1.064387 4 Cl pz
51 -1.038402 2 C py 87 0.885837 3 Cl pz
21 0.825553 1 S pz 48 -0.805379 2 C pz
121 -0.782973 4 Cl py 22 -0.756385 1 S s
Vector 56 Occ=0.000000D+00 E= 5.791668D-01
MO Center= -9.6D-01, -4.5D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.732615 3 Cl s 119 -1.736504 4 Cl s
52 1.653851 2 C pz 117 -0.589116 4 Cl py
51 -0.536244 2 C py 32 -0.450655 1 S d -1
82 0.440945 3 Cl py 83 0.407427 3 Cl pz
120 0.317806 4 Cl px 85 -0.299235 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.891049D-01
MO Center= 6.4D-01, -1.6D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.584006 1 S s 45 -1.413911 2 C s
83 1.150035 3 Cl pz 135 -1.113781 5 H s
118 -0.934145 4 Cl pz 117 0.783402 4 Cl py
19 0.757224 1 S px 116 -0.743761 4 Cl px
81 -0.709126 3 Cl px 120 0.635011 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.064468D-01
MO Center= 4.6D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.326508 3 Cl pz 118 1.253701 4 Cl pz
52 1.115363 2 C pz 119 -1.091046 4 Cl s
84 0.966472 3 Cl s 122 -0.669354 4 Cl pz
87 -0.537258 3 Cl pz 117 -0.479380 4 Cl py
86 0.442977 3 Cl py 80 -0.436464 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.252897D-01
MO Center= -8.6D-01, -3.1D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.585775 2 C s 84 -4.138377 3 Cl s
119 -4.125943 4 Cl s 135 -3.843811 5 H s
20 -3.189607 1 S py 51 -2.618207 2 C py
22 -2.198533 1 S s 136 1.932511 5 H s
24 1.681639 1 S py 87 -1.021075 3 Cl pz
Vector 60 Occ=0.000000D+00 E= 6.427143D-01
MO Center= 3.5D-01, -1.4D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.831433 2 C s 84 -2.692905 3 Cl s
119 -2.677969 4 Cl s 45 1.591356 2 C s
135 -1.509898 5 H s 51 -1.321851 2 C py
117 -1.240133 4 Cl py 83 -1.223878 3 Cl pz
22 1.013566 1 S s 20 -0.856867 1 S py
Vector 61 Occ=0.000000D+00 E= 6.476343D-01
MO Center= 2.3D-01, 1.4D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.437726 2 C s 84 -2.438667 3 Cl s
119 -2.440376 4 Cl s 50 2.162146 2 C px
46 -1.550154 2 C px 51 -1.241005 2 C py
6 -1.190945 1 S s 122 0.955235 4 Cl pz
24 0.938035 1 S py 87 -0.890093 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506642D-01
MO Center= 4.2D-01, -4.6D-02, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.674854 2 C s 135 -2.335669 5 H s
22 -2.024506 1 S s 136 1.988840 5 H s
20 -1.776521 1 S py 84 -1.454581 3 Cl s
119 -1.448494 4 Cl s 51 -1.389025 2 C py
24 1.272193 1 S py 81 -1.037869 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.564520D-01
MO Center= 7.9D-01, 4.6D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.469030 3 Cl px 116 -1.468015 4 Cl px
85 -1.209663 3 Cl px 120 1.172570 4 Cl px
83 0.647743 3 Cl pz 25 0.608085 1 S pz
78 -0.579014 3 Cl px 113 0.581054 4 Cl px
118 0.548527 4 Cl pz 87 -0.533179 3 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.597615D-01
MO Center= 4.7D-01, 1.7D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.025447 2 C s 22 -3.734396 1 S s
119 -2.981219 4 Cl s 84 -2.899011 3 Cl s
51 -2.683962 2 C py 45 -1.454993 2 C s
135 -1.252374 5 H s 136 1.192027 5 H s
82 -1.165385 3 Cl py 122 1.100509 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.626423D-01
MO Center= 7.0D-01, -8.2D-02, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.478390 4 Cl py 82 1.432981 3 Cl py
52 -1.116274 2 C pz 86 -1.100745 3 Cl py
121 1.069747 4 Cl py 84 -0.806869 3 Cl s
48 0.730563 2 C pz 49 0.674754 2 C s
118 -0.671640 4 Cl pz 122 0.643582 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.995034D-01
MO Center= 3.3D-01, 1.8D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.368786 2 C pz 52 -0.710196 2 C pz
83 0.659183 3 Cl pz 118 0.488806 4 Cl pz
93 0.444535 3 Cl d -2 47 -0.436123 2 C py
25 0.419166 1 S pz 117 -0.387088 4 Cl py
84 0.381840 3 Cl s 131 0.361629 4 Cl d 1
Vector 67 Occ=0.000000D+00 E= 7.060845D-01
MO Center= 2.5D-01, 2.0D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.657038 2 C s 22 -4.273538 1 S s
136 1.859567 5 H s 119 -1.777608 4 Cl s
84 -1.765896 3 Cl s 51 -1.146285 2 C py
20 -0.959040 1 S py 6 0.926020 1 S s
24 0.908400 1 S py 23 -0.786799 1 S px
Vector 68 Occ=0.000000D+00 E= 7.446501D-01
MO Center= 6.2D-01, 5.1D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.597579 4 Cl s 48 0.563874 2 C pz
84 0.527539 3 Cl s 117 -0.524775 4 Cl py
97 0.489773 3 Cl d 2 129 0.432549 4 Cl d -1
83 0.395046 3 Cl pz 82 0.363689 3 Cl py
21 0.344873 1 S pz 86 -0.293505 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.569639D-01
MO Center= 1.4D-01, 9.3D-02, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.515177 1 S s 49 3.396051 2 C s
84 -3.066368 3 Cl s 119 -2.990200 4 Cl s
46 1.107017 2 C px 50 1.109136 2 C px
136 -1.031262 5 H s 19 0.989101 1 S px
51 -0.845089 2 C py 6 -0.732796 1 S s
Vector 70 Occ=0.000000D+00 E= 7.708201D-01
MO Center= 2.9D-01, 2.8D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.261115 4 Cl s 84 2.109535 3 Cl s
48 1.767472 2 C pz 118 0.853898 4 Cl pz
83 0.749235 3 Cl pz 116 0.687107 4 Cl px
81 -0.669488 3 Cl px 87 0.592396 3 Cl pz
47 -0.564486 2 C py 44 -0.473810 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.075079D-01
MO Center= -9.9D-01, -3.3D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.282414 2 C s 6 -2.639214 1 S s
84 -2.237932 3 Cl s 119 -2.184485 4 Cl s
22 1.729002 1 S s 50 1.623601 2 C px
46 -1.519475 2 C px 51 -1.338803 2 C py
5 1.052932 1 S s 24 0.727491 1 S py
Vector 72 Occ=0.000000D+00 E= 8.759402D-01
MO Center= -1.0D-01, 1.4D-02, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.904645 1 S pz 83 -0.806158 3 Cl pz
119 0.754019 4 Cl s 81 -0.730995 3 Cl px
25 -0.716791 1 S pz 116 0.699761 4 Cl px
84 -0.664891 3 Cl s 48 -0.659023 2 C pz
85 0.619879 3 Cl px 120 -0.588168 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.811592D-01
MO Center= -8.4D-02, 1.3D-02, -7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.603613 2 C s 6 -2.666105 1 S s
46 -2.249564 2 C px 84 -1.246617 3 Cl s
119 -1.117527 4 Cl s 22 -1.073706 1 S s
51 -1.070802 2 C py 16 -0.774134 1 S px
19 -0.774364 1 S px 20 -0.773162 1 S py
Vector 74 Occ=0.000000D+00 E= 8.912081D-01
MO Center= -3.9D-01, 9.2D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.483907 2 C s 119 -6.331580 4 Cl s
84 -6.236365 3 Cl s 51 -2.730438 2 C py
22 -2.703963 1 S s 6 -2.189551 1 S s
47 -2.171782 2 C py 87 -1.450739 3 Cl pz
122 1.121532 4 Cl pz 120 0.958224 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.973308D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.799044 3 Cl s 119 -1.323720 4 Cl s
48 0.910854 2 C pz 81 -0.720823 3 Cl px
116 0.695675 4 Cl px 49 -0.583052 2 C s
117 -0.554418 4 Cl py 87 0.543155 3 Cl pz
96 0.513222 3 Cl d 1 122 0.514631 4 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.581359D-01
MO Center= -3.0D-01, 4.2D-02, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.264232 2 C s 119 -2.199351 4 Cl s
84 -2.122501 3 Cl s 50 1.629422 2 C px
24 1.254301 1 S py 45 1.151579 2 C s
46 -1.121486 2 C px 20 -1.113106 1 S py
134 -0.974159 5 H s 136 0.670329 5 H s
Vector 77 Occ=0.000000D+00 E= 9.654382D-01
MO Center= -1.3D-01, 3.1D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.383186 3 Cl s 119 -2.199445 4 Cl s
52 2.014118 2 C pz 48 -1.847387 2 C pz
68 -1.162395 3 Cl s 103 1.141456 4 Cl s
121 -0.645799 4 Cl py 44 0.635723 2 C pz
21 0.630896 1 S pz 47 0.615750 2 C py
Vector 78 Occ=0.000000D+00 E= 9.790257D-01
MO Center= -5.4D-01, 1.4D-02, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.286350 2 C s 84 -2.693468 3 Cl s
119 -2.687338 4 Cl s 6 -2.670694 1 S s
22 2.016879 1 S s 46 -1.677537 2 C px
50 1.604976 2 C px 134 1.264807 5 H s
45 1.170201 2 C s 135 -1.165443 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040837D+00
MO Center= -1.5D+00, -6.5D-02, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.200660 2 C s 6 -4.901896 1 S s
84 -4.197342 3 Cl s 119 -4.151064 4 Cl s
22 -3.437576 1 S s 51 -3.203602 2 C py
5 2.076405 1 S s 19 -1.807636 1 S px
52 -1.041036 2 C pz 122 0.864625 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.063249D+00
MO Center= -1.0D+00, -7.5D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.443631 4 Cl s 84 -1.203510 3 Cl s
142 -1.090504 5 H pz 52 -1.025306 2 C pz
48 0.852460 2 C pz 32 -0.552310 1 S d -1
118 -0.548287 4 Cl pz 68 0.496118 3 Cl s
103 -0.495102 4 Cl s 51 0.412944 2 C py
Vector 81 Occ=0.000000D+00 E= 1.109375D+00
MO Center= -9.3D-01, -5.3D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.488366 2 C s 84 -4.661149 3 Cl s
119 -4.586189 4 Cl s 51 -2.348821 2 C py
50 1.717774 2 C px 22 -1.242107 1 S s
87 -1.210454 3 Cl pz 46 -1.092752 2 C px
140 -1.078612 5 H px 6 -1.024231 1 S s
Vector 82 Occ=0.000000D+00 E= 1.188864D+00
MO Center= -3.5D-01, 2.5D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.699967 2 C s 22 -6.664284 1 S s
45 -4.903336 2 C s 51 -2.782269 2 C py
6 2.590850 1 S s 23 -2.510858 1 S px
84 -2.364187 3 Cl s 119 -2.346936 4 Cl s
41 2.003678 2 C s 19 1.270401 1 S px
Vector 83 Occ=0.000000D+00 E= 1.266900D+00
MO Center= -7.8D-02, 2.7D-01, -7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.703216 2 C s 22 -2.553275 1 S s
84 -2.173919 3 Cl s 119 -2.002387 4 Cl s
51 -1.536471 2 C py 47 -1.366302 2 C py
62 -0.795377 2 C d 2 103 -0.753435 4 Cl s
45 -0.746075 2 C s 23 -0.718397 1 S px
Vector 84 Occ=0.000000D+00 E= 1.299354D+00
MO Center= 2.1D-01, 4.2D-01, -7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.515223 4 Cl s 84 2.326877 3 Cl s
68 -1.654413 3 Cl s 103 1.597649 4 Cl s
67 1.363317 3 Cl s 102 -1.319617 4 Cl s
52 1.030334 2 C pz 61 -0.893506 2 C d 1
87 0.872019 3 Cl pz 122 0.737148 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.313050D+00
MO Center= -5.4D-03, 2.4D-01, -9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.339960 3 Cl s 119 -1.283695 4 Cl s
102 -1.156240 4 Cl s 103 1.139202 4 Cl s
67 1.073980 3 Cl s 68 -1.044383 3 Cl s
59 -0.726854 2 C d -1 48 0.678131 2 C pz
87 0.664881 3 Cl pz 83 -0.565558 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.318143D+00
MO Center= 1.2D-02, 4.0D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.856971 2 C s 60 -0.789005 2 C d 0
62 0.769746 2 C d 2 68 0.598834 3 Cl s
58 -0.570194 2 C d -2 67 -0.501277 3 Cl s
81 -0.487410 3 Cl px 116 -0.467194 4 Cl px
103 0.439222 4 Cl s 84 -0.422944 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445077D+00
MO Center= 7.3D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.923104 2 C s 6 -3.975214 1 S s
68 -2.350963 3 Cl s 103 -2.352138 4 Cl s
47 -2.023902 2 C py 49 1.946431 2 C s
16 -1.676040 1 S px 41 -1.651650 2 C s
46 -1.366334 2 C px 67 1.333921 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.509076D+00
MO Center= -7.0D-01, -2.0D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.977855 2 C s 46 -3.333840 2 C px
17 -2.555676 1 S py 84 -2.300301 3 Cl s
119 -2.259924 4 Cl s 135 -1.913319 5 H s
141 -1.869984 5 H py 134 -1.837917 5 H s
68 1.677298 3 Cl s 103 1.602963 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.530195D+00
MO Center= 1.0D-01, 4.8D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.619037 2 C pz 68 3.338898 3 Cl s
103 -3.344614 4 Cl s 61 -1.557262 2 C d 1
119 1.526513 4 Cl s 52 -1.501782 2 C pz
84 -1.479555 3 Cl s 83 1.219727 3 Cl pz
47 -1.166359 2 C py 67 -1.126808 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.546053D+00
MO Center= -5.0D-01, -3.8D-01, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.910359 2 C s 6 3.035053 1 S s
22 -2.928810 1 S s 46 2.673379 2 C px
103 -2.646066 4 Cl s 68 -2.620620 3 Cl s
45 2.139433 2 C s 135 -2.138983 5 H s
141 -1.825267 5 H py 134 -1.558477 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918402D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.038792 1 S pz 15 -1.725636 1 S pz
21 -1.282538 1 S pz 48 -0.669613 2 C pz
25 0.662935 1 S pz 17 -0.652811 1 S py
14 0.553705 1 S py 20 0.416234 1 S py
12 0.393825 1 S pz 68 -0.346177 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.979044D+00
MO Center= -1.8D+00, -2.8D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.839092 2 C s 17 2.470007 1 S py
6 -2.128153 1 S s 84 -2.106527 3 Cl s
119 -2.102773 4 Cl s 16 -1.859297 1 S px
134 1.579311 5 H s 14 -1.462019 1 S py
20 -1.387687 1 S py 13 1.142115 1 S px
Vector 93 Occ=0.000000D+00 E= 2.120852D+00
MO Center= -1.7D+00, -9.0D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.671080 1 S s 16 2.612746 1 S px
45 -2.403556 2 C s 17 2.252978 1 S py
6 2.102422 1 S s 46 1.557009 2 C px
13 -1.484263 1 S px 14 -1.084333 1 S py
49 1.071746 2 C s 50 -1.071966 2 C px
Vector 94 Occ=0.000000D+00 E= 2.403184D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.768307 1 S d -1 32 -0.582845 1 S d -1
119 -0.542926 4 Cl s 84 0.536728 3 Cl s
29 0.517858 1 S d 1 28 0.470157 1 S d 0
52 0.422636 2 C pz 34 -0.384348 1 S d 1
33 -0.353790 1 S d 0 30 0.260350 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406584D+00
MO Center= -1.5D+00, -7.7D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.128660 2 C s 6 1.055674 1 S s
134 -0.897152 5 H s 84 -0.864758 3 Cl s
119 -0.867817 4 Cl s 28 0.739932 1 S d 0
33 -0.676373 1 S d 0 51 -0.640021 2 C py
27 -0.593194 1 S d -1 135 -0.591759 5 H s
Vector 96 Occ=0.000000D+00 E= 2.429276D+00
MO Center= -1.2D+00, -8.4D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.781375 1 S d 1 34 -0.614615 1 S d 1
75 0.499775 3 Cl px 78 -0.477115 3 Cl px
27 -0.458297 1 S d -1 110 -0.457523 4 Cl px
113 0.430706 4 Cl px 32 0.371823 1 S d -1
48 -0.350150 2 C pz 81 0.314453 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470502D+00
MO Center= 7.4D-01, 7.2D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.253336 3 Cl py 76 1.178239 3 Cl py
115 1.131345 4 Cl pz 112 -1.057542 4 Cl pz
82 0.792700 3 Cl py 118 -0.750057 4 Cl pz
114 0.730637 4 Cl py 111 -0.691449 4 Cl py
78 0.595788 3 Cl px 113 -0.582786 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482811D+00
MO Center= 6.5D-01, 2.9D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.095004 2 C s 114 1.096368 4 Cl py
79 1.024328 3 Cl py 111 -1.027547 4 Cl py
76 -0.959457 3 Cl py 113 0.866861 4 Cl px
78 0.830827 3 Cl px 110 -0.807000 4 Cl px
75 -0.771510 3 Cl px 117 -0.659877 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.500569D+00
MO Center= -1.1D+00, -1.2D-01, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.848101 1 S d 2 30 0.778707 1 S d 2
45 0.631406 2 C s 49 -0.619617 2 C s
16 -0.523321 1 S px 47 -0.514391 2 C py
26 -0.488543 1 S d -2 6 -0.449020 1 S s
134 -0.448818 5 H s 22 0.432735 1 S s
Vector 100 Occ=0.000000D+00 E= 2.506163D+00
MO Center= 5.8D-01, 5.3D-02, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.252599 4 Cl py 80 1.174208 3 Cl pz
111 1.116232 4 Cl py 77 -1.035732 3 Cl pz
79 0.684218 3 Cl py 117 0.676112 4 Cl py
83 -0.628457 3 Cl pz 76 -0.613133 3 Cl py
115 0.534377 4 Cl pz 78 0.503340 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.519111D+00
MO Center= 4.9D-01, -5.9D-03, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.049589 2 C s 22 -1.067208 1 S s
113 -1.042777 4 Cl px 78 -1.035264 3 Cl px
110 0.946613 4 Cl px 75 0.939037 3 Cl px
79 0.894876 3 Cl py 76 -0.824505 3 Cl py
84 -0.737693 3 Cl s 119 -0.730595 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569877D+00
MO Center= -1.1D-02, -6.8D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.388373 2 C s 134 1.360607 5 H s
17 1.090844 1 S py 46 0.924498 2 C px
80 -0.813447 3 Cl pz 115 0.748848 4 Cl pz
45 -0.728964 2 C s 77 0.695744 3 Cl pz
31 0.685360 1 S d -2 112 -0.649224 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.598621D+00
MO Center= 6.7D-01, 3.8D-02, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.002066 3 Cl px 113 1.006330 4 Cl px
48 0.970295 2 C pz 119 0.954166 4 Cl s
52 -0.923478 2 C pz 84 -0.865618 3 Cl s
80 0.799654 3 Cl pz 75 0.790641 3 Cl px
110 -0.792420 4 Cl px 115 0.771659 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605313D+00
MO Center= 1.3D-01, 5.0D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.440953 2 C s 84 -1.462503 3 Cl s
119 -1.386116 4 Cl s 50 0.944535 2 C px
134 -0.926365 5 H s 46 -0.866596 2 C px
17 -0.838208 1 S py 31 -0.771901 1 S d -2
51 -0.689522 2 C py 24 0.661607 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618548D+00
MO Center= 3.5D-01, -2.2D-02, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.318303 1 S s 49 -1.178526 2 C s
80 -0.646141 3 Cl pz 114 -0.584785 4 Cl py
77 0.544313 3 Cl pz 31 -0.534455 1 S d -2
135 -0.514015 5 H s 111 0.494680 4 Cl py
92 0.430109 3 Cl d 2 45 0.427759 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620600D+00
MO Center= 7.1D-01, 1.4D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.592943 3 Cl d 2 113 -0.497386 4 Cl px
78 0.493182 3 Cl px 127 -0.441885 4 Cl d 2
126 -0.414546 4 Cl d 1 110 0.409893 4 Cl px
75 -0.407225 3 Cl px 97 -0.400857 3 Cl d 2
91 -0.395512 3 Cl d 1 124 0.371799 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632501D+00
MO Center= 5.8D-01, 1.2D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.807747 2 C pz 113 0.645777 4 Cl px
78 -0.635607 3 Cl px 110 -0.502833 4 Cl px
75 0.494751 3 Cl px 89 0.434806 3 Cl d -1
124 0.434387 4 Cl d -1 88 0.417041 3 Cl d -2
123 -0.400998 4 Cl d -2 68 0.367521 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695988D+00
MO Center= 9.8D-02, 8.5D-02, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.475642 2 C s 49 -1.320948 2 C s
17 -1.275910 1 S py 134 -1.158280 5 H s
46 -1.002166 2 C px 84 0.997700 3 Cl s
6 -0.982970 1 S s 119 0.965743 4 Cl s
16 -0.943830 1 S px 31 -0.789735 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.715673D+00
MO Center= 5.7D-01, 7.6D-02, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.560546 4 Cl d 2 48 -0.503247 2 C pz
89 0.489377 3 Cl d -1 132 -0.429671 4 Cl d 2
119 -0.393211 4 Cl s 94 -0.386614 3 Cl d -1
84 0.383409 3 Cl s 29 0.349287 1 S d 1
126 -0.345296 4 Cl d 1 92 -0.334373 3 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.740733D+00
MO Center= 3.9D-01, -6.7D-03, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.006797 2 C s 6 -1.858379 1 S s
22 -1.758532 1 S s 84 -1.532824 3 Cl s
119 -1.512050 4 Cl s 47 -1.148538 2 C py
51 -1.047787 2 C py 45 0.968119 2 C s
16 -0.913656 1 S px 134 0.832595 5 H s
Vector 111 Occ=0.000000D+00 E= 2.752592D+00
MO Center= 6.3D-01, 9.2D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.285042 2 C s 119 -2.290658 4 Cl s
84 -2.277939 3 Cl s 46 -1.269455 2 C px
6 -1.173366 1 S s 51 -1.080351 2 C py
50 1.003415 2 C px 134 0.874119 5 H s
135 -0.772724 5 H s 20 -0.659376 1 S py
Vector 112 Occ=0.000000D+00 E= 2.789323D+00
MO Center= 6.3D-01, 1.5D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.242577 2 C pz 68 0.642070 3 Cl s
103 -0.640956 4 Cl s 52 -0.623198 2 C pz
125 -0.591017 4 Cl d 0 115 0.515756 4 Cl pz
80 0.491723 3 Cl pz 130 0.486420 4 Cl d 0
119 0.441868 4 Cl s 91 -0.439341 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.807158D+00
MO Center= 6.2D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.220119 2 C pz 68 0.835417 3 Cl s
103 -0.839548 4 Cl s 83 0.666205 3 Cl pz
84 0.604819 3 Cl s 119 -0.599634 4 Cl s
90 -0.582843 3 Cl d 0 95 0.546949 3 Cl d 0
118 0.510880 4 Cl pz 124 -0.494456 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.857902D+00
MO Center= -5.7D-01, -4.3D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.388498 5 H s 49 2.065251 2 C s
6 -2.019984 1 S s 45 1.822192 2 C s
133 -1.129120 5 H s 119 -1.116407 4 Cl s
84 -1.110449 3 Cl s 135 -1.083509 5 H s
47 -0.851283 2 C py 16 -0.756494 1 S px
Vector 115 Occ=0.000000D+00 E= 2.944749D+00
MO Center= -2.5D-01, -4.0D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.840281 2 C s 134 -2.565151 5 H s
45 2.309978 2 C s 17 -1.518807 1 S py
68 -1.373649 3 Cl s 103 -1.369164 4 Cl s
47 -1.241140 2 C py 22 -1.230825 1 S s
141 -0.940950 5 H py 133 0.890675 5 H s
Vector 116 Occ=0.000000D+00 E= 3.186990D+00
MO Center= -2.0D-01, 5.2D-01, -2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.005338 2 C s 45 -3.577814 2 C s
22 -1.692508 1 S s 6 1.658681 1 S s
43 1.588419 2 C py 16 1.403394 1 S px
84 -1.099379 3 Cl s 39 -1.077522 2 C py
119 -1.080385 4 Cl s 68 0.807576 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.365438D+00
MO Center= -7.8D-02, 5.1D-01, 2.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.791012 2 C px 103 -1.276547 4 Cl s
38 -1.159138 2 C px 68 -1.140575 3 Cl s
6 1.041383 1 S s 45 0.988551 2 C s
80 -0.979822 3 Cl pz 16 0.853091 1 S px
115 0.840651 4 Cl pz 46 0.825308 2 C px
Vector 118 Occ=0.000000D+00 E= 3.380845D+00
MO Center= 2.6D-02, 5.5D-01, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.632100 2 C pz 68 1.615165 3 Cl s
103 -1.510804 4 Cl s 80 1.191502 3 Cl pz
40 -1.097953 2 C pz 61 -1.074229 2 C d 1
48 0.977369 2 C pz 78 -0.864148 3 Cl px
113 0.835636 4 Cl px 114 -0.791011 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.587545D+00
MO Center= -1.9D-01, 5.3D-01, -1.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.811092 2 C s 57 -1.028839 2 C d 2
45 -0.790771 2 C s 62 0.740736 2 C d 2
119 -0.660383 4 Cl s 84 -0.655068 3 Cl s
22 -0.638559 1 S s 51 -0.495750 2 C py
47 0.456812 2 C py 103 0.410100 4 Cl s
Vector 120 Occ=0.000000D+00 E= 3.638651D+00
MO Center= -1.7D-01, 6.4D-01, 3.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.931990 2 C d 0 49 -0.650758 2 C s
103 -0.643394 4 Cl s 46 0.630614 2 C px
58 -0.591720 2 C d -2 60 -0.573483 2 C d 0
115 0.550564 4 Cl pz 119 0.516346 4 Cl s
17 0.445958 1 S py 42 0.447799 2 C px
Vector 121 Occ=0.000000D+00 E= 3.642024D+00
MO Center= -1.4D-01, 6.7D-01, 6.0D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.886520 2 C pz 68 0.869735 3 Cl s
59 -0.810576 2 C d -1 54 0.751879 2 C d -1
103 -0.697567 4 Cl s 56 -0.688205 2 C d 1
80 0.540521 3 Cl pz 78 -0.489431 3 Cl px
113 0.477867 4 Cl px 84 -0.425955 3 Cl s
Vector 122 Occ=0.000000D+00 E= 3.730527D+00
MO Center= -1.7D-01, 6.3D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.677323 2 C px 6 1.539962 1 S s
58 -1.157541 2 C d -2 53 1.040081 2 C d -2
22 -0.821819 1 S s 16 0.742971 1 S px
68 -0.736379 3 Cl s 49 -0.718983 2 C s
84 0.718128 3 Cl s 103 -0.709946 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.741108D+00
MO Center= -1.7D-01, 6.4D-01, 1.9D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.077862 2 C pz 56 0.789414 2 C d 1
61 -0.697742 2 C d 1 54 0.681563 2 C d -1
68 0.649990 3 Cl s 103 -0.652964 4 Cl s
59 -0.619297 2 C d -1 55 0.429201 2 C d 0
60 -0.390488 2 C d 0 47 -0.354249 2 C py
Vector 124 Occ=0.000000D+00 E= 3.938075D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.189772 5 H pz 142 -0.787645 5 H pz
119 0.643119 4 Cl s 84 -0.617559 3 Cl s
138 -0.379613 5 H py 52 -0.345756 2 C pz
141 0.250782 5 H py 21 0.229424 1 S pz
118 -0.153132 4 Cl pz 83 -0.132744 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.998821D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.584097 2 C s 6 -1.611742 1 S s
137 1.091841 5 H px 84 -1.008750 3 Cl s
119 -0.996027 4 Cl s 140 -0.837610 5 H px
141 0.730077 5 H py 135 0.698822 5 H s
138 -0.598788 5 H py 51 -0.579456 2 C py
Vector 126 Occ=0.000000D+00 E= 4.088837D+00
MO Center= -1.3D+00, -1.3D+00, -5.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.846678 2 C s 84 -1.804909 3 Cl s
119 -1.787939 4 Cl s 22 -1.324960 1 S s
135 -1.220266 5 H s 141 -1.153410 5 H py
51 -1.128321 2 C py 138 1.073510 5 H py
137 0.573814 5 H px 47 -0.562767 2 C py
Vector 127 Occ=0.000000D+00 E= 8.268425D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.016527 1 S s 49 -2.862137 2 C s
3 -2.562397 1 S s 5 -1.889019 1 S s
84 1.092830 3 Cl s 119 1.093076 4 Cl s
6 0.996269 1 S s 51 0.733966 2 C py
2 0.456621 1 S s 134 0.343417 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012431D+01
MO Center= 7.9D-01, 9.1D-02, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.289897 3 Cl s 101 -2.203768 4 Cl s
65 -1.929353 3 Cl s 100 1.856948 4 Cl s
67 -1.452143 3 Cl s 102 1.395563 4 Cl s
68 1.172592 3 Cl s 84 -1.126164 3 Cl s
103 -1.118769 4 Cl s 119 1.123664 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012577D+01
MO Center= 7.9D-01, 5.5D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.293840 4 Cl s 66 -2.208068 3 Cl s
49 2.111552 2 C s 100 1.930142 4 Cl s
65 1.857822 3 Cl s 22 -1.609635 1 S s
102 1.495220 4 Cl s 67 1.441131 3 Cl s
103 -1.380685 4 Cl s 68 -1.337990 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769654D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312842 1 S pz 9 -1.155198 1 S pz
15 -0.912416 1 S pz 18 0.593760 1 S pz
11 -0.419734 1 S py 8 0.369335 1 S py
21 -0.344040 1 S pz 14 0.291680 1 S py
17 -0.189545 1 S py 25 0.183656 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778659D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.503424 2 C s 11 1.089685 1 S py
8 -0.953162 1 S py 14 -0.791708 1 S py
10 -0.783186 1 S px 17 0.695532 1 S py
7 0.684780 1 S px 84 -0.595811 3 Cl s
119 -0.594622 4 Cl s 13 0.569209 1 S px
Vector 132 Occ=0.000000D+00 E= 1.794129D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.163009 1 S px 7 -1.004787 1 S px
16 0.932507 1 S px 13 -0.921700 1 S px
45 -0.882755 2 C s 11 0.759741 1 S py
6 0.739001 1 S s 17 0.696674 1 S py
22 -0.676609 1 S s 8 -0.656408 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365751D+01
MO Center= -1.9D-01, 6.8D-01, 3.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182469 2 C s 36 2.026374 2 C s
49 1.951689 2 C s 45 -0.855829 2 C s
22 -0.812271 1 S s 41 0.586791 2 C s
84 -0.551634 3 Cl s 119 -0.550913 4 Cl s
51 -0.412828 2 C py 23 -0.277839 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612773D+01
MO Center= 7.9D-01, 7.7D-02, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.157756 3 Cl py 70 2.135577 3 Cl py
109 -1.896690 4 Cl pz 106 -1.877005 4 Cl pz
76 -1.514892 3 Cl py 112 1.329473 4 Cl pz
108 -1.272730 4 Cl py 105 -1.259775 4 Cl py
111 0.895025 4 Cl py 72 -0.826194 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.620058D+01
MO Center= 7.9D-01, 9.4D-02, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.238154 3 Cl py 70 2.216672 3 Cl py
108 2.104783 4 Cl py 105 2.084619 4 Cl py
76 -1.579971 3 Cl py 111 -1.486355 4 Cl py
49 0.980158 2 C s 72 0.874163 3 Cl px
69 0.865714 3 Cl px 79 0.835997 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621363D+01
MO Center= 7.9D-01, 6.0D-02, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.822689 4 Cl py 105 1.805436 4 Cl py
72 -1.651230 3 Cl px 69 -1.635574 3 Cl px
107 1.622103 4 Cl px 104 1.606715 4 Cl px
74 -1.389185 3 Cl pz 71 -1.375929 3 Cl pz
111 -1.288259 4 Cl py 75 1.167400 3 Cl px
Vector 137 Occ=0.000000D+00 E= 2.625128D+01
MO Center= 7.9D-01, 6.6D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.086020 4 Cl px 104 2.066959 4 Cl px
72 2.035645 3 Cl px 69 2.017051 3 Cl px
110 -1.477762 4 Cl px 75 -1.442070 3 Cl px
109 -1.287253 4 Cl pz 106 -1.275744 4 Cl pz
73 -1.017333 3 Cl py 70 -1.008114 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701894D+01
MO Center= 7.8D-01, 8.5D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.866256 3 Cl pz 74 1.869591 3 Cl pz
104 1.653029 4 Cl px 107 1.656100 4 Cl px
69 -1.628270 3 Cl px 72 -1.631284 3 Cl px
106 1.483714 4 Cl pz 109 1.486479 4 Cl pz
77 -1.416159 3 Cl pz 110 -1.251906 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.728264D+01
MO Center= 7.7D-01, 8.9D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.276350 3 Cl pz 74 2.275618 3 Cl pz
106 -1.974745 4 Cl pz 109 -1.974177 4 Cl pz
77 -1.747078 3 Cl pz 112 1.514582 4 Cl pz
80 1.188109 3 Cl pz 45 -1.119266 2 C s
105 1.112168 4 Cl py 108 1.111738 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895704D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880658 1 S s 1 -1.538794 1 S s
3 -1.365334 1 S s 4 0.911661 1 S s
49 -0.644536 2 C s 5 -0.415932 1 S s
84 0.254181 3 Cl s 119 0.254129 4 Cl s
6 0.229645 1 S s 51 0.166213 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162254D+02
MO Center= 7.9D-01, 7.5D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.358524 3 Cl s 99 -1.353994 4 Cl s
63 -1.092515 3 Cl s 98 1.088873 4 Cl s
65 -1.029945 3 Cl s 100 1.026495 4 Cl s
66 0.702992 3 Cl s 101 -0.700611 4 Cl s
67 -0.327064 3 Cl s 102 0.325837 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162352D+02
MO Center= 7.9D-01, 7.2D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.354082 3 Cl s 99 1.358606 4 Cl s
63 -1.088892 3 Cl s 98 -1.092532 4 Cl s
65 -1.027045 3 Cl s 100 -1.030462 4 Cl s
66 0.702076 3 Cl s 101 0.704389 4 Cl s
49 -0.475600 2 C s 22 0.369796 1 S s
center of mass
--------------
x = -0.08011466 y = 0.12070879 z = -0.31052663
moments of inertia (a.u.)
------------------
566.164359012995 -45.604124931864 -12.945776699171
-45.604124931864 1002.608703897126 147.536520160696
-12.945776699171 147.536520160696 595.985632645574
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.019312 3.714686 3.714686 -7.410060
1 0 1 0 -0.728205 -3.111229 -3.111229 5.494254
1 0 0 1 0.114842 9.118943 9.118943 -18.123043
2 2 0 0 -42.118247 -151.054999 -151.054999 259.991751
2 1 1 0 0.438173 -12.546030 -12.546030 25.530233
2 1 0 1 0.122284 -4.885623 -4.885623 9.893530
2 0 2 0 -38.913587 -41.169221 -41.169221 43.424854
2 0 1 1 1.530247 36.858012 36.858012 -72.185777
2 0 0 2 -42.427856 -142.525342 -142.525342 242.622827
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.325007 -0.273869 -0.412936 0.001082 -0.001015 0.000177
2 C -0.356509 1.294714 0.063663 0.000913 0.000954 -0.000294
3 Cl 1.477663 0.990035 -2.945200 -0.000626 -0.000284 0.000888
4 Cl 1.498074 -0.711563 2.314146 -0.001227 -0.000053 -0.000998
5 H -2.658428 -2.626158 -1.170133 -0.000141 0.000397 0.000227
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.78 |
----------------------------------------
| WALL | 0.00 | 5.78 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -1357.28681980 -1.4D-04 0.00176 0.00084 0.02963 0.06833 673.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.79449 -0.00059
2 Stretch 1 5 1.35442 -0.00047
3 Stretch 2 3 1.87169 -0.00107
4 Stretch 2 4 1.87312 -0.00124
5 Bend 1 2 3 107.12999 -0.00047
6 Bend 1 2 4 106.60826 -0.00176
7 Bend 2 1 5 103.81060 0.00002
8 Bend 3 2 4 102.72848 -0.00004
9 Torsion 3 2 1 5 54.70451 -0.00045
10 Torsion 4 2 1 5 -54.71771 0.00055
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 673.9
Time prior to 1st pass: 673.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868191808 -1.61D+03 5.66D-04 1.37D-04 675.3
d= 0,ls=0.0,diis 2 -1357.2868501897 -3.10D-05 7.31D-05 1.04D-05 676.7
d= 0,ls=0.0,diis 3 -1357.2868515134 -1.32D-06 3.21D-05 1.18D-05 678.0
d= 0,ls=0.0,diis 4 -1357.2868530907 -1.58D-06 1.01D-05 4.83D-07 679.4
d= 0,ls=0.0,diis 5 -1357.2868531921 -1.01D-07 6.58D-06 8.59D-08 680.8
Total DFT energy = -1357.286853192062
One electron energy = -2380.766221148252
Coulomb energy = 862.496997649708
Exchange-Corr. energy = -88.071044856294
Nuclear repulsion energy = 249.053415162775
Numeric. integr. density = 58.000003969156
Total iterative time = 6.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024812D+02
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024806D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972669D+01
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045044D+01
MO Center= -1.9D-01, 6.8D-01, 3.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029471 2 C s
Vector 5 Occ=2.000000D+00 E=-9.623042D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616089 3 Cl s 65 0.496334 3 Cl s
64 -0.327294 3 Cl s 63 -0.121982 3 Cl s
67 0.050292 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622400D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616090 4 Cl s 100 0.496334 4 Cl s
99 -0.327294 4 Cl s 98 -0.121982 4 Cl s
102 0.050288 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092253D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598028 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046403 1 S s 49 0.037385 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347410D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060513 3 Cl pz 69 -0.632638 3 Cl px
74 0.287479 3 Cl pz 72 -0.171493 3 Cl px
70 0.091127 3 Cl py 77 0.039590 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346758D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803204 4 Cl pz 105 -0.687680 4 Cl py
104 0.644352 4 Cl px 109 0.217730 4 Cl pz
108 -0.186411 4 Cl py 107 0.174669 4 Cl px
112 0.029971 4 Cl pz 111 -0.025689 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341892D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.916074 3 Cl px 71 0.596586 3 Cl pz
70 -0.583152 3 Cl py 72 0.248224 3 Cl px
74 0.161655 3 Cl pz 73 -0.158013 3 Cl py
75 0.033096 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341761D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089395 3 Cl py 69 0.543375 3 Cl px
73 0.295184 3 Cl py 71 0.230525 3 Cl pz
72 0.147237 3 Cl px 74 0.062461 3 Cl pz
76 0.039363 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341253D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.908014 4 Cl px 106 -0.833961 4 Cl pz
107 0.246040 4 Cl px 109 -0.225975 4 Cl pz
105 -0.123253 4 Cl py 108 -0.033396 4 Cl py
110 0.032805 4 Cl px 112 -0.030132 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341125D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.022970 4 Cl py 104 0.543124 4 Cl px
106 0.440145 4 Cl pz 108 0.277184 4 Cl py
107 0.147169 4 Cl px 109 0.119264 4 Cl pz
111 0.036972 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013948D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642727 1 S py 8 0.343739 1 S py
10 0.215011 1 S px 12 0.206898 1 S pz
7 0.115030 1 S px 9 0.110652 1 S pz
14 0.050914 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010893D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675246 1 S px 7 0.361477 1 S px
11 -0.202625 1 S py 8 -0.108435 1 S py
12 -0.072799 1 S pz 13 0.052591 1 S px
9 -0.038960 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007659D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674232 1 S pz 9 0.361234 1 S pz
11 -0.219338 1 S py 8 -0.117515 1 S py
15 0.050482 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.829771D-01
MO Center= 3.2D-01, 1.7D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.345648 3 Cl s 102 0.339143 4 Cl s
68 0.316995 3 Cl s 103 0.311131 4 Cl s
49 -0.291939 2 C s 41 0.238214 2 C s
66 -0.235102 3 Cl s 101 -0.230731 4 Cl s
5 0.175310 1 S s 22 0.131788 1 S s
Vector 18 Occ=2.000000D+00 E=-7.119122D-01
MO Center= 7.1D-01, 1.1D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.443821 4 Cl s 67 0.438994 3 Cl s
103 -0.404293 4 Cl s 68 0.399841 3 Cl s
101 0.297263 4 Cl s 66 -0.293979 3 Cl s
100 0.147807 4 Cl s 65 -0.146167 3 Cl s
99 -0.075077 4 Cl s 64 0.074243 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.557667D-01
MO Center= -1.0D+00, -1.5D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543859 1 S s 6 0.344534 1 S s
4 -0.311781 1 S s 102 -0.205012 4 Cl s
67 -0.203723 3 Cl s 103 -0.193875 4 Cl s
68 -0.192711 3 Cl s 3 -0.168747 1 S s
101 0.136334 4 Cl s 66 0.135460 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636882D-01
MO Center= -3.3D-01, -1.8D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367773 2 C s 45 0.323896 2 C s
49 -0.232728 2 C s 5 -0.226454 1 S s
68 -0.197396 3 Cl s 103 -0.196024 4 Cl s
67 -0.178009 3 Cl s 102 -0.177061 4 Cl s
6 -0.176113 1 S s 17 0.139240 1 S py
Vector 21 Occ=2.000000D+00 E=-3.265736D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.294660 1 S py 80 -0.184546 3 Cl pz
134 -0.177038 5 H s 42 -0.172652 2 C px
115 0.168572 4 Cl pz 14 0.159935 1 S py
6 0.132566 1 S s 71 0.120485 3 Cl pz
46 -0.117555 2 C px 133 -0.117736 5 H s
Vector 22 Occ=2.000000D+00 E=-2.932591D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.232560 3 Cl px 113 -0.232635 4 Cl px
44 0.204776 2 C pz 80 -0.188633 3 Cl pz
114 0.156432 4 Cl py 48 0.154599 2 C pz
69 -0.148690 3 Cl px 104 0.148837 4 Cl px
18 0.136882 1 S pz 40 0.123910 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.659076D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.296978 2 C s 16 0.268270 1 S px
6 -0.225934 1 S s 114 -0.222530 4 Cl py
79 -0.191862 3 Cl py 5 -0.160084 1 S s
22 -0.158175 1 S s 13 0.143848 1 S px
105 0.139866 4 Cl py 117 -0.131514 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.328152D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264711 3 Cl py 115 0.252158 4 Cl pz
49 -0.216362 2 C s 82 0.169755 3 Cl py
6 -0.166325 1 S s 70 -0.164518 3 Cl py
78 -0.162254 3 Cl px 113 -0.161552 4 Cl px
106 -0.158936 4 Cl pz 118 0.158775 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.029356D-01
MO Center= 5.6D-01, 3.6D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.345110 4 Cl py 79 -0.303497 3 Cl py
117 0.234039 4 Cl py 82 -0.213361 3 Cl py
105 -0.211010 4 Cl py 70 0.186817 3 Cl py
80 -0.162636 3 Cl pz 111 0.158699 4 Cl py
78 -0.156838 3 Cl px 113 0.157373 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.815236D-01
MO Center= -1.8D-01, 4.8D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.309268 1 S px 78 0.302997 3 Cl px
113 0.303940 4 Cl px 81 0.215502 3 Cl px
116 0.216150 4 Cl px 69 -0.186703 3 Cl px
104 -0.187321 4 Cl px 6 -0.171919 1 S s
13 0.160523 1 S px 19 0.155788 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740485D-01
MO Center= 7.0D-01, 1.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.380742 4 Cl pz 80 0.282530 3 Cl pz
118 0.274619 4 Cl pz 79 -0.250378 3 Cl py
106 -0.231856 4 Cl pz 83 0.199948 3 Cl pz
82 -0.185987 3 Cl py 112 0.175260 4 Cl pz
71 -0.172369 3 Cl pz 78 0.159803 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.287442D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.502925 1 S pz 21 0.346901 1 S pz
15 0.242073 1 S pz 113 0.200909 4 Cl px
78 -0.198040 3 Cl px 12 -0.166833 1 S pz
17 -0.163049 1 S py 116 0.155471 4 Cl px
81 -0.153152 3 Cl px 104 -0.122453 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.929448D-02
MO Center= -5.5D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388549 2 C s 47 0.307533 2 C py
43 0.267018 2 C py 49 0.263362 2 C s
22 -0.245725 1 S s 41 0.241997 2 C s
114 -0.226922 4 Cl py 79 -0.196234 3 Cl py
117 -0.188087 4 Cl py 39 0.182427 2 C py
Vector 30 Occ=0.000000D+00 E= 1.293418D-01
MO Center= -2.4D+00, -2.0D+00, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.439996 1 S s 136 -3.877737 5 H s
49 -2.316517 2 C s 23 1.790889 1 S px
24 -0.985671 1 S py 51 0.606328 2 C py
19 -0.556928 1 S px 6 -0.475308 1 S s
135 0.417040 5 H s 25 -0.336391 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.613379D-01
MO Center= 1.1D+00, -3.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.718240 2 C s 84 -3.647825 3 Cl s
119 -3.584834 4 Cl s 50 2.083530 2 C px
87 -1.718589 3 Cl pz 22 1.408213 1 S s
122 1.410970 4 Cl pz 23 1.382217 1 S px
51 -1.275987 2 C py 85 1.156337 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.635581D-01
MO Center= -1.5D+00, -4.8D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.325416 2 C s 22 -2.926296 1 S s
23 -2.477732 1 S px 136 -1.860090 5 H s
24 -1.666118 1 S py 51 -1.069963 2 C py
50 -0.791044 2 C px 119 -0.731029 4 Cl s
84 -0.709903 3 Cl s 25 -0.517775 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.708951D-01
MO Center= -2.1D+00, 6.9D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.466672 2 C s 22 -6.640525 1 S s
119 -2.966217 4 Cl s 84 -2.931515 3 Cl s
51 -2.630172 2 C py 136 1.355404 5 H s
24 -1.275758 1 S py 50 -1.152428 2 C px
19 -0.986529 1 S px 52 -0.815859 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714389D-01
MO Center= 8.0D-01, -1.0D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.458882 3 Cl s 119 -2.444453 4 Cl s
87 1.606204 3 Cl pz 52 1.525612 2 C pz
122 1.337251 4 Cl pz 120 0.989403 4 Cl px
85 -0.960654 3 Cl px 121 -0.898150 4 Cl py
25 0.651549 1 S pz 51 -0.462898 2 C py
Vector 35 Occ=0.000000D+00 E= 1.887327D-01
MO Center= -1.7D+00, -5.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.250791 1 S pz 52 -2.047926 2 C pz
84 -1.566282 3 Cl s 119 1.549666 4 Cl s
21 -0.994932 1 S pz 87 -0.808014 3 Cl pz
24 -0.736258 1 S py 121 0.715492 4 Cl py
51 0.651594 2 C py 85 0.549708 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072503D-01
MO Center= -2.6D-01, 4.4D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.482135 2 C s 22 -6.595259 1 S s
84 -4.249409 3 Cl s 119 -4.219183 4 Cl s
136 3.557682 5 H s 51 -3.421705 2 C py
24 3.289041 1 S py 50 1.447307 2 C px
87 -1.212258 3 Cl pz 23 -1.201071 1 S px
Vector 37 Occ=0.000000D+00 E= 2.186989D-01
MO Center= 9.0D-01, -1.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.934691 2 C s 22 -2.748795 1 S s
84 -1.883366 3 Cl s 119 -1.887305 4 Cl s
51 -1.586376 2 C py 23 -1.380474 1 S px
85 1.224857 3 Cl px 120 1.221091 4 Cl px
45 -0.601403 2 C s 50 -0.569623 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303342D-01
MO Center= 6.4D-01, 2.2D-01, -8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.365842 3 Cl py 121 -1.240959 4 Cl py
84 -0.701777 3 Cl s 119 0.693176 4 Cl s
122 -0.654992 4 Cl pz 82 -0.621411 3 Cl py
117 0.621681 4 Cl py 52 -0.445212 2 C pz
118 0.220780 4 Cl pz 83 -0.176496 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.342238D-01
MO Center= -5.4D-01, -4.0D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.495818 5 H s 22 -3.907509 1 S s
24 2.421709 1 S py 49 -1.593513 2 C s
121 1.164253 4 Cl py 20 -1.056470 1 S py
45 1.055604 2 C s 50 -1.008761 2 C px
87 0.998246 3 Cl pz 25 0.789324 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.486592D-01
MO Center= 5.4D-01, 4.1D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.987810 2 C s 22 -8.495016 1 S s
51 -5.394302 2 C py 119 -5.050277 4 Cl s
84 -4.835320 3 Cl s 136 2.895612 5 H s
122 1.965314 4 Cl pz 23 -1.939938 1 S px
86 1.630760 3 Cl py 52 -1.555163 2 C pz
Vector 41 Occ=0.000000D+00 E= 2.501174D-01
MO Center= -6.9D-02, 3.4D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.531658 2 C pz 84 2.089212 3 Cl s
119 -1.470129 4 Cl s 85 -1.458838 3 Cl px
122 -1.437244 4 Cl pz 120 1.308500 4 Cl px
25 0.958667 1 S pz 49 -0.953254 2 C s
87 -0.886816 3 Cl pz 86 0.760423 3 Cl py
Vector 42 Occ=0.000000D+00 E= 2.573209D-01
MO Center= 7.3D-01, 6.0D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.370589 2 C pz 84 2.100143 3 Cl s
119 -2.013817 4 Cl s 120 -1.221383 4 Cl px
85 1.198284 3 Cl px 25 -1.143484 1 S pz
121 -0.874032 4 Cl py 81 -0.772198 3 Cl px
116 0.774358 4 Cl px 87 0.720625 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.607570D-01
MO Center= -3.5D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.854869 2 C s 84 -5.887791 3 Cl s
50 5.773821 2 C px 119 -5.797531 4 Cl s
51 -2.526540 2 C py 24 1.935019 1 S py
136 1.720504 5 H s 22 1.246752 1 S s
87 -1.167075 3 Cl pz 122 0.996215 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.718613D-01
MO Center= -1.0D+00, -4.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.633114 1 S s 49 -11.068518 2 C s
23 3.435870 1 S px 136 -3.056241 5 H s
50 2.084441 2 C px 6 -1.466575 1 S s
51 1.463072 2 C py 119 1.019486 4 Cl s
45 1.010112 2 C s 84 0.910941 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821909D-01
MO Center= -8.8D-01, 3.2D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.047417 2 C s 22 -3.506746 1 S s
135 2.639524 5 H s 23 -1.939292 1 S px
136 -1.851801 5 H s 24 -1.837449 1 S py
20 1.657152 1 S py 84 -1.419323 3 Cl s
119 -1.186463 4 Cl s 121 -1.039051 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.880974D-01
MO Center= -3.2D-02, 4.7D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.343174 2 C pz 119 -3.980031 4 Cl s
84 3.793549 3 Cl s 51 -1.706495 2 C py
121 -1.560588 4 Cl py 86 1.400091 3 Cl py
25 -1.270667 1 S pz 85 -1.240447 3 Cl px
120 1.231274 4 Cl px 48 -1.039240 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.023780D-01
MO Center= -8.5D-01, 1.0D-01, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.560012 2 C s 84 -5.613386 3 Cl s
119 -5.548415 4 Cl s 50 5.092231 2 C px
24 2.759590 1 S py 51 -2.418488 2 C py
87 -1.770590 3 Cl pz 136 1.647087 5 H s
19 -1.618859 1 S px 122 1.387326 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288834D-01
MO Center= 3.4D-01, 1.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.399451 1 S s 84 -5.879841 3 Cl s
119 -5.686507 4 Cl s 50 4.212414 2 C px
23 3.075885 1 S px 87 -1.812898 3 Cl pz
85 1.377779 3 Cl px 120 1.363306 4 Cl px
19 1.266921 1 S px 122 1.246436 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.398552D-01
MO Center= 5.0D-01, 1.6D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.506874 3 Cl s 119 -7.411571 4 Cl s
52 3.488943 2 C pz 87 2.534663 3 Cl pz
122 1.929589 4 Cl pz 121 -1.608531 4 Cl py
120 1.382867 4 Cl px 85 -1.347196 3 Cl px
51 -1.037194 2 C py 103 1.007191 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.738419D-01
MO Center= -7.8D-01, 6.1D-01, 1.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.983619 2 C s 84 -13.622859 3 Cl s
119 -13.665949 4 Cl s 22 -9.982890 1 S s
51 -8.398124 2 C py 87 -3.037195 3 Cl pz
122 2.744595 4 Cl pz 52 -2.668143 2 C pz
120 2.198282 4 Cl px 85 2.149527 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.789337D-01
MO Center= -1.8D+00, -7.3D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.830782 2 C s 22 -4.812845 1 S s
20 -2.385077 1 S py 84 -2.271149 3 Cl s
119 -2.264876 4 Cl s 51 -2.011151 2 C py
23 -1.961242 1 S px 24 1.924418 1 S py
136 1.303608 5 H s 19 1.220408 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962733D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.559011 1 S pz 25 -1.699467 1 S pz
18 -0.897617 1 S pz 20 -0.857351 1 S py
24 0.568571 1 S py 83 0.467783 3 Cl pz
118 0.449797 4 Cl pz 81 -0.407049 3 Cl px
116 0.400817 4 Cl px 17 0.298665 1 S py
Vector 53 Occ=0.000000D+00 E= 4.985621D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.741749 1 S px 22 2.441926 1 S s
49 2.447016 2 C s 84 -1.768601 3 Cl s
119 -1.776444 4 Cl s 50 1.638337 2 C px
20 1.012779 1 S py 23 -1.014351 1 S px
136 -0.931917 5 H s 24 -0.808484 1 S py
Vector 54 Occ=0.000000D+00 E= 5.611831D-01
MO Center= -1.4D-01, -6.7D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.294149 2 C s 119 -4.491870 4 Cl s
51 -2.116733 2 C py 22 -1.827947 1 S s
84 -1.294600 3 Cl s 122 1.283236 4 Cl pz
83 -1.195601 3 Cl pz 135 -1.006107 5 H s
20 -0.970165 1 S py 120 0.933536 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.616944D-01
MO Center= -5.0D-01, -7.5D-02, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.755966 2 C s 84 -7.305008 3 Cl s
119 -5.957632 4 Cl s 22 -4.233994 1 S s
51 -4.072965 2 C py 135 -2.307990 5 H s
87 -1.753936 3 Cl pz 52 -1.718536 2 C pz
20 -1.506164 1 S py 50 1.471393 2 C px
Vector 56 Occ=0.000000D+00 E= 5.791987D-01
MO Center= -9.7D-01, -4.5D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.836488 3 Cl s 52 1.692173 2 C pz
119 -1.625759 4 Cl s 117 -0.569239 4 Cl py
32 -0.447929 1 S d -1 51 -0.441102 2 C py
83 0.438370 3 Cl pz 82 0.427195 3 Cl py
49 -0.348651 2 C s 120 0.309969 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890655D-01
MO Center= 6.5D-01, -1.5D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.598032 1 S s 45 -1.408060 2 C s
83 1.178788 3 Cl pz 135 -1.083507 5 H s
118 -0.933892 4 Cl pz 117 0.778290 4 Cl py
19 0.744392 1 S px 116 -0.747815 4 Cl px
81 -0.729079 3 Cl px 87 -0.628676 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.069695D-01
MO Center= 4.5D-01, 2.2D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.319763 3 Cl pz 118 1.247669 4 Cl pz
52 1.135667 2 C pz 119 -1.059454 4 Cl s
84 1.029775 3 Cl s 122 -0.671637 4 Cl pz
87 -0.519320 3 Cl pz 117 -0.489630 4 Cl py
86 0.448681 3 Cl py 80 -0.433186 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.249286D-01
MO Center= -8.9D-01, -3.2D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.504353 2 C s 84 -4.106743 3 Cl s
119 -4.121461 4 Cl s 135 -3.881673 5 H s
20 -3.209105 1 S py 51 -2.602565 2 C py
22 -2.157113 1 S s 136 1.942928 5 H s
24 1.687415 1 S py 21 -1.036003 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.422155D-01
MO Center= 3.7D-01, -1.5D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.737459 2 C s 84 -2.640555 3 Cl s
119 -2.625901 4 Cl s 45 1.563025 2 C s
135 -1.490268 5 H s 51 -1.311081 2 C py
117 -1.268081 4 Cl py 83 -1.230893 3 Cl pz
22 0.984096 1 S s 20 -0.838674 1 S py
Vector 61 Occ=0.000000D+00 E= 6.473558D-01
MO Center= 2.0D-01, 1.2D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.932802 2 C s 84 -2.234431 3 Cl s
119 -2.206335 4 Cl s 50 2.159757 2 C px
46 -1.553377 2 C px 6 -1.192463 1 S s
51 -1.065512 2 C py 122 0.930810 4 Cl pz
87 -0.883119 3 Cl pz 24 0.839220 1 S py
Vector 62 Occ=0.000000D+00 E= 6.506059D-01
MO Center= 4.5D-01, 2.0D-02, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.404128 2 C s 135 -2.166157 5 H s
22 -1.999389 1 S s 136 1.951806 5 H s
20 -1.689790 1 S py 119 -1.340154 4 Cl s
84 -1.327802 3 Cl s 51 -1.307245 2 C py
24 1.276228 1 S py 81 -1.107936 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563349D-01
MO Center= 7.9D-01, 3.2D-02, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.484507 4 Cl px 81 1.433674 3 Cl px
120 1.192760 4 Cl px 85 -1.166527 3 Cl px
83 0.638727 3 Cl pz 25 0.622872 1 S pz
113 0.591195 4 Cl px 78 -0.562205 3 Cl px
87 -0.551356 3 Cl pz 118 0.529020 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.600104D-01
MO Center= 4.7D-01, 1.6D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.176662 2 C s 22 -3.825803 1 S s
119 -3.013510 4 Cl s 84 -2.944634 3 Cl s
51 -2.715211 2 C py 45 -1.470845 2 C s
135 -1.279233 5 H s 136 1.220278 5 H s
82 -1.143309 3 Cl py 122 1.125739 4 Cl pz
Vector 65 Occ=0.000000D+00 E= 6.625660D-01
MO Center= 7.1D-01, -7.6D-02, -5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.465024 4 Cl py 82 1.436888 3 Cl py
52 -1.101226 2 C pz 86 -1.104240 3 Cl py
121 1.057601 4 Cl py 84 -0.772835 3 Cl s
48 0.730364 2 C pz 118 -0.673988 4 Cl pz
79 -0.641534 3 Cl py 122 0.639905 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991882D-01
MO Center= 3.4D-01, 1.8D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.370664 2 C pz 52 -0.728882 2 C pz
83 0.653183 3 Cl pz 118 0.494483 4 Cl pz
93 0.441734 3 Cl d -2 47 -0.428435 2 C py
25 0.424223 1 S pz 117 -0.380211 4 Cl py
131 0.365302 4 Cl d 1 44 -0.356389 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063052D-01
MO Center= 2.5D-01, 2.2D-02, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.757012 2 C s 22 -4.246004 1 S s
136 1.852702 5 H s 84 -1.825745 3 Cl s
119 -1.828742 4 Cl s 51 -1.164918 2 C py
20 -0.972745 1 S py 6 0.914347 1 S s
24 0.915109 1 S py 23 -0.772930 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445064D-01
MO Center= 6.3D-01, 5.1D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.574016 3 Cl s 48 0.547168 2 C pz
117 -0.520006 4 Cl py 119 -0.495349 4 Cl s
97 0.488158 3 Cl d 2 129 0.435944 4 Cl d -1
83 0.390347 3 Cl pz 82 0.366166 3 Cl py
21 0.347542 1 S pz 86 -0.296474 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.564467D-01
MO Center= 1.5D-01, 9.8D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.476649 1 S s 49 3.455160 2 C s
84 -3.040121 3 Cl s 119 -3.041709 4 Cl s
50 1.117375 2 C px 46 1.103651 2 C px
136 -1.013665 5 H s 19 0.988179 1 S px
51 -0.860290 2 C py 6 -0.713438 1 S s
Vector 70 Occ=0.000000D+00 E= 7.705953D-01
MO Center= 2.9D-01, 2.7D-01, -9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.176588 3 Cl s 119 -2.163912 4 Cl s
48 1.759023 2 C pz 118 0.836622 4 Cl pz
83 0.759781 3 Cl pz 116 0.679548 4 Cl px
81 -0.675701 3 Cl px 87 0.603419 3 Cl pz
47 -0.558241 2 C py 44 -0.473553 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.068437D-01
MO Center= -1.0D+00, -4.1D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.400701 2 C s 6 -2.660468 1 S s
84 -2.288376 3 Cl s 119 -2.236319 4 Cl s
22 1.732601 1 S s 50 1.636774 2 C px
46 -1.515907 2 C px 51 -1.357280 2 C py
5 1.059846 1 S s 24 0.719101 1 S py
Vector 72 Occ=0.000000D+00 E= 8.747330D-01
MO Center= -9.8D-02, -1.3D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.883034 1 S pz 83 -0.760927 3 Cl pz
84 -0.734445 3 Cl s 81 -0.722849 3 Cl px
116 0.714937 4 Cl px 25 -0.709417 1 S pz
119 0.703683 4 Cl s 48 -0.677967 2 C pz
85 0.613022 3 Cl px 120 -0.604762 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807225D-01
MO Center= -8.0D-02, 4.3D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.030038 2 C s 6 -2.712826 1 S s
46 -2.238210 2 C px 84 -1.309201 3 Cl s
119 -1.285580 4 Cl s 22 -1.212221 1 S s
51 -1.121755 2 C py 16 -0.792388 1 S px
19 -0.788251 1 S px 20 -0.720281 1 S py
Vector 74 Occ=0.000000D+00 E= 8.912374D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.032982 2 C s 84 -6.106939 3 Cl s
119 -6.110388 4 Cl s 22 -2.608073 1 S s
51 -2.598192 2 C py 47 -2.124098 2 C py
6 -2.058093 1 S s 87 -1.420826 3 Cl pz
122 1.079226 4 Cl pz 120 0.954832 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.970590D-01
MO Center= 6.0D-01, 1.2D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.628241 3 Cl s 119 -1.551647 4 Cl s
48 0.897093 2 C pz 81 -0.705367 3 Cl px
116 0.706693 4 Cl px 117 -0.552130 4 Cl py
122 0.550025 4 Cl pz 96 0.509450 3 Cl d 1
87 0.500669 3 Cl pz 82 0.488539 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.578046D-01
MO Center= -3.2D-01, 3.6D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.145916 2 C s 84 -2.093722 3 Cl s
119 -2.097333 4 Cl s 50 1.602566 2 C px
24 1.239657 1 S py 45 1.143730 2 C s
20 -1.098130 1 S py 46 -1.086561 2 C px
134 -0.995047 5 H s 136 0.664229 5 H s
Vector 77 Occ=0.000000D+00 E= 9.657215D-01
MO Center= -1.4D-01, 3.0D-01, -7.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.369430 4 Cl s 84 2.171282 3 Cl s
52 1.985473 2 C pz 48 -1.858660 2 C pz
103 1.155594 4 Cl s 68 -1.135618 3 Cl s
51 -0.680753 2 C py 121 -0.658642 4 Cl py
44 0.633237 2 C pz 21 0.624019 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.781600D-01
MO Center= -5.2D-01, 3.6D-02, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.461633 2 C s 84 -2.860481 3 Cl s
6 -2.722959 1 S s 119 -2.689489 4 Cl s
22 2.004187 1 S s 46 -1.717370 2 C px
50 1.646491 2 C px 134 1.243565 5 H s
45 1.192717 2 C s 135 -1.156790 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040380D+00
MO Center= -1.5D+00, -6.9D-02, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.899799 2 C s 6 -4.854785 1 S s
119 -4.061695 4 Cl s 84 -4.037585 3 Cl s
22 -3.377666 1 S s 51 -3.135415 2 C py
5 2.067389 1 S s 19 -1.797306 1 S px
52 -0.984942 2 C pz 122 0.843497 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.062079D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.392839 3 Cl s 119 -1.222857 4 Cl s
142 1.080246 5 H pz 52 1.067110 2 C pz
48 -0.850976 2 C pz 32 0.555108 1 S d -1
118 0.540422 4 Cl pz 68 -0.490625 3 Cl s
103 0.488003 4 Cl s 82 -0.399600 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108869D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.487999 2 C s 119 -4.701288 4 Cl s
84 -4.667287 3 Cl s 51 -2.352437 2 C py
50 1.771889 2 C px 87 -1.209657 3 Cl pz
22 -1.123137 1 S s 46 -1.125929 2 C px
6 -1.117362 1 S s 140 -1.076348 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187745D+00
MO Center= -3.6D-01, 2.4D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.570984 2 C s 22 -6.600550 1 S s
45 -4.894296 2 C s 51 -2.749968 2 C py
6 2.594982 1 S s 23 -2.499509 1 S px
84 -2.336622 3 Cl s 119 -2.320233 4 Cl s
41 1.998388 2 C s 19 1.278542 1 S px
Vector 83 Occ=0.000000D+00 E= 1.265255D+00
MO Center= -7.4D-02, 2.7D-01, -9.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.762833 2 C s 22 -2.609969 1 S s
84 -2.096694 3 Cl s 119 -2.065587 4 Cl s
51 -1.561504 2 C py 47 -1.347010 2 C py
45 -0.781102 2 C s 62 -0.778040 2 C d 2
23 -0.743529 1 S px 103 -0.733681 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300471D+00
MO Center= 2.6D-01, 3.9D-01, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.508856 3 Cl s 119 -2.491763 4 Cl s
68 -1.695953 3 Cl s 103 1.686768 4 Cl s
67 1.407132 3 Cl s 102 -1.404719 4 Cl s
52 1.081286 2 C pz 87 0.932341 3 Cl pz
61 -0.861448 2 C d 1 122 0.752669 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311585D+00
MO Center= -5.1D-02, 2.7D-01, -9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.193207 3 Cl s 119 -1.151113 4 Cl s
67 1.034967 3 Cl s 102 -1.025697 4 Cl s
68 -0.987500 3 Cl s 103 0.978783 4 Cl s
59 -0.765705 2 C d -1 48 0.713264 2 C pz
87 0.613382 3 Cl pz 83 -0.546597 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.318208D+00
MO Center= 1.4D-02, 4.0D-01, -7.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.883227 2 C s 60 -0.814443 2 C d 0
62 0.749947 2 C d 2 58 -0.562474 2 C d -2
68 0.565264 3 Cl s 103 0.509447 4 Cl s
81 -0.491013 3 Cl px 116 -0.470892 4 Cl px
45 -0.458611 2 C s 67 -0.456584 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.444885D+00
MO Center= 6.3D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.907687 2 C s 6 -3.987940 1 S s
68 -2.314893 3 Cl s 103 -2.305206 4 Cl s
47 -1.981416 2 C py 49 1.708529 2 C s
16 -1.678398 1 S px 41 -1.645514 2 C s
46 -1.380542 2 C px 67 1.313577 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507949D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.992143 2 C s 46 -3.327416 2 C px
17 -2.546427 1 S py 119 -2.289216 4 Cl s
84 -2.267056 3 Cl s 135 -1.918012 5 H s
141 -1.870686 5 H py 134 -1.832467 5 H s
103 1.647210 4 Cl s 68 1.610775 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529492D+00
MO Center= 1.1D-01, 4.8D-01, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.614725 2 C pz 68 3.399178 3 Cl s
103 -3.278806 4 Cl s 61 -1.577784 2 C d 1
84 -1.515941 3 Cl s 52 -1.505832 2 C pz
119 1.502397 4 Cl s 83 1.244756 3 Cl pz
67 -1.151623 3 Cl s 47 -1.143038 2 C py
Vector 90 Occ=0.000000D+00 E= 1.545773D+00
MO Center= -4.9D-01, -3.8D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.916953 2 C s 6 3.011075 1 S s
22 -2.934819 1 S s 103 -2.696183 4 Cl s
46 2.682114 2 C px 68 -2.602012 3 Cl s
45 2.155582 2 C s 135 -2.132303 5 H s
141 -1.809779 5 H py 134 -1.537212 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918327D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.032198 1 S pz 15 -1.721148 1 S pz
21 -1.279002 1 S pz 17 -0.669221 1 S py
48 -0.668030 2 C pz 25 0.661973 1 S pz
14 0.565865 1 S py 20 0.423412 1 S py
12 0.392831 1 S pz 68 -0.348277 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978391D+00
MO Center= -1.8D+00, -2.8D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.623179 2 C s 17 2.452926 1 S py
6 -2.116884 1 S s 84 -2.021225 3 Cl s
119 -2.021927 4 Cl s 16 -1.855466 1 S px
134 1.566388 5 H s 14 -1.455193 1 S py
20 -1.371500 1 S py 13 1.144033 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121116D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.691708 1 S s 16 2.609307 1 S px
45 -2.396449 2 C s 17 2.257328 1 S py
6 2.085110 1 S s 46 1.556728 2 C px
13 -1.481411 1 S px 49 1.165061 2 C s
14 -1.085938 1 S py 50 -1.069224 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402935D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.720879 1 S d -1 119 -0.571023 4 Cl s
32 -0.538855 1 S d -1 29 0.525237 1 S d 1
28 0.511065 1 S d 0 84 0.506293 3 Cl s
52 0.412159 2 C pz 33 -0.391087 1 S d 0
34 -0.387261 1 S d 1 30 0.284875 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406628D+00
MO Center= -1.5D+00, -7.7D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.056076 2 C s 6 1.074591 1 S s
134 -0.900587 5 H s 84 -0.857352 3 Cl s
119 -0.808426 4 Cl s 28 0.706601 1 S d 0
33 -0.651568 1 S d 0 27 -0.642781 1 S d -1
32 0.626111 1 S d -1 51 -0.614351 2 C py
Vector 96 Occ=0.000000D+00 E= 2.428633D+00
MO Center= -1.2D+00, -8.8D-02, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.769193 1 S d 1 34 -0.604465 1 S d 1
75 0.488479 3 Cl px 110 -0.488154 4 Cl px
27 -0.467143 1 S d -1 78 -0.467504 3 Cl px
113 0.466519 4 Cl px 32 0.378324 1 S d -1
48 -0.339064 2 C pz 81 0.308925 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470268D+00
MO Center= 7.4D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.245068 3 Cl py 76 1.170458 3 Cl py
115 1.130304 4 Cl pz 112 -1.056323 4 Cl pz
82 0.786668 3 Cl py 118 -0.749491 4 Cl pz
114 0.724421 4 Cl py 111 -0.685998 4 Cl py
78 0.604504 3 Cl px 113 -0.588743 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482169D+00
MO Center= 6.5D-01, 4.0D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.090338 4 Cl py 79 1.056607 3 Cl py
111 -1.023605 4 Cl py 49 1.013745 2 C s
76 -0.990955 3 Cl py 78 0.838713 3 Cl px
113 0.834422 4 Cl px 75 -0.782395 3 Cl px
110 -0.778611 4 Cl px 117 -0.655632 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.500884D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.842165 1 S d 2 30 0.770890 1 S d 2
45 0.655646 2 C s 16 -0.536441 1 S px
47 -0.517257 2 C py 6 -0.477882 1 S s
26 -0.476914 1 S d -2 49 -0.476840 2 C s
134 -0.423141 5 H s 135 0.393249 5 H s
Vector 100 Occ=0.000000D+00 E= 2.506062D+00
MO Center= 6.0D-01, 5.3D-02, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.269417 4 Cl py 80 1.174430 3 Cl pz
111 1.129818 4 Cl py 77 -1.035148 3 Cl pz
79 0.697358 3 Cl py 117 0.680437 4 Cl py
76 -0.626142 3 Cl py 83 -0.624318 3 Cl pz
115 0.551685 4 Cl pz 78 0.480194 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.518950D+00
MO Center= 4.7D-01, -8.8D-03, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.020658 2 C s 22 -1.072757 1 S s
78 -1.044932 3 Cl px 113 -1.049829 4 Cl px
110 0.951351 4 Cl px 75 0.946370 3 Cl px
79 0.882920 3 Cl py 76 -0.814124 3 Cl py
84 -0.714737 3 Cl s 119 -0.705232 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569290D+00
MO Center= 2.7D-03, -6.3D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.410563 2 C s 134 1.343434 5 H s
17 1.073530 1 S py 46 0.915227 2 C px
80 -0.818109 3 Cl pz 115 0.750445 4 Cl pz
45 -0.714204 2 C s 77 0.700853 3 Cl pz
31 0.675910 1 S d -2 112 -0.650669 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599412D+00
MO Center= 6.8D-01, 4.2D-02, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.985181 3 Cl px 113 0.987209 4 Cl px
48 0.951703 2 C pz 119 0.954128 4 Cl s
52 -0.920554 2 C pz 84 -0.867532 3 Cl s
80 0.791555 3 Cl pz 75 0.776665 3 Cl px
110 -0.776928 4 Cl px 115 0.751839 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605740D+00
MO Center= 1.3D-01, 5.2D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.435386 2 C s 84 -1.477207 3 Cl s
119 -1.394350 4 Cl s 50 0.958136 2 C px
134 -0.915773 5 H s 46 -0.867125 2 C px
17 -0.842629 1 S py 31 -0.773295 1 S d -2
51 -0.685602 2 C py 24 0.660864 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618128D+00
MO Center= 3.7D-01, -1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.328412 1 S s 49 -1.220239 2 C s
80 -0.654119 3 Cl pz 114 -0.583399 4 Cl py
77 0.548992 3 Cl pz 31 -0.522953 1 S d -2
135 -0.510235 5 H s 111 0.495082 4 Cl py
92 0.453352 3 Cl d 2 45 0.418446 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620235D+00
MO Center= 7.1D-01, 1.2D-01, -7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.577269 3 Cl d 2 78 0.487935 3 Cl px
113 -0.487396 4 Cl px 127 -0.449845 4 Cl d 2
126 -0.413573 4 Cl d 1 75 -0.403419 3 Cl px
110 0.401736 4 Cl px 97 -0.390194 3 Cl d 2
124 0.391297 4 Cl d -1 91 -0.383789 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.632554D+00
MO Center= 5.7D-01, 1.3D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.835141 2 C pz 113 0.675572 4 Cl px
78 -0.671864 3 Cl px 110 -0.527165 4 Cl px
75 0.524008 3 Cl px 89 0.439999 3 Cl d -1
88 0.420235 3 Cl d -2 124 0.419657 4 Cl d -1
68 0.379260 3 Cl s 103 -0.376955 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695888D+00
MO Center= 9.7D-02, 7.5D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.472821 2 C s 49 -1.458383 2 C s
17 -1.288464 1 S py 134 -1.182598 5 H s
84 1.042354 3 Cl s 119 1.040178 4 Cl s
46 -0.983977 2 C px 6 -0.958040 1 S s
16 -0.942763 1 S px 31 -0.786129 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.714172D+00
MO Center= 5.8D-01, 8.6D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.566284 4 Cl d 2 89 0.497427 3 Cl d -1
48 -0.491052 2 C pz 132 -0.434215 4 Cl d 2
119 -0.397999 4 Cl s 94 -0.393861 3 Cl d -1
84 0.363376 3 Cl s 88 -0.348206 3 Cl d -2
29 0.340771 1 S d 1 126 -0.338040 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740775D+00
MO Center= 4.1D-01, -1.4D-02, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.710949 2 C s 6 -1.768083 1 S s
22 -1.731368 1 S s 84 -1.384955 3 Cl s
119 -1.376102 4 Cl s 47 -1.109243 2 C py
51 -0.974436 2 C py 45 0.926984 2 C s
16 -0.869214 1 S px 134 0.785539 5 H s
Vector 111 Occ=0.000000D+00 E= 2.752894D+00
MO Center= 6.2D-01, 1.1D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.532167 2 C s 84 -2.359206 3 Cl s
119 -2.354197 4 Cl s 46 -1.314819 2 C px
6 -1.299513 1 S s 51 -1.125410 2 C py
50 1.011672 2 C px 134 0.889518 5 H s
135 -0.790666 5 H s 20 -0.679715 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788658D+00
MO Center= 6.4D-01, 1.6D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.234966 2 C pz 103 -0.639597 4 Cl s
52 -0.634721 2 C pz 68 0.633994 3 Cl s
125 -0.589065 4 Cl d 0 115 0.525429 4 Cl pz
80 0.488828 3 Cl pz 130 0.483315 4 Cl d 0
84 -0.458021 3 Cl s 91 -0.438326 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.806150D+00
MO Center= 6.2D-01, 1.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.232571 2 C pz 103 -0.846842 4 Cl s
68 0.836407 3 Cl s 83 0.662251 3 Cl pz
119 -0.610919 4 Cl s 84 0.576641 3 Cl s
90 -0.579042 3 Cl d 0 95 0.543475 3 Cl d 0
118 0.512061 4 Cl pz 124 -0.490720 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856993D+00
MO Center= -5.9D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.413664 5 H s 6 -2.018633 1 S s
49 1.989545 2 C s 45 1.798368 2 C s
133 -1.141840 5 H s 135 -1.087524 5 H s
84 -1.081789 3 Cl s 119 -1.076316 4 Cl s
47 -0.842555 2 C py 19 -0.757950 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942739D+00
MO Center= -2.4D-01, -3.2D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.733069 2 C s 134 -2.533043 5 H s
45 2.316964 2 C s 17 -1.510053 1 S py
68 -1.375252 3 Cl s 103 -1.348327 4 Cl s
47 -1.229859 2 C py 22 -1.171590 1 S s
141 -0.930823 5 H py 133 0.880026 5 H s
Vector 116 Occ=0.000000D+00 E= 3.185323D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.893889 2 C s 45 3.581868 2 C s
6 -1.658253 1 S s 22 1.657059 1 S s
43 -1.584886 2 C py 16 -1.405613 1 S px
39 1.076721 2 C py 84 1.052410 3 Cl s
119 1.046852 4 Cl s 68 -0.813641 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.366156D+00
MO Center= -7.9D-02, 5.1D-01, -3.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.793943 2 C px 103 -1.240814 4 Cl s
38 -1.161160 2 C px 68 -1.163775 3 Cl s
6 1.041221 1 S s 80 -0.996330 3 Cl pz
45 0.973284 2 C s 16 0.856885 1 S px
46 0.824252 2 C px 115 0.824002 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380824D+00
MO Center= 2.8D-02, 5.4D-01, -2.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.633711 2 C pz 68 1.599142 3 Cl s
103 -1.522016 4 Cl s 80 1.178386 3 Cl pz
40 -1.099826 2 C pz 61 -1.074509 2 C d 1
48 0.976030 2 C pz 78 -0.860181 3 Cl px
113 0.845751 4 Cl px 115 0.798200 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586791D+00
MO Center= -1.9D-01, 5.3D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.907282 2 C s 57 -1.019203 2 C d 2
45 -0.781061 2 C s 62 0.731001 2 C d 2
84 -0.695096 3 Cl s 119 -0.692164 4 Cl s
22 -0.662238 1 S s 51 -0.514595 2 C py
47 0.443438 2 C py 54 0.408125 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639208D+00
MO Center= -1.7D-01, 6.4D-01, 3.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.902832 2 C d 0 46 0.635298 2 C px
49 -0.636964 2 C s 58 -0.601167 2 C d -2
103 -0.557020 4 Cl s 60 -0.539112 2 C d 0
115 0.509797 4 Cl pz 80 -0.484304 3 Cl pz
119 0.479883 4 Cl s 42 0.444204 2 C px
Vector 121 Occ=0.000000D+00 E= 3.642211D+00
MO Center= -1.4D-01, 6.6D-01, 1.9D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.896822 2 C pz 68 0.838150 3 Cl s
59 -0.799531 2 C d -1 103 -0.744406 4 Cl s
54 0.728461 2 C d -1 56 -0.692868 2 C d 1
80 0.497356 3 Cl pz 78 -0.489093 3 Cl px
113 0.485364 4 Cl px 60 -0.441448 2 C d 0
Vector 122 Occ=0.000000D+00 E= 3.729632D+00
MO Center= -1.7D-01, 6.3D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.679697 2 C px 6 1.549556 1 S s
58 -1.149745 2 C d -2 53 1.029323 2 C d -2
22 -0.830079 1 S s 16 0.746385 1 S px
68 -0.743095 3 Cl s 103 -0.715389 4 Cl s
84 0.704023 3 Cl s 119 0.686645 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.740151D+00
MO Center= -1.7D-01, 6.4D-01, 1.8D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.066674 2 C pz 56 0.793612 2 C d 1
61 -0.696757 2 C d 1 54 0.674317 2 C d -1
103 -0.669662 4 Cl s 68 0.617663 3 Cl s
59 -0.612854 2 C d -1 55 0.414081 2 C d 0
60 -0.369004 2 C d 0 47 -0.342885 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937339D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.187318 5 H pz 142 -0.785079 5 H pz
84 -0.647646 3 Cl s 119 0.606538 4 Cl s
138 -0.387037 5 H py 52 -0.353794 2 C pz
141 0.255369 5 H py 21 0.228964 1 S pz
118 -0.145956 4 Cl pz 83 -0.134155 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997837D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.569680 2 C s 6 -1.607667 1 S s
137 1.087946 5 H px 84 -1.012726 3 Cl s
119 -1.008594 4 Cl s 140 -0.832271 5 H px
141 0.735322 5 H py 135 0.695250 5 H s
138 -0.605567 5 H py 51 -0.576594 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087779D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.865827 2 C s 84 -1.809096 3 Cl s
119 -1.813736 4 Cl s 22 -1.310980 1 S s
135 -1.223208 5 H s 141 -1.144585 5 H py
51 -1.132486 2 C py 138 1.067428 5 H py
137 0.581730 5 H px 47 -0.548328 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266603D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015892 1 S s 49 -2.836522 2 C s
3 -2.562212 1 S s 5 -1.887133 1 S s
84 1.082496 3 Cl s 119 1.079968 4 Cl s
6 0.994473 1 S s 51 0.724870 2 C py
2 0.456620 1 S s 134 0.341278 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012390D+01
MO Center= 7.9D-01, 2.4D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.614910 3 Cl s 65 -2.202847 3 Cl s
101 -1.806411 4 Cl s 67 -1.664676 3 Cl s
100 1.522560 4 Cl s 68 1.372973 3 Cl s
102 1.137375 4 Cl s 84 -1.109137 3 Cl s
119 1.108951 4 Cl s 103 -0.884472 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012495D+01
MO Center= 8.0D-01, -8.4D-02, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.617992 4 Cl s 100 -2.203443 4 Cl s
49 -2.008964 2 C s 66 1.811067 3 Cl s
102 -1.699241 4 Cl s 22 1.565104 1 S s
103 1.538720 4 Cl s 65 -1.523489 3 Cl s
67 -1.188079 3 Cl s 68 1.129124 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769626D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.310081 1 S pz 9 -1.152756 1 S pz
15 -0.910530 1 S pz 18 0.592451 1 S pz
11 -0.428248 1 S py 8 0.376822 1 S py
21 -0.343177 1 S pz 14 0.297632 1 S py
17 -0.193698 1 S py 25 0.183151 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778495D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.452222 2 C s 11 1.085300 1 S py
8 -0.949403 1 S py 10 -0.785525 1 S px
14 -0.788199 1 S py 17 0.690793 1 S py
7 0.686880 1 S px 84 -0.576092 3 Cl s
119 -0.575508 4 Cl s 13 0.570660 1 S px
Vector 132 Occ=0.000000D+00 E= 1.794143D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161357 1 S px 7 -1.003320 1 S px
16 0.932313 1 S px 13 -0.920632 1 S px
45 -0.882141 2 C s 11 0.761132 1 S py
6 0.734958 1 S s 17 0.698698 1 S py
22 -0.687784 1 S s 8 -0.657583 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365688D+01
MO Center= -1.9D-01, 6.8D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182417 2 C s 36 2.026368 2 C s
49 1.943640 2 C s 45 -0.853687 2 C s
22 -0.809865 1 S s 41 0.586224 2 C s
84 -0.548191 3 Cl s 119 -0.546454 4 Cl s
51 -0.409098 2 C py 23 -0.278109 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612686D+01
MO Center= 7.9D-01, 7.6D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.133854 3 Cl py 70 2.111908 3 Cl py
109 -1.900620 4 Cl pz 106 -1.880886 4 Cl pz
76 -1.498049 3 Cl py 112 1.332231 4 Cl pz
108 -1.285511 4 Cl py 105 -1.272410 4 Cl py
111 0.903891 4 Cl py 72 -0.845942 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619663D+01
MO Center= 8.0D-01, 6.1D-02, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.206492 3 Cl py 108 2.204030 4 Cl py
70 2.185233 3 Cl py 105 2.182830 4 Cl py
76 -1.557113 3 Cl py 111 -1.555901 4 Cl py
49 0.917918 2 C s 79 0.822978 3 Cl py
107 0.824463 4 Cl px 114 0.824000 4 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621282D+01
MO Center= 7.9D-01, 9.4D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.708984 4 Cl py 105 -1.692798 4 Cl py
72 1.655032 3 Cl px 69 1.639323 3 Cl px
107 -1.594825 4 Cl px 104 -1.579684 4 Cl px
74 1.408833 3 Cl pz 71 1.395390 3 Cl pz
73 1.209670 3 Cl py 111 1.207894 4 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625141D+01
MO Center= 8.0D-01, 7.7D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.075321 3 Cl px 107 2.073357 4 Cl px
69 2.056371 3 Cl px 104 2.054411 4 Cl px
75 -1.470239 3 Cl px 110 -1.468748 4 Cl px
109 -1.267017 4 Cl pz 106 -1.255692 4 Cl pz
73 -0.961416 3 Cl py 70 -0.952707 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701692D+01
MO Center= 7.8D-01, 8.2D-02, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.845686 3 Cl pz 74 1.849006 3 Cl pz
104 1.668186 4 Cl px 107 1.671327 4 Cl px
69 -1.625847 3 Cl px 72 -1.628888 3 Cl px
106 1.502464 4 Cl pz 109 1.505293 4 Cl pz
77 -1.400508 3 Cl pz 110 -1.263043 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727662D+01
MO Center= 7.8D-01, 9.8D-02, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.293904 3 Cl pz 74 2.293287 3 Cl pz
106 -1.963789 4 Cl pz 109 -1.963340 4 Cl pz
77 -1.759859 3 Cl pz 112 1.505391 4 Cl pz
80 1.195414 3 Cl pz 45 -1.108857 2 C s
105 1.094685 4 Cl py 108 1.094329 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895683D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880637 1 S s 1 -1.538789 1 S s
3 -1.365227 1 S s 4 0.911457 1 S s
49 -0.638877 2 C s 5 -0.415502 1 S s
84 0.251765 3 Cl s 119 0.251195 4 Cl s
6 0.229295 1 S s 51 0.164207 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162249D+02
MO Center= 7.9D-01, 9.0D-02, -2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.375720 3 Cl s 99 -1.336513 4 Cl s
63 -1.106345 3 Cl s 98 1.074818 4 Cl s
65 -1.042976 3 Cl s 100 1.013227 4 Cl s
66 0.711884 3 Cl s 101 -0.691530 4 Cl s
67 -0.331326 3 Cl s 102 0.321511 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162341D+02
MO Center= 7.9D-01, 6.4D-02, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.375795 4 Cl s 64 1.336597 3 Cl s
98 -1.106361 4 Cl s 63 -1.074835 3 Cl s
100 -1.043456 4 Cl s 65 -1.013752 3 Cl s
101 0.713202 4 Cl s 66 0.692947 3 Cl s
49 -0.458352 2 C s 22 0.365035 1 S s
center of mass
--------------
x = -0.07537947 y = 0.12302851 z = -0.30640900
moments of inertia (a.u.)
------------------
567.283678405772 -45.990160042947 -15.178454340555
-45.990160042947 1007.276933453419 146.643964693767
-15.178454340555 146.643964693767 597.711019357255
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.012287 3.583506 3.583506 -7.154726
1 0 1 0 -0.726750 -3.173731 -3.173731 5.620712
1 0 0 1 0.105052 9.002595 9.002595 -17.900139
2 2 0 0 -42.117322 -151.700282 -151.700282 261.283241
2 1 1 0 0.444634 -12.661352 -12.661352 25.767339
2 1 0 1 0.112238 -5.398272 -5.398272 10.908782
2 0 2 0 -38.915130 -40.966228 -40.966228 43.017326
2 0 1 1 1.531516 36.636713 36.636713 -71.741911
2 0 0 2 -42.430876 -142.958450 -142.958450 243.486024
Line search:
step= 1.00 grad=-4.5D-05 hess= 1.1D-05 energy= -1357.286853 mode=downhill
new step= 1.97 predicted energy= -1357.286864
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 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76212924 -0.14618397 -0.21797885
2 C 6.0000 -0.18868280 0.67722357 0.03510264
3 Cl 17.0000 0.78295316 0.52313592 -1.55738196
4 Cl 17.0000 0.81083539 -0.36389421 1.23700187
5 H 1.0000 -1.42323826 -1.39241482 -0.63471791
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.7188308812
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.9069438835 5.7430513621 -17.6844813510
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 681.1
Time prior to 1st pass: 681.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2867972685 -1.61D+03 5.31D-04 1.28D-04 682.5
d= 0,ls=0.0,diis 2 -1357.2868261929 -2.89D-05 6.83D-05 9.82D-06 683.8
d= 0,ls=0.0,diis 3 -1357.2868274173 -1.22D-06 3.14D-05 1.14D-05 685.2
d= 0,ls=0.0,diis 4 -1357.2868289404 -1.52D-06 9.79D-06 4.42D-07 686.5
d= 0,ls=0.0,diis 5 -1357.2868290402 -9.98D-08 6.39D-06 8.14D-08 687.8
Total DFT energy = -1357.286829040160
One electron energy = -2380.093098739424
Coulomb energy = 862.156599046711
Exchange-Corr. energy = -88.069160228636
Nuclear repulsion energy = 248.718830881190
Numeric. integr. density = 58.000003406597
Total iterative time = 6.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024814D+02
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024805D+02
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972712D+01
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045059D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564188 2 C s 37 0.464336 2 C s
49 0.029207 2 C s
Vector 5 Occ=2.000000D+00 E=-9.623265D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616096 3 Cl s 65 0.496339 3 Cl s
64 -0.327297 3 Cl s 63 -0.121983 3 Cl s
67 0.050286 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622312D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616097 4 Cl s 100 0.496341 4 Cl s
99 -0.327298 4 Cl s 98 -0.121983 4 Cl s
102 0.050280 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092623D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598031 1 S s 3 0.515969 1 S s
2 -0.320414 1 S s 1 -0.119723 1 S s
5 0.046383 1 S s 49 0.037067 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347639D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060662 3 Cl pz 69 -0.632860 3 Cl px
74 0.287520 3 Cl pz 72 -0.171554 3 Cl px
70 0.087803 3 Cl py 77 0.039596 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346667D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.806422 4 Cl pz 105 -0.678351 4 Cl py
104 0.650197 4 Cl px 109 0.218602 4 Cl pz
108 -0.183882 4 Cl py 107 0.176252 4 Cl px
112 0.030092 4 Cl pz 111 -0.025338 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.342116D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.919016 3 Cl px 71 0.596263 3 Cl pz
70 -0.578839 3 Cl py 72 0.249021 3 Cl px
74 0.161568 3 Cl pz 73 -0.156844 3 Cl py
75 0.033201 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341985D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091967 3 Cl py 69 0.538125 3 Cl px
73 0.295881 3 Cl py 71 0.230676 3 Cl pz
72 0.145814 3 Cl px 74 0.062502 3 Cl pz
76 0.039454 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341171D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.918851 4 Cl px 106 -0.825136 4 Cl pz
107 0.248977 4 Cl px 109 -0.223584 4 Cl pz
105 -0.100200 4 Cl py 110 0.033195 4 Cl px
112 -0.029812 4 Cl pz 108 -0.027149 4 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341042D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.031690 4 Cl py 104 0.517310 4 Cl px
106 0.450763 4 Cl pz 108 0.279547 4 Cl py
107 0.140174 4 Cl px 109 0.122141 4 Cl pz
111 0.037285 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014326D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.640935 1 S py 8 0.342782 1 S py
10 0.217435 1 S px 12 0.209898 1 S pz
7 0.116326 1 S px 9 0.112256 1 S pz
14 0.050774 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011256D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674470 1 S px 7 0.361062 1 S px
11 -0.204539 1 S py 8 -0.109459 1 S py
12 -0.074639 1 S pz 13 0.052522 1 S px
9 -0.039945 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008029D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673101 1 S pz 9 0.360630 1 S pz
11 -0.222782 1 S py 8 -0.119361 1 S py
15 0.050396 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.824256D-01
MO Center= 3.2D-01, 1.7D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.348511 3 Cl s 102 0.337138 4 Cl s
68 0.319434 3 Cl s 103 0.309211 4 Cl s
49 -0.285722 2 C s 41 0.238084 2 C s
66 -0.236993 3 Cl s 101 -0.229342 4 Cl s
5 0.175091 1 S s 22 0.130198 1 S s
Vector 18 Occ=2.000000D+00 E=-7.118367D-01
MO Center= 7.2D-01, 1.1D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.446542 4 Cl s 67 0.436335 3 Cl s
103 -0.406832 4 Cl s 68 0.397473 3 Cl s
101 0.299079 4 Cl s 66 -0.292178 3 Cl s
100 0.148708 4 Cl s 65 -0.145274 3 Cl s
99 -0.075535 4 Cl s 64 0.073788 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.559765D-01
MO Center= -1.0D+00, -1.4D-01, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.544209 1 S s 6 0.344698 1 S s
4 -0.311915 1 S s 67 -0.204771 3 Cl s
102 -0.203158 4 Cl s 68 -0.193672 3 Cl s
103 -0.191919 4 Cl s 3 -0.168815 1 S s
66 0.136151 3 Cl s 101 0.135082 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636621D-01
MO Center= -3.3D-01, -1.8D-02, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367831 2 C s 45 0.323876 2 C s
5 -0.226640 1 S s 49 -0.227669 2 C s
68 -0.197463 3 Cl s 103 -0.195440 4 Cl s
67 -0.177970 3 Cl s 6 -0.176767 1 S s
102 -0.176627 4 Cl s 17 0.139045 1 S py
Vector 21 Occ=2.000000D+00 E=-3.265890D-01
MO Center= -6.6D-01, -1.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.294309 1 S py 80 -0.185462 3 Cl pz
134 -0.177033 5 H s 42 -0.173108 2 C px
115 0.168087 4 Cl pz 14 0.159566 1 S py
6 0.131528 1 S s 71 0.121033 3 Cl pz
46 -0.117476 2 C px 133 -0.117629 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930701D-01
MO Center= 3.9D-01, 1.7D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.233847 3 Cl px 113 -0.232603 4 Cl px
44 0.205006 2 C pz 80 -0.187345 3 Cl pz
114 0.155387 4 Cl py 48 0.154573 2 C pz
69 -0.149420 3 Cl px 104 0.148774 4 Cl px
18 0.136971 1 S pz 40 0.124073 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.656744D-01
MO Center= -3.3D-01, 1.2D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.291065 2 C s 16 0.268582 1 S px
6 -0.225352 1 S s 114 -0.220543 4 Cl py
79 -0.194104 3 Cl py 5 -0.159781 1 S s
22 -0.155028 1 S s 13 0.143861 1 S px
105 0.138609 4 Cl py 117 -0.130298 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.327107D-01
MO Center= 2.8D-01, 6.0D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.263839 3 Cl py 115 0.250723 4 Cl pz
49 -0.212513 2 C s 82 0.169287 3 Cl py
6 -0.166645 1 S s 70 -0.163956 3 Cl py
78 -0.162755 3 Cl px 113 -0.161809 4 Cl px
106 -0.158004 4 Cl pz 118 0.157926 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027536D-01
MO Center= 5.7D-01, 3.7D-02, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.346881 4 Cl py 79 -0.305307 3 Cl py
117 0.235350 4 Cl py 82 -0.214696 3 Cl py
105 -0.212148 4 Cl py 70 0.187912 3 Cl py
80 -0.160768 3 Cl pz 111 0.159591 4 Cl py
113 0.156853 4 Cl px 78 -0.153970 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.818923D-01
MO Center= -1.7D-01, 5.0D-02, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308931 1 S px 78 0.303279 3 Cl px
113 0.303364 4 Cl px 81 0.215777 3 Cl px
116 0.215313 4 Cl px 69 -0.186902 3 Cl px
104 -0.186949 4 Cl px 6 -0.171738 1 S s
13 0.160260 1 S px 19 0.155476 1 S px
Vector 27 Occ=2.000000D+00 E=-1.742040D-01
MO Center= 7.1D-01, 1.0D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.381347 4 Cl pz 80 0.282426 3 Cl pz
118 0.274899 4 Cl pz 79 -0.247966 3 Cl py
106 -0.232274 4 Cl pz 83 0.199683 3 Cl pz
82 -0.184016 3 Cl py 112 0.175575 4 Cl pz
71 -0.172295 3 Cl pz 78 0.160043 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.292223D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.502304 1 S pz 21 0.345847 1 S pz
15 0.241848 1 S pz 78 -0.198609 3 Cl px
113 0.199375 4 Cl px 12 -0.166674 1 S pz
17 -0.165052 1 S py 81 -0.153310 3 Cl px
116 0.154051 4 Cl px 69 0.121011 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.892789D-02
MO Center= -5.6D-02, 5.3D-01, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388919 2 C s 47 0.308375 2 C py
43 0.267328 2 C py 49 0.249365 2 C s
22 -0.242698 1 S s 41 0.241659 2 C s
114 -0.226891 4 Cl py 79 -0.196048 3 Cl py
117 -0.187979 4 Cl py 39 0.182672 2 C py
Vector 30 Occ=0.000000D+00 E= 1.291933D-01
MO Center= -2.4D+00, -2.0D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.417000 1 S s 136 -3.867268 5 H s
49 -2.283355 2 C s 23 1.778701 1 S px
24 -0.988765 1 S py 51 0.597418 2 C py
19 -0.554732 1 S px 6 -0.474283 1 S s
135 0.416284 5 H s 25 -0.344183 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612324D-01
MO Center= 1.2D+00, -2.8D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.796795 2 C s 84 -3.623947 3 Cl s
119 -3.548571 4 Cl s 50 2.071302 2 C px
87 -1.726795 3 Cl pz 122 1.410425 4 Cl pz
22 1.378757 1 S s 23 1.284988 1 S px
51 -1.266567 2 C py 85 1.150406 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.633368D-01
MO Center= -1.6D+00, -5.4D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.897747 2 C s 22 -2.892095 1 S s
23 -2.530015 1 S px 136 -1.887779 5 H s
24 -1.672125 1 S py 51 -0.970816 2 C py
50 -0.868995 2 C px 25 -0.531008 1 S pz
119 -0.532912 4 Cl s 84 -0.493092 3 Cl s
Vector 33 Occ=0.000000D+00 E= 1.710581D-01
MO Center= -2.1D+00, 6.2D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.309410 2 C s 22 -6.563938 1 S s
84 -3.165416 3 Cl s 119 -2.554907 4 Cl s
51 -2.500600 2 C py 24 -1.289674 1 S py
136 1.276383 5 H s 50 -1.176877 2 C px
52 -0.990798 2 C pz 19 -0.975606 1 S px
Vector 34 Occ=0.000000D+00 E= 1.714459D-01
MO Center= 7.6D-01, -1.1D-02, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.806532 4 Cl s 84 -2.049205 3 Cl s
87 -1.542851 3 Cl pz 52 -1.411945 2 C pz
122 -1.390454 4 Cl pz 49 -1.251890 2 C s
120 -1.061731 4 Cl px 85 0.878321 3 Cl px
121 0.882238 4 Cl py 51 0.792560 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885194D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.242239 1 S pz 52 -2.054312 2 C pz
84 -1.562975 3 Cl s 119 1.563583 4 Cl s
21 -0.990442 1 S pz 87 -0.808894 3 Cl pz
24 -0.757937 1 S py 121 0.704494 4 Cl py
51 0.657455 2 C py 85 0.554135 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.074291D-01
MO Center= -2.2D-01, 4.3D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.218376 2 C s 22 -6.519550 1 S s
84 -4.162134 3 Cl s 119 -4.123865 4 Cl s
136 3.551919 5 H s 51 -3.344600 2 C py
24 3.273228 1 S py 50 1.440483 2 C px
87 -1.190790 3 Cl pz 23 -1.156208 1 S px
Vector 37 Occ=0.000000D+00 E= 2.186693D-01
MO Center= 8.8D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.017397 2 C s 22 -2.841934 1 S s
119 -1.908390 4 Cl s 84 -1.896589 3 Cl s
51 -1.606337 2 C py 23 -1.402289 1 S px
85 1.220010 3 Cl px 120 1.221157 4 Cl px
45 -0.599990 2 C s 50 -0.566877 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303466D-01
MO Center= 6.5D-01, 1.9D-01, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.334444 3 Cl py 121 -1.279504 4 Cl py
119 0.692401 4 Cl s 84 -0.688709 3 Cl s
122 -0.652424 4 Cl pz 117 0.639754 4 Cl py
82 -0.608622 3 Cl py 52 -0.433495 2 C pz
118 0.217140 4 Cl pz 51 0.169101 2 C py
Vector 39 Occ=0.000000D+00 E= 2.339454D-01
MO Center= -5.2D-01, -3.9D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.490313 5 H s 22 -3.963066 1 S s
24 2.422836 1 S py 49 -1.402878 2 C s
121 1.137282 4 Cl py 20 -1.050095 1 S py
45 1.039373 2 C s 50 -1.002646 2 C px
87 0.982069 3 Cl pz 25 0.815639 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.484609D-01
MO Center= 5.2D-01, 4.4D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.930050 2 C s 22 -8.454424 1 S s
51 -5.366505 2 C py 119 -5.054482 4 Cl s
84 -4.688361 3 Cl s 136 2.783028 5 H s
23 -1.955958 1 S px 122 1.885597 4 Cl pz
86 1.660412 3 Cl py 87 -1.514035 3 Cl pz
Vector 41 Occ=0.000000D+00 E= 2.500775D-01
MO Center= -5.8D-02, 3.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.588043 2 C pz 84 2.369151 3 Cl s
49 -1.858932 2 C s 122 -1.546249 4 Cl pz
85 -1.522409 3 Cl px 120 1.248110 4 Cl px
119 -1.125238 4 Cl s 22 1.096537 1 S s
25 0.931307 1 S pz 87 -0.803848 3 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.573270D-01
MO Center= 7.3D-01, 6.0D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.408994 2 C pz 84 2.302448 3 Cl s
119 -1.825261 4 Cl s 120 -1.209474 4 Cl px
85 1.181022 3 Cl px 25 -1.145364 1 S pz
121 -0.842741 4 Cl py 81 -0.776758 3 Cl px
116 0.772067 4 Cl px 87 0.750262 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.610165D-01
MO Center= -3.8D-01, 1.0D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.134966 2 C s 119 -5.950751 4 Cl s
84 -5.852854 3 Cl s 50 5.769609 2 C px
51 -2.615603 2 C py 24 1.950838 1 S py
136 1.772856 5 H s 87 -1.175514 3 Cl pz
22 1.038169 1 S s 122 1.032394 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.714439D-01
MO Center= -1.0D+00, -4.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.568662 1 S s 49 -10.734925 2 C s
23 3.381336 1 S px 136 -3.045533 5 H s
50 2.204948 2 C px 6 -1.464030 1 S s
51 1.420435 2 C py 45 0.990296 2 C s
119 0.943440 4 Cl s 20 0.841875 1 S py
Vector 45 Occ=0.000000D+00 E= 2.822457D-01
MO Center= -8.5D-01, 3.6D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.288527 2 C s 22 -3.496630 1 S s
135 2.596661 5 H s 23 -1.939719 1 S px
24 -1.814531 1 S py 136 -1.821316 5 H s
84 -1.653421 3 Cl s 20 1.623252 1 S py
119 -1.231123 4 Cl s 121 -1.034909 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879585D-01
MO Center= -3.8D-02, 4.7D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.386612 2 C pz 119 -4.064622 4 Cl s
84 3.779239 3 Cl s 51 -1.677116 2 C py
121 -1.577279 4 Cl py 86 1.376617 3 Cl py
25 -1.284157 1 S pz 85 -1.254017 3 Cl px
120 1.241800 4 Cl px 48 -1.038330 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.023835D-01
MO Center= -8.7D-01, 9.7D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.424772 2 C s 84 -5.568632 3 Cl s
119 -5.496480 4 Cl s 50 5.083382 2 C px
24 2.770233 1 S py 51 -2.405491 2 C py
87 -1.752689 3 Cl pz 136 1.661178 5 H s
19 -1.624290 1 S px 122 1.381347 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288307D-01
MO Center= 3.3D-01, 1.5D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.539620 1 S s 84 -5.830343 3 Cl s
119 -5.437462 4 Cl s 50 4.243973 2 C px
23 3.109450 1 S px 87 -1.813832 3 Cl pz
85 1.372141 3 Cl px 120 1.316259 4 Cl px
19 1.260258 1 S px 135 -1.215152 5 H s
Vector 49 Occ=0.000000D+00 E= 3.397572D-01
MO Center= 5.1D-01, 1.5D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.637598 3 Cl s 119 -7.253872 4 Cl s
52 3.544577 2 C pz 87 2.559712 3 Cl pz
122 1.900215 4 Cl pz 121 -1.584866 4 Cl py
120 1.374287 4 Cl px 85 -1.356862 3 Cl px
103 1.023112 4 Cl s 68 -0.963887 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.730063D-01
MO Center= -7.6D-01, 5.8D-01, 1.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.676631 2 C s 119 -13.723579 4 Cl s
84 -13.404805 3 Cl s 22 -9.795606 1 S s
51 -8.318527 2 C py 87 -2.985301 3 Cl pz
122 2.778716 4 Cl pz 52 -2.543244 2 C pz
120 2.248889 4 Cl px 85 2.125274 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.789218D-01
MO Center= -1.8D+00, -6.7D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.567974 2 C s 22 -4.717783 1 S s
20 -2.374064 1 S py 84 -2.169629 3 Cl s
119 -2.178500 4 Cl s 23 -1.943713 1 S px
51 -1.947753 2 C py 24 1.918705 1 S py
136 1.289105 5 H s 19 1.235617 1 S px
Vector 52 Occ=0.000000D+00 E= 4.963799D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.538249 1 S pz 25 -1.683309 1 S pz
20 -0.914589 1 S py 18 -0.891921 1 S pz
24 0.612137 1 S py 83 0.482861 3 Cl pz
81 -0.435387 3 Cl px 118 0.425668 4 Cl pz
116 0.363793 4 Cl px 17 0.318250 1 S py
Vector 53 Occ=0.000000D+00 E= 4.982647D-01
MO Center= -1.6D+00, -1.9D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.734500 1 S px 22 2.533171 1 S s
49 2.202562 2 C s 119 -1.743439 4 Cl s
50 1.632459 2 C px 84 -1.636950 3 Cl s
23 -0.990272 1 S px 20 0.985340 1 S py
136 -0.946512 5 H s 24 -0.795487 1 S py
Vector 54 Occ=0.000000D+00 E= 5.607015D-01
MO Center= -8.5D-02, -1.1D-01, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.668870 2 C s 119 -3.563825 4 Cl s
51 -1.476148 2 C py 122 1.176413 4 Cl pz
83 -1.163122 3 Cl pz 22 -1.122491 1 S s
120 0.862936 4 Cl px 121 -0.838063 4 Cl py
48 -0.795380 2 C pz 81 0.776889 3 Cl px
Vector 55 Occ=0.000000D+00 E= 5.632831D-01
MO Center= -5.5D-01, -3.9D-02, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.639075 2 C s 84 -7.378251 3 Cl s
119 -6.643930 4 Cl s 22 -4.374706 1 S s
51 -4.343601 2 C py 135 -2.468533 5 H s
87 -1.673733 3 Cl pz 20 -1.639478 1 S py
52 -1.591358 2 C pz 50 1.574864 2 C px
Vector 56 Occ=0.000000D+00 E= 5.792149D-01
MO Center= -9.8D-01, -4.5D-02, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.968478 3 Cl s 52 1.733928 2 C pz
119 -1.485841 4 Cl s 49 -0.775044 2 C s
117 -0.551087 4 Cl py 83 0.467317 3 Cl pz
32 -0.445243 1 S d -1 22 0.414550 1 S s
82 0.409917 3 Cl py 51 -0.330598 2 C py
Vector 57 Occ=0.000000D+00 E= 5.890358D-01
MO Center= 6.6D-01, -1.4D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.608928 1 S s 45 -1.402243 2 C s
83 1.204134 3 Cl pz 135 -1.049798 5 H s
118 -0.936601 4 Cl pz 49 -0.844857 2 C s
117 0.772434 4 Cl py 116 -0.753476 4 Cl px
81 -0.747225 3 Cl px 19 0.732283 1 S px
Vector 58 Occ=0.000000D+00 E= 6.074723D-01
MO Center= 4.5D-01, 2.2D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.312997 3 Cl pz 118 1.240706 4 Cl pz
52 1.154261 2 C pz 84 1.085630 3 Cl s
119 -1.033804 4 Cl s 122 -0.672382 4 Cl pz
87 -0.502880 3 Cl pz 117 -0.499515 4 Cl py
86 0.455082 3 Cl py 80 -0.429938 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.245268D-01
MO Center= -9.3D-01, -3.4D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.398445 2 C s 119 -4.105950 4 Cl s
84 -4.065883 3 Cl s 135 -3.915866 5 H s
20 -3.225072 1 S py 51 -2.581137 2 C py
22 -2.109896 1 S s 136 1.950831 5 H s
24 1.690418 1 S py 21 -1.061084 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.417184D-01
MO Center= 3.9D-01, -1.4D-01, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.544889 2 C s 84 -2.545856 3 Cl s
119 -2.524462 4 Cl s 45 1.527855 2 C s
135 -1.442972 5 H s 117 -1.289304 4 Cl py
51 -1.268952 2 C py 83 -1.235465 3 Cl pz
22 0.981357 1 S s 23 0.819571 1 S px
Vector 61 Occ=0.000000D+00 E= 6.470566D-01
MO Center= 1.9D-01, 9.4D-02, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.542905 2 C s 50 2.155730 2 C px
84 -2.086960 3 Cl s 119 -2.026356 4 Cl s
46 -1.544658 2 C px 6 -1.193296 1 S s
51 -0.926273 2 C py 122 0.911092 4 Cl pz
135 0.905513 5 H s 87 -0.882042 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.505657D-01
MO Center= 4.8D-01, 7.8D-02, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.115008 2 C s 135 -2.000529 5 H s
22 -1.951393 1 S s 136 1.905862 5 H s
20 -1.600332 1 S py 24 1.271481 1 S py
119 -1.225485 4 Cl s 51 -1.218593 2 C py
84 -1.204117 3 Cl s 81 -1.162807 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.562216D-01
MO Center= 7.9D-01, 2.1D-02, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.494705 4 Cl px 81 1.401072 3 Cl px
120 1.202469 4 Cl px 85 -1.131794 3 Cl px
25 0.632837 1 S pz 83 0.632266 3 Cl pz
113 0.598042 4 Cl px 87 -0.562006 3 Cl pz
78 -0.547287 3 Cl px 117 -0.542760 4 Cl py
Vector 64 Occ=0.000000D+00 E= 6.602598D-01
MO Center= 4.8D-01, 1.6D-01, -2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.299802 2 C s 22 -3.907216 1 S s
119 -3.033647 4 Cl s 84 -2.979491 3 Cl s
51 -2.738296 2 C py 45 -1.485787 2 C s
135 -1.303131 5 H s 136 1.242955 5 H s
122 1.145309 4 Cl pz 82 -1.118015 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.625019D-01
MO Center= 7.2D-01, -6.8D-02, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.443367 3 Cl py 117 -1.448631 4 Cl py
86 -1.110084 3 Cl py 52 -1.082224 2 C pz
121 1.044209 4 Cl py 48 0.729283 2 C pz
84 -0.725046 3 Cl s 118 -0.674380 4 Cl pz
79 -0.644299 3 Cl py 122 0.632378 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.988840D-01
MO Center= 3.4D-01, 1.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.373097 2 C pz 52 -0.746849 2 C pz
83 0.649509 3 Cl pz 118 0.498606 4 Cl pz
93 0.438978 3 Cl d -2 25 0.429033 1 S pz
47 -0.420587 2 C py 117 -0.372840 4 Cl py
131 0.368304 4 Cl d 1 44 -0.358580 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.065306D-01
MO Center= 2.6D-01, 2.4D-02, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.845817 2 C s 22 -4.219277 1 S s
84 -1.878257 3 Cl s 119 -1.875112 4 Cl s
136 1.845117 5 H s 51 -1.180189 2 C py
20 -0.984261 1 S py 24 0.920172 1 S py
6 0.904076 1 S s 135 -0.793946 5 H s
Vector 68 Occ=0.000000D+00 E= 7.443709D-01
MO Center= 6.4D-01, 5.1D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.618657 3 Cl s 48 0.530872 2 C pz
117 -0.514874 4 Cl py 97 0.486126 3 Cl d 2
129 0.439361 4 Cl d -1 119 -0.397763 4 Cl s
83 0.385606 3 Cl pz 82 0.368730 3 Cl py
21 0.350551 1 S pz 86 -0.299547 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.559231D-01
MO Center= 1.6D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.504421 2 C s 22 3.436670 1 S s
119 -3.090982 4 Cl s 84 -3.004466 3 Cl s
50 1.123732 2 C px 46 1.099518 2 C px
136 -0.996670 5 H s 19 0.986563 1 S px
51 -0.873025 2 C py 6 -0.693929 1 S s
Vector 70 Occ=0.000000D+00 E= 7.703677D-01
MO Center= 2.9D-01, 2.7D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.249373 3 Cl s 119 -2.060507 4 Cl s
48 1.749599 2 C pz 118 0.817890 4 Cl pz
83 0.770256 3 Cl pz 81 -0.682765 3 Cl px
116 0.670123 4 Cl px 87 0.615699 3 Cl pz
47 -0.551881 2 C py 44 -0.472867 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.061659D-01
MO Center= -1.0D+00, -5.0D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.510619 2 C s 6 -2.681839 1 S s
84 -2.333851 3 Cl s 119 -2.282407 4 Cl s
22 1.734530 1 S s 50 1.647890 2 C px
46 -1.513085 2 C px 51 -1.373498 2 C py
5 1.066790 1 S s 24 0.709935 1 S py
Vector 72 Occ=0.000000D+00 E= 8.735009D-01
MO Center= -9.0D-02, -3.0D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.863136 1 S pz 84 -0.783202 3 Cl s
83 -0.726163 3 Cl pz 116 0.719401 4 Cl px
81 -0.714820 3 Cl px 25 -0.701282 1 S pz
48 -0.692768 2 C pz 119 0.668283 4 Cl s
120 -0.612943 4 Cl px 85 0.606238 3 Cl px
Vector 73 Occ=0.000000D+00 E= 8.803858D-01
MO Center= -7.7D-02, 6.6D-02, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.357228 2 C s 6 -2.733856 1 S s
46 -2.209372 2 C px 119 -1.402707 4 Cl s
84 -1.356364 3 Cl s 22 -1.327240 1 S s
51 -1.151115 2 C py 16 -0.802192 1 S px
19 -0.794650 1 S px 47 -0.774762 2 C py
Vector 74 Occ=0.000000D+00 E= 8.912613D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.580976 2 C s 84 -5.983433 3 Cl s
119 -5.882286 4 Cl s 22 -2.512105 1 S s
51 -2.468744 2 C py 47 -2.074596 2 C py
6 -1.936281 1 S s 87 -1.392767 3 Cl pz
122 1.034395 4 Cl pz 120 0.948424 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.968116D-01
MO Center= 6.0D-01, 1.2D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.787836 4 Cl s 84 -1.443825 3 Cl s
48 -0.880878 2 C pz 116 -0.718248 4 Cl px
81 0.689332 3 Cl px 122 -0.587074 4 Cl pz
117 0.549765 4 Cl py 96 -0.504582 3 Cl d 1
82 -0.495205 3 Cl py 87 -0.455305 3 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.574380D-01
MO Center= -3.4D-01, 3.1D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.060635 3 Cl s 49 2.016294 2 C s
119 -1.986164 4 Cl s 50 1.571960 2 C px
24 1.223512 1 S py 45 1.133299 2 C s
20 -1.081140 1 S py 46 -1.048592 2 C px
134 -1.015997 5 H s 136 0.658596 5 H s
Vector 77 Occ=0.000000D+00 E= 9.659843D-01
MO Center= -1.5D-01, 2.8D-01, -3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.543335 4 Cl s 52 -1.953874 2 C pz
84 -1.950149 3 Cl s 48 1.866911 2 C pz
103 -1.170116 4 Cl s 68 1.104923 3 Cl s
51 0.750083 2 C py 121 0.671003 4 Cl py
44 -0.629366 2 C pz 21 -0.614337 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.774031D-01
MO Center= -5.0D-01, 5.8D-02, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.593787 2 C s 84 -3.009086 3 Cl s
6 -2.761952 1 S s 119 -2.667497 4 Cl s
22 1.991440 1 S s 46 -1.751043 2 C px
50 1.680164 2 C px 134 1.219982 5 H s
45 1.211112 2 C s 135 -1.144642 5 H s
Vector 79 Occ=0.000000D+00 E= 1.039909D+00
MO Center= -1.5D+00, -7.3D-02, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.585863 2 C s 6 -4.803180 1 S s
119 -3.967546 4 Cl s 84 -3.870822 3 Cl s
22 -3.317805 1 S s 51 -3.065136 2 C py
5 2.056437 1 S s 19 -1.785333 1 S px
52 -0.926901 2 C pz 122 0.820463 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.060956D+00
MO Center= -1.1D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.575526 3 Cl s 52 1.106263 2 C pz
142 1.069241 5 H pz 119 -1.004722 4 Cl s
48 -0.848531 2 C pz 49 -0.771997 2 C s
32 0.558169 1 S d -1 118 0.531382 4 Cl pz
68 -0.483085 3 Cl s 103 0.481668 4 Cl s
Vector 81 Occ=0.000000D+00 E= 1.108419D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.467316 2 C s 119 -4.803963 4 Cl s
84 -4.665130 3 Cl s 51 -2.350765 2 C py
50 1.823051 2 C px 6 -1.203735 1 S s
87 -1.207127 3 Cl pz 46 -1.157791 2 C px
140 -1.073928 5 H px 122 1.014559 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.186603D+00
MO Center= -3.7D-01, 2.2D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.440478 2 C s 22 -6.536555 1 S s
45 -4.882681 2 C s 51 -2.717202 2 C py
6 2.597764 1 S s 23 -2.487691 1 S px
84 -2.308094 3 Cl s 119 -2.292575 4 Cl s
41 1.992229 2 C s 19 1.285920 1 S px
Vector 83 Occ=0.000000D+00 E= 1.263587D+00
MO Center= -6.8D-02, 2.7D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.777708 2 C s 22 -2.652586 1 S s
119 -2.103525 4 Cl s 84 -2.015597 3 Cl s
51 -1.574519 2 C py 47 -1.327494 2 C py
45 -0.809756 2 C s 23 -0.764716 1 S px
68 -0.767224 3 Cl s 62 -0.761538 2 C d 2
Vector 84 Occ=0.000000D+00 E= 1.301496D+00
MO Center= 3.2D-01, 3.5D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.686897 3 Cl s 119 -2.504863 4 Cl s
103 1.784923 4 Cl s 68 -1.758397 3 Cl s
102 -1.504117 4 Cl s 67 1.474886 3 Cl s
52 1.127124 2 C pz 87 0.999250 3 Cl pz
61 -0.811550 2 C d 1 122 0.780052 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.310233D+00
MO Center= -1.1D-01, 3.0D-01, -9.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.956016 3 Cl s 119 -0.953846 4 Cl s
67 0.944087 3 Cl s 68 -0.870768 3 Cl s
102 -0.854286 4 Cl s 59 -0.800973 2 C d -1
103 0.770745 4 Cl s 48 0.754164 2 C pz
61 0.543884 2 C d 1 87 0.528869 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.318309D+00
MO Center= 1.3D-02, 4.0D-01, -7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.932484 2 C s 60 -0.831182 2 C d 0
62 0.731060 2 C d 2 58 -0.554075 2 C d -2
68 0.556687 3 Cl s 103 0.544684 4 Cl s
45 -0.519814 2 C s 81 -0.495480 3 Cl px
116 -0.468015 4 Cl px 102 -0.454529 4 Cl s
Vector 87 Occ=0.000000D+00 E= 1.444718D+00
MO Center= 5.3D-02, 2.4D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.895042 2 C s 6 -3.998831 1 S s
68 -2.281379 3 Cl s 103 -2.257753 4 Cl s
47 -1.940456 2 C py 16 -1.680835 1 S px
41 -1.640208 2 C s 49 1.469406 2 C s
46 -1.394924 2 C px 67 1.294258 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.506839D+00
MO Center= -7.1D-01, -2.2D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.998829 2 C s 46 -3.319851 2 C px
17 -2.536132 1 S py 119 -2.316290 4 Cl s
84 -2.230999 3 Cl s 135 -1.921645 5 H s
141 -1.870761 5 H py 134 -1.826643 5 H s
103 1.691043 4 Cl s 68 1.546841 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.528846D+00
MO Center= 1.1D-01, 4.8D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.608603 2 C pz 68 3.454368 3 Cl s
103 -3.215260 4 Cl s 61 -1.596823 2 C d 1
84 -1.548609 3 Cl s 52 -1.508619 2 C pz
119 1.478997 4 Cl s 83 1.267919 3 Cl pz
67 -1.174381 3 Cl s 47 -1.121346 2 C py
Vector 90 Occ=0.000000D+00 E= 1.545492D+00
MO Center= -4.8D-01, -3.8D-01, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.910915 2 C s 6 2.988859 1 S s
22 -2.936858 1 S s 103 -2.741017 4 Cl s
46 2.689156 2 C px 68 -2.582740 3 Cl s
45 2.169988 2 C s 135 -2.125592 5 H s
141 -1.795194 5 H py 134 -1.517290 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918137D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.026865 1 S pz 15 -1.717370 1 S pz
21 -1.276170 1 S pz 17 -0.681522 1 S py
48 -0.666383 2 C pz 25 0.661310 1 S pz
14 0.575623 1 S py 20 0.428683 1 S py
12 0.391992 1 S pz 68 -0.350342 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.977700D+00
MO Center= -1.8D+00, -2.9D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.408303 2 C s 17 2.437636 1 S py
6 -2.105352 1 S s 84 -1.935746 3 Cl s
119 -1.941190 4 Cl s 16 -1.851351 1 S px
134 1.553961 5 H s 14 -1.449284 1 S py
20 -1.355695 1 S py 13 1.145632 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121393D+00
MO Center= -1.7D+00, -9.2D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.711117 1 S s 16 2.606529 1 S px
45 -2.390050 2 C s 17 2.261298 1 S py
6 2.069074 1 S s 46 1.556710 2 C px
13 -1.478860 1 S px 49 1.254472 2 C s
14 -1.087425 1 S py 50 -1.066626 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402521D+00
MO Center= -1.6D+00, -1.1D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.674563 1 S d -1 119 -0.589528 4 Cl s
28 0.546755 1 S d 0 29 0.529817 1 S d 1
32 -0.496171 1 S d -1 84 0.483203 3 Cl s
33 -0.423883 1 S d 0 52 0.402284 2 C pz
34 -0.388180 1 S d 1 30 0.304918 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406701D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.979740 2 C s 6 1.090224 1 S s
134 -0.901675 5 H s 84 -0.845966 3 Cl s
119 -0.750295 4 Cl s 27 -0.685430 1 S d -1
28 0.673935 1 S d 0 32 0.661549 1 S d -1
33 -0.626875 1 S d 0 51 -0.588261 2 C py
Vector 96 Occ=0.000000D+00 E= 2.427950D+00
MO Center= -1.2D+00, -9.1D-02, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.757764 1 S d 1 34 -0.595107 1 S d 1
110 -0.514514 4 Cl px 113 0.497573 4 Cl px
75 0.478007 3 Cl px 27 -0.474620 1 S d -1
78 -0.458591 3 Cl px 32 0.383854 1 S d -1
48 -0.328865 2 C pz 116 -0.327040 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470148D+00
MO Center= 7.5D-01, 8.0D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.244290 3 Cl py 76 1.169683 3 Cl py
115 1.126808 4 Cl pz 112 -1.052891 4 Cl pz
82 0.784903 3 Cl py 118 -0.747734 4 Cl pz
114 0.711972 4 Cl py 111 -0.674617 4 Cl py
78 0.609616 3 Cl px 113 -0.597914 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.481502D+00
MO Center= 6.3D-01, 5.0D-02, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.073492 3 Cl py 114 1.076574 4 Cl py
76 -1.007794 3 Cl py 111 -1.012609 4 Cl py
49 0.921617 2 C s 78 0.849180 3 Cl px
113 0.801262 4 Cl px 75 -0.795310 3 Cl px
110 -0.748897 4 Cl px 134 0.659953 5 H s
Vector 99 Occ=0.000000D+00 E= 2.501056D+00
MO Center= -1.1D+00, -9.4D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.825077 1 S d 2 30 0.752762 1 S d 2
45 0.669854 2 C s 16 -0.541205 1 S px
47 -0.512365 2 C py 6 -0.497177 1 S s
26 -0.458109 1 S d -2 134 -0.401024 5 H s
28 -0.376181 1 S d 0 31 0.370160 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506062D+00
MO Center= 5.9D-01, 4.5D-02, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.298755 4 Cl py 80 -1.163964 3 Cl pz
111 -1.155114 4 Cl py 77 1.024911 3 Cl pz
117 -0.691960 4 Cl py 79 -0.681800 3 Cl py
76 0.612614 3 Cl py 83 0.613632 3 Cl pz
115 -0.555647 4 Cl pz 112 0.480985 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518928D+00
MO Center= 4.5D-01, -1.2D-02, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.994746 2 C s 22 -1.077480 1 S s
78 -1.054472 3 Cl px 113 -1.053278 4 Cl px
75 0.953199 3 Cl px 110 0.953261 4 Cl px
79 0.864545 3 Cl py 76 -0.797766 3 Cl py
84 -0.694241 3 Cl s 119 -0.679261 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.568810D+00
MO Center= 1.5D-02, -5.7D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.424521 2 C s 134 1.326188 5 H s
17 1.056258 1 S py 46 0.906120 2 C px
80 -0.825049 3 Cl pz 115 0.747930 4 Cl pz
77 0.707363 3 Cl pz 45 -0.700292 2 C s
31 0.666928 1 S d -2 112 -0.649010 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.600242D+00
MO Center= 6.8D-01, 4.8D-02, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.964261 3 Cl px 113 0.967903 4 Cl px
119 0.964187 4 Cl s 48 0.931098 2 C pz
52 -0.914785 2 C pz 84 -0.857156 3 Cl s
80 0.778675 3 Cl pz 75 0.759480 3 Cl px
110 -0.761370 4 Cl px 115 0.737710 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.606150D+00
MO Center= 1.3D-01, 5.3D-02, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.416314 2 C s 84 -1.493822 3 Cl s
119 -1.389406 4 Cl s 50 0.969856 2 C px
134 -0.904937 5 H s 46 -0.866750 2 C px
17 -0.847143 1 S py 31 -0.774338 1 S d -2
51 -0.675580 2 C py 45 0.666994 2 C s
Vector 105 Occ=0.000000D+00 E= 2.617719D+00
MO Center= 3.9D-01, -4.2D-03, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.334547 1 S s 49 -1.259450 2 C s
80 -0.656538 3 Cl pz 114 -0.583606 4 Cl py
77 0.549434 3 Cl pz 31 -0.508289 1 S d -2
135 -0.506241 5 H s 111 0.496428 4 Cl py
92 0.478041 3 Cl d 2 45 0.406999 2 C s
Vector 106 Occ=0.000000D+00 E= 2.619885D+00
MO Center= 7.2D-01, 1.0D-01, -1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.559705 3 Cl d 2 78 0.481939 3 Cl px
113 -0.475887 4 Cl px 127 -0.458635 4 Cl d 2
126 -0.413070 4 Cl d 1 124 0.410293 4 Cl d -1
75 -0.399031 3 Cl px 110 0.392228 4 Cl px
97 -0.378356 3 Cl d 2 91 -0.370815 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.632665D+00
MO Center= 5.6D-01, 1.5D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.861372 2 C pz 78 -0.705639 3 Cl px
113 0.703841 4 Cl px 75 0.551141 3 Cl px
110 -0.550239 4 Cl px 89 0.443607 3 Cl d -1
88 0.419469 3 Cl d -2 124 0.405254 4 Cl d -1
103 -0.395457 4 Cl s 68 0.390936 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695740D+00
MO Center= 9.8D-02, 6.5D-02, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.585448 2 C s 45 1.468970 2 C s
17 -1.298405 1 S py 134 -1.203086 5 H s
119 1.110543 4 Cl s 84 1.083670 3 Cl s
46 -0.963999 2 C px 16 -0.940813 1 S px
6 -0.933705 1 S s 31 -0.781443 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.712780D+00
MO Center= 5.9D-01, 1.0D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.567714 4 Cl d 2 89 0.507619 3 Cl d -1
48 -0.477221 2 C pz 132 -0.435225 4 Cl d 2
94 -0.402838 3 Cl d -1 119 -0.380275 4 Cl s
88 -0.367222 3 Cl d -2 84 0.363884 3 Cl s
29 0.331341 1 S d 1 92 -0.326957 3 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.740913D+00
MO Center= 4.3D-01, -2.2D-02, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.433619 2 C s 22 -1.700972 1 S s
6 -1.677953 1 S s 84 -1.248198 3 Cl s
119 -1.252988 4 Cl s 47 -1.068335 2 C py
51 -0.906781 2 C py 45 0.881726 2 C s
16 -0.822907 1 S px 134 0.745773 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753366D+00
MO Center= 6.1D-01, 1.2D-01, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.719823 2 C s 84 -2.414926 3 Cl s
119 -2.400197 4 Cl s 6 -1.404855 1 S s
46 -1.352252 2 C px 51 -1.158092 2 C py
50 1.015719 2 C px 134 0.898289 5 H s
135 -0.803910 5 H s 20 -0.694927 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788050D+00
MO Center= 6.5D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.226682 2 C pz 52 -0.645832 2 C pz
103 -0.637130 4 Cl s 68 0.626544 3 Cl s
125 -0.587459 4 Cl d 0 115 0.532637 4 Cl pz
84 -0.494768 3 Cl s 80 0.486977 3 Cl pz
130 0.480709 4 Cl d 0 91 -0.436165 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805200D+00
MO Center= 6.3D-01, 1.8D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.244608 2 C pz 103 -0.854190 4 Cl s
68 0.837234 3 Cl s 83 0.657955 3 Cl pz
119 -0.624181 4 Cl s 90 -0.575265 3 Cl d 0
84 0.546804 3 Cl s 95 0.540049 3 Cl d 0
118 0.513330 4 Cl pz 124 -0.486641 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856052D+00
MO Center= -6.1D-01, -4.6D-01, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.439994 5 H s 6 -2.018645 1 S s
49 1.917343 2 C s 45 1.774135 2 C s
133 -1.154784 5 H s 135 -1.091689 5 H s
84 -1.055449 3 Cl s 119 -1.036631 4 Cl s
47 -0.834414 2 C py 19 -0.759862 1 S px
Vector 115 Occ=0.000000D+00 E= 2.940753D+00
MO Center= -2.3D-01, -2.2D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.626253 2 C s 134 -2.499450 5 H s
45 2.324205 2 C s 17 -1.500768 1 S py
68 -1.377187 3 Cl s 103 -1.327884 4 Cl s
47 -1.218822 2 C py 22 -1.113867 1 S s
141 -0.920254 5 H py 133 0.868508 5 H s
Vector 116 Occ=0.000000D+00 E= 3.183703D+00
MO Center= -1.9D-01, 5.1D-01, -1.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.783284 2 C s 45 3.585491 2 C s
6 -1.658420 1 S s 22 1.622760 1 S s
43 -1.581279 2 C py 16 -1.408071 1 S px
39 1.075822 2 C py 119 1.013041 4 Cl s
84 1.005862 3 Cl s 68 -0.819374 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.366821D+00
MO Center= -7.9D-02, 5.1D-01, -1.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.796087 2 C px 103 -1.205465 4 Cl s
68 -1.187082 3 Cl s 38 -1.162664 2 C px
6 1.040131 1 S s 80 -1.012994 3 Cl pz
45 0.959720 2 C s 16 0.859919 1 S px
46 0.822924 2 C px 115 0.807345 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380805D+00
MO Center= 3.1D-02, 5.3D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.634846 2 C pz 68 1.582727 3 Cl s
103 -1.532737 4 Cl s 80 1.164848 3 Cl pz
40 -1.101367 2 C pz 61 -1.074355 2 C d 1
48 0.974452 2 C pz 78 -0.855958 3 Cl px
113 0.855407 4 Cl px 115 0.810425 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586067D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.993502 2 C s 57 -1.009884 2 C d 2
45 -0.769977 2 C s 84 -0.730910 3 Cl s
62 0.721673 2 C d 2 119 -0.720531 4 Cl s
22 -0.683179 1 S s 51 -0.531065 2 C py
47 0.430174 2 C py 54 0.421772 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639766D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.858140 2 C d 0 46 0.638462 2 C px
49 -0.618161 2 C s 58 -0.608795 2 C d -2
80 -0.524265 3 Cl pz 68 -0.514034 3 Cl s
60 -0.491806 2 C d 0 84 0.462464 3 Cl s
103 -0.459464 4 Cl s 115 0.461683 4 Cl pz
Vector 121 Occ=0.000000D+00 E= 3.642359D+00
MO Center= -1.4D-01, 6.6D-01, 3.2D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.899728 2 C pz 68 0.795481 3 Cl s
103 -0.787117 4 Cl s 59 -0.779587 2 C d -1
54 0.695397 2 C d -1 56 -0.694828 2 C d 1
60 -0.500689 2 C d 0 78 -0.486504 3 Cl px
113 0.486467 4 Cl px 55 0.449418 2 C d 0
Vector 122 Occ=0.000000D+00 E= 3.728773D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.680201 2 C px 6 1.557250 1 S s
58 -1.141826 2 C d -2 53 1.019032 2 C d -2
22 -0.836805 1 S s 16 0.748679 1 S px
68 -0.745528 3 Cl s 103 -0.721978 4 Cl s
84 0.687770 3 Cl s 119 0.669777 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739270D+00
MO Center= -1.7D-01, 6.3D-01, 1.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.055141 2 C pz 56 0.798665 2 C d 1
61 -0.697175 2 C d 1 103 -0.683018 4 Cl s
54 0.665851 2 C d -1 59 -0.605177 2 C d -1
68 0.588830 3 Cl s 55 0.400715 2 C d 0
60 -0.350034 2 C d 0 119 0.350918 4 Cl s
Vector 124 Occ=0.000000D+00 E= 3.936667D+00
MO Center= -1.4D+00, -1.4D+00, -6.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.184954 5 H pz 142 -0.782655 5 H pz
84 -0.674975 3 Cl s 119 0.571864 4 Cl s
138 -0.394038 5 H py 52 -0.360888 2 C pz
141 0.259673 5 H py 21 0.228391 1 S pz
118 -0.139062 4 Cl pz 83 -0.135398 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.996868D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.552803 2 C s 6 -1.602951 1 S s
137 1.084417 5 H px 84 -1.014932 3 Cl s
119 -1.019753 4 Cl s 140 -0.827216 5 H px
141 0.739827 5 H py 135 0.691573 5 H s
138 -0.611592 5 H py 51 -0.573139 2 C py
Vector 126 Occ=0.000000D+00 E= 4.086712D+00
MO Center= -1.3D+00, -1.3D+00, -6.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.874970 2 C s 119 -1.836031 4 Cl s
84 -1.808347 3 Cl s 22 -1.295659 1 S s
135 -1.225900 5 H s 51 -1.134363 2 C py
141 -1.136306 5 H py 138 1.061782 5 H py
137 0.588850 5 H px 47 -0.533397 2 C py
Vector 127 Occ=0.000000D+00 E= 8.264947D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015281 1 S s 49 -2.808555 2 C s
3 -2.562030 1 S s 5 -1.885306 1 S s
84 1.070981 3 Cl s 119 1.066192 4 Cl s
6 0.992541 1 S s 51 0.715342 2 C py
2 0.456617 1 S s 134 0.339202 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012340D+01
MO Center= 7.9D-01, 4.7D-01, -1.4D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.085549 3 Cl s 65 -2.598656 3 Cl s
67 -1.976299 3 Cl s 68 1.682555 3 Cl s
49 -0.997430 2 C s 84 -0.977261 3 Cl s
119 0.961052 4 Cl s 22 0.797761 1 S s
101 -0.766624 4 Cl s 100 0.647226 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012423D+01
MO Center= 8.1D-01, -3.2D-01, 1.1D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.086736 4 Cl s 100 -2.598861 4 Cl s
102 -1.990511 4 Cl s 103 1.748906 4 Cl s
49 -1.694588 2 C s 22 1.351853 1 S s
66 0.771788 3 Cl s 45 -0.692452 2 C s
65 -0.648226 3 Cl s 119 -0.583370 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769600D+01
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.307360 1 S pz 9 -1.150352 1 S pz
15 -0.908661 1 S pz 18 0.591134 1 S pz
11 -0.436441 1 S py 8 0.384029 1 S py
21 -0.342335 1 S pz 14 0.303358 1 S py
17 -0.197690 1 S py 25 0.182668 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778339D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.401191 2 C s 11 1.081089 1 S py
8 -0.945793 1 S py 10 -0.787653 1 S px
14 -0.784826 1 S py 7 0.688794 1 S px
17 0.686253 1 S py 13 0.571959 1 S px
84 -0.556222 3 Cl s 119 -0.556417 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794158D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.159841 1 S px 7 -1.001971 1 S px
16 0.932207 1 S px 13 -0.919664 1 S px
45 -0.881492 2 C s 11 0.762338 1 S py
6 0.731166 1 S s 17 0.700499 1 S py
22 -0.698482 1 S s 8 -0.658599 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365628D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182368 2 C s 36 2.026363 2 C s
49 1.934888 2 C s 45 -0.851650 2 C s
22 -0.807298 1 S s 41 0.585691 2 C s
84 -0.544445 3 Cl s 119 -0.541779 4 Cl s
51 -0.405249 2 C py 23 -0.278332 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612611D+01
MO Center= 8.0D-01, 7.6D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.112705 3 Cl py 70 2.090968 3 Cl py
109 -1.903237 4 Cl pz 106 -1.883466 4 Cl pz
76 -1.483156 3 Cl py 112 1.334062 4 Cl pz
108 -1.296057 4 Cl py 105 -1.282835 4 Cl py
111 0.911194 4 Cl py 72 -0.864689 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619283D+01
MO Center= 8.0D-01, 4.9D-02, -6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.247972 4 Cl py 105 2.226265 4 Cl py
73 2.199150 3 Cl py 70 2.177888 3 Cl py
111 -1.586397 4 Cl py 76 -1.551494 3 Cl py
49 0.851991 2 C s 107 0.842207 4 Cl px
114 0.839185 4 Cl py 104 0.834004 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621209D+01
MO Center= 8.0D-01, 1.1D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.659156 4 Cl py 105 -1.643434 4 Cl py
72 1.634426 3 Cl px 69 1.618900 3 Cl px
107 -1.587591 4 Cl px 104 -1.572507 4 Cl px
74 1.408085 3 Cl pz 71 1.394648 3 Cl pz
73 1.295517 3 Cl py 70 1.283325 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625157D+01
MO Center= 8.0D-01, 8.7D-02, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.107876 3 Cl px 69 2.088636 3 Cl px
107 2.062058 4 Cl px 104 2.043212 4 Cl px
75 -1.493377 3 Cl px 110 -1.460697 4 Cl px
109 -1.250038 4 Cl pz 106 -1.238866 4 Cl pz
73 -0.912308 3 Cl py 70 -0.904047 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701489D+01
MO Center= 7.9D-01, 7.9D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.826504 3 Cl pz 74 1.829811 3 Cl pz
104 1.682210 4 Cl px 107 1.685422 4 Cl px
69 -1.623673 3 Cl px 72 -1.626739 3 Cl px
106 1.519872 4 Cl pz 109 1.522768 4 Cl pz
77 -1.385913 3 Cl pz 110 -1.273305 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727097D+01
MO Center= 7.8D-01, 1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.310034 3 Cl pz 74 2.309526 3 Cl pz
106 -1.953641 4 Cl pz 109 -1.953307 4 Cl pz
77 -1.771590 3 Cl pz 112 1.496850 4 Cl pz
80 1.202088 3 Cl pz 45 -1.098898 2 C s
105 1.078206 4 Cl py 108 1.077919 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895663D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880618 1 S s 1 -1.538785 1 S s
3 -1.365125 1 S s 4 0.911260 1 S s
49 -0.632659 2 C s 5 -0.415083 1 S s
84 0.249068 3 Cl s 119 0.248102 4 Cl s
6 0.228906 1 S s 51 0.162097 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162246D+02
MO Center= 8.0D-01, 1.1D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.398450 3 Cl s 99 -1.312708 4 Cl s
63 -1.124624 3 Cl s 65 -1.060206 3 Cl s
98 1.055675 4 Cl s 100 0.995164 4 Cl s
66 0.723648 3 Cl s 101 -0.679175 4 Cl s
67 -0.336967 3 Cl s 102 0.315622 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162329D+02
MO Center= 8.0D-01, 5.2D-02, -7.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.398517 4 Cl s 64 1.312786 3 Cl s
98 -1.124638 4 Cl s 63 -1.055692 3 Cl s
100 -1.060642 4 Cl s 65 -0.995662 3 Cl s
101 0.724872 4 Cl s 66 0.680543 3 Cl s
49 -0.440665 2 C s 22 0.360255 1 S s
center of mass
--------------
x = -0.07078457 y = 0.12527290 z = -0.30242516
moments of inertia (a.u.)
------------------
568.357126717303 -46.388680354759 -17.345249895215
-46.388680354759 1011.792092910960 145.759329631371
-17.345249895215 145.759329631371 599.392630278447
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.005437 3.456190 3.456190 -6.906944
1 0 1 0 -0.725093 -3.234072 -3.234072 5.743051
1 0 0 1 0.095320 8.889901 8.889901 -17.684481
2 2 0 0 -42.117341 -152.328835 -152.328835 262.540328
2 1 1 0 0.450044 -12.780135 -12.780135 26.010314
2 1 0 1 0.101845 -5.897288 -5.897288 11.896421
2 0 2 0 -38.916846 -40.770640 -40.770640 42.624434
2 0 1 1 1.532378 36.416766 36.416766 -71.301155
2 0 0 2 -42.433965 -143.375779 -143.375779 244.317593
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.329941 -0.276248 -0.411920 -0.000758 0.000282 -0.000143
2 C -0.356559 1.279767 0.066334 0.000441 0.000003 -0.000267
3 Cl 1.479567 0.988584 -2.943025 -0.000218 0.000131 0.000161
4 Cl 1.532257 -0.687660 2.337595 0.000593 -0.000012 0.000566
5 H -2.689530 -2.631282 -1.199443 -0.000058 -0.000404 -0.000316
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.63 |
----------------------------------------
| WALL | 0.00 | 5.63 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -1357.28682904 -9.2D-06 0.00084 0.00048 0.01716 0.03418 695.9
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 1.79382 0.00084
2 Stretch 1 5 1.35706 0.00045
3 Stretch 2 3 1.87185 -0.00024
4 Stretch 2 4 1.87817 0.00067
5 Bend 1 2 3 107.30712 -0.00007
6 Bend 1 2 4 107.61586 0.00084
7 Bend 2 1 5 104.23015 0.00024
8 Bend 3 2 4 102.85895 0.00009
9 Torsion 3 2 1 5 54.33180 0.00013
10 Torsion 4 2 1 5 -55.75940 -0.00032
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 696.0
Time prior to 1st pass: 696.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868289863 -1.61D+03 3.38D-04 1.05D-04 697.4
d= 0,ls=0.0,diis 2 -1357.2868526236 -2.36D-05 5.49D-05 6.76D-06 698.8
d= 0,ls=0.0,diis 3 -1357.2868536975 -1.07D-06 2.27D-05 7.15D-06 700.1
d= 0,ls=0.0,diis 4 -1357.2868546690 -9.72D-07 9.41D-06 3.75D-07 701.5
Total DFT energy = -1357.286854669024
One electron energy = -2380.558460883932
Coulomb energy = 862.392420632167
Exchange-Corr. energy = -88.070706083682
Nuclear repulsion energy = 248.949891666423
Numeric. integr. density = 58.000004046504
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024811D+02
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024806D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972692D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045032D+01
MO Center= -1.9D-01, 6.8D-01, 3.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464335 2 C s
49 0.029359 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622929D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616079 3 Cl s 65 0.496327 3 Cl s
64 -0.327289 3 Cl s 63 -0.121980 3 Cl s
67 0.050287 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622465D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616081 4 Cl s 100 0.496326 4 Cl s
99 -0.327289 4 Cl s 98 -0.121980 4 Cl s
102 0.050286 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092468D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598029 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046397 1 S s 49 0.037252 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347296D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059703 3 Cl pz 69 -0.634497 3 Cl px
74 0.287259 3 Cl pz 72 -0.171997 3 Cl px
70 0.087556 3 Cl py 77 0.039560 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346824D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803495 4 Cl pz 105 -0.685156 4 Cl py
104 0.646672 4 Cl px 109 0.217810 4 Cl pz
108 -0.185727 4 Cl py 107 0.175298 4 Cl px
112 0.029983 4 Cl pz 111 -0.025594 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341780D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.918139 3 Cl px 71 0.597568 3 Cl pz
70 -0.578883 3 Cl py 72 0.248784 3 Cl px
74 0.161922 3 Cl pz 73 -0.156856 3 Cl py
75 0.033170 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341650D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091962 3 Cl py 69 0.537688 3 Cl px
73 0.295880 3 Cl py 71 0.231709 3 Cl pz
72 0.145696 3 Cl px 74 0.062782 3 Cl pz
76 0.039455 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341319D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.911871 4 Cl px 106 -0.831071 4 Cl pz
107 0.247085 4 Cl px 109 -0.225192 4 Cl pz
105 -0.113956 4 Cl py 110 0.032944 4 Cl px
108 -0.030877 4 Cl py 112 -0.030027 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341191D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.025740 4 Cl py 104 0.533819 4 Cl px
106 0.445052 4 Cl pz 108 0.277935 4 Cl py
107 0.144647 4 Cl px 109 0.120594 4 Cl pz
111 0.037072 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014165D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642605 1 S py 8 0.343674 1 S py
10 0.216194 1 S px 12 0.206041 1 S pz
7 0.115663 1 S px 9 0.110193 1 S pz
14 0.050904 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011104D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674886 1 S px 7 0.361284 1 S px
11 -0.204528 1 S py 8 -0.109454 1 S py
12 -0.070789 1 S pz 13 0.052562 1 S px
9 -0.037884 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007874D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674709 1 S pz 9 0.361490 1 S pz
11 -0.217924 1 S py 8 -0.116758 1 S py
15 0.050517 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.827652D-01
MO Center= 3.2D-01, 1.7D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.344897 3 Cl s 102 0.339958 4 Cl s
68 0.316242 3 Cl s 103 0.311808 4 Cl s
49 -0.289504 2 C s 41 0.238234 2 C s
66 -0.234581 3 Cl s 101 -0.231265 4 Cl s
5 0.175639 1 S s 22 0.131240 1 S s
Vector 18 Occ=2.000000D+00 E=-7.118135D-01
MO Center= 7.2D-01, 1.1D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.443363 4 Cl s 67 0.439516 3 Cl s
103 -0.403947 4 Cl s 68 0.400376 3 Cl s
101 0.296950 4 Cl s 66 -0.294333 3 Cl s
100 0.147652 4 Cl s 65 -0.146345 3 Cl s
99 -0.074998 4 Cl s 64 0.074333 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.560437D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543780 1 S s 6 0.344353 1 S s
4 -0.311714 1 S s 67 -0.204186 3 Cl s
102 -0.204770 4 Cl s 68 -0.193077 3 Cl s
103 -0.193569 4 Cl s 3 -0.168707 1 S s
66 0.135771 3 Cl s 101 0.136168 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636299D-01
MO Center= -3.3D-01, -1.9D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367685 2 C s 45 0.323769 2 C s
49 -0.230625 2 C s 5 -0.226610 1 S s
68 -0.197045 3 Cl s 103 -0.195958 4 Cl s
67 -0.177742 3 Cl s 6 -0.176471 1 S s
102 -0.176946 4 Cl s 17 0.139401 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266817D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295055 1 S py 80 -0.183693 3 Cl pz
134 -0.176950 5 H s 42 -0.172812 2 C px
115 0.169134 4 Cl pz 14 0.160081 1 S py
6 0.132234 1 S s 71 0.119908 3 Cl pz
46 -0.117420 2 C px 133 -0.117705 5 H s
Vector 22 Occ=2.000000D+00 E=-2.931517D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.232651 3 Cl px 113 -0.233263 4 Cl px
44 0.204811 2 C pz 80 -0.189444 3 Cl pz
114 0.155587 4 Cl py 48 0.154564 2 C pz
69 -0.148741 3 Cl px 104 0.149190 4 Cl px
18 0.137570 1 S pz 40 0.123923 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658743D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.294061 2 C s 16 0.268921 1 S px
6 -0.226059 1 S s 114 -0.223126 4 Cl py
79 -0.190673 3 Cl py 5 -0.160239 1 S s
22 -0.156671 1 S s 13 0.144134 1 S px
105 0.140233 4 Cl py 117 -0.131824 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.327688D-01
MO Center= 2.8D-01, 5.9D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.265276 3 Cl py 115 0.253105 4 Cl pz
49 -0.216467 2 C s 82 0.170076 3 Cl py
6 -0.166077 1 S s 70 -0.164866 3 Cl py
78 -0.162288 3 Cl px 113 -0.161047 4 Cl px
106 -0.159516 4 Cl pz 118 0.159362 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027935D-01
MO Center= 5.7D-01, 3.9D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.345408 4 Cl py 79 -0.304231 3 Cl py
117 0.234305 4 Cl py 82 -0.213860 3 Cl py
105 -0.211186 4 Cl py 70 0.187279 3 Cl py
80 -0.163319 3 Cl pz 111 0.158844 4 Cl py
78 -0.156659 3 Cl px 113 0.155414 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817847D-01
MO Center= -1.7D-01, 4.8D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308747 1 S px 113 0.304360 4 Cl px
78 0.302806 3 Cl px 81 0.215254 3 Cl px
116 0.216251 4 Cl px 104 -0.187589 4 Cl px
69 -0.186597 3 Cl px 6 -0.171722 1 S s
13 0.160265 1 S px 19 0.155393 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740140D-01
MO Center= 7.1D-01, 1.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.380109 4 Cl pz 80 0.282883 3 Cl pz
118 0.274154 4 Cl pz 79 -0.250733 3 Cl py
106 -0.231449 4 Cl pz 83 0.200124 3 Cl pz
82 -0.186194 3 Cl py 112 0.174954 4 Cl pz
71 -0.172597 3 Cl pz 78 0.158988 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289970D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503142 1 S pz 21 0.346796 1 S pz
15 0.242190 1 S pz 113 0.200004 4 Cl px
78 -0.198966 3 Cl px 12 -0.166915 1 S pz
17 -0.162168 1 S py 81 -0.153821 3 Cl px
116 0.154542 4 Cl px 104 -0.121911 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.902104D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388695 2 C s 47 0.307962 2 C py
43 0.267192 2 C py 49 0.257354 2 C s
22 -0.244627 1 S s 41 0.241671 2 C s
114 -0.226597 4 Cl py 79 -0.195667 3 Cl py
117 -0.187903 4 Cl py 39 0.182565 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292969D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.434063 1 S s 136 -3.872622 5 H s
49 -2.301880 2 C s 23 1.790493 1 S px
24 -0.987517 1 S py 51 0.602864 2 C py
19 -0.558036 1 S px 6 -0.476082 1 S s
135 0.416747 5 H s 25 -0.330279 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.613096D-01
MO Center= 1.2D+00, -3.1D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.731416 2 C s 84 -3.625253 3 Cl s
119 -3.585543 4 Cl s 50 2.085226 2 C px
87 -1.711878 3 Cl pz 122 1.416273 4 Cl pz
22 1.407384 1 S s 23 1.353635 1 S px
51 -1.271234 2 C py 120 1.159834 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634672D-01
MO Center= -1.6D+00, -5.0D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.158366 2 C s 22 -2.895987 1 S s
23 -2.492408 1 S px 136 -1.875829 5 H s
24 -1.666119 1 S py 51 -1.025229 2 C py
50 -0.813981 2 C px 119 -0.650528 4 Cl s
84 -0.636610 3 Cl s 25 -0.521694 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.709608D-01
MO Center= -2.1D+00, 7.1D-01, 3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.430138 2 C s 22 -6.635618 1 S s
119 -2.966814 4 Cl s 84 -2.859542 3 Cl s
51 -2.611018 2 C py 136 1.325092 5 H s
24 -1.304549 1 S py 50 -1.170555 2 C px
19 -0.983473 1 S px 52 -0.791094 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714652D-01
MO Center= 8.0D-01, -1.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.505902 3 Cl s 119 -2.390767 4 Cl s
87 1.613866 3 Cl pz 52 1.535686 2 C pz
122 1.327047 4 Cl pz 85 -0.973465 3 Cl px
120 0.977598 4 Cl px 121 -0.893671 4 Cl py
25 0.656793 1 S pz 21 -0.452074 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.886138D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.250707 1 S pz 52 -2.052334 2 C pz
84 -1.569880 3 Cl s 119 1.554973 4 Cl s
21 -0.993346 1 S pz 87 -0.808992 3 Cl pz
24 -0.734808 1 S py 121 0.713865 4 Cl py
51 0.655008 2 C py 85 0.550884 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.073341D-01
MO Center= -2.5D-01, 4.3D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.424094 2 C s 22 -6.592944 1 S s
84 -4.221304 3 Cl s 119 -4.198309 4 Cl s
136 3.559844 5 H s 51 -3.402136 2 C py
24 3.287472 1 S py 50 1.442157 2 C px
87 -1.201327 3 Cl pz 23 -1.193040 1 S px
Vector 37 Occ=0.000000D+00 E= 2.187039D-01
MO Center= 8.9D-01, -1.3D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.962793 2 C s 22 -2.783393 1 S s
84 -1.887548 3 Cl s 119 -1.888101 4 Cl s
51 -1.588388 2 C py 23 -1.389626 1 S px
85 1.223807 3 Cl px 120 1.222074 4 Cl px
45 -0.603003 2 C s 50 -0.570425 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303629D-01
MO Center= 6.5D-01, 2.3D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.379030 3 Cl py 121 -1.226750 4 Cl py
84 -0.707714 3 Cl s 119 0.686158 4 Cl s
122 -0.652260 4 Cl pz 82 -0.627160 3 Cl py
117 0.614402 4 Cl py 52 -0.449250 2 C pz
118 0.221432 4 Cl pz 87 0.184979 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341130D-01
MO Center= -5.3D-01, -4.1D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.499667 5 H s 22 -3.946299 1 S s
24 2.426163 1 S py 49 -1.499599 2 C s
121 1.181268 4 Cl py 20 -1.055725 1 S py
45 1.048470 2 C s 50 -1.007984 2 C px
87 0.989822 3 Cl pz 25 0.783172 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.486013D-01
MO Center= 5.4D-01, 3.7D-01, -7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.072388 2 C s 22 -8.538778 1 S s
51 -5.350451 2 C py 84 -4.952518 3 Cl s
119 -4.949033 4 Cl s 136 2.872758 5 H s
122 2.048536 4 Cl pz 23 -1.965923 1 S px
52 -1.710906 2 C pz 86 1.571329 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500991D-01
MO Center= -7.1D-02, 3.7D-01, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.418178 2 C pz 84 1.784685 3 Cl s
119 -1.754833 4 Cl s 85 -1.401980 3 Cl px
120 1.379468 4 Cl px 122 -1.318531 4 Cl pz
25 0.998112 1 S pz 87 -0.974255 3 Cl pz
86 0.850187 3 Cl py 51 -0.756149 2 C py
Vector 42 Occ=0.000000D+00 E= 2.573462D-01
MO Center= 7.3D-01, 6.1D-01, 5.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.359196 2 C pz 84 2.066231 3 Cl s
119 -2.056924 4 Cl s 85 1.203127 3 Cl px
120 -1.202322 4 Cl px 25 -1.127186 1 S pz
121 -0.864732 4 Cl py 81 -0.773294 3 Cl px
116 0.774759 4 Cl px 51 -0.748401 2 C py
Vector 43 Occ=0.000000D+00 E= 2.610114D-01
MO Center= -3.5D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.892359 2 C s 84 -5.894106 3 Cl s
50 5.807780 2 C px 119 -5.834036 4 Cl s
51 -2.528155 2 C py 24 1.933559 1 S py
136 1.710630 5 H s 22 1.259066 1 S s
87 -1.175825 3 Cl pz 122 1.003586 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717356D-01
MO Center= -1.0D+00, -4.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.619327 1 S s 49 -10.992516 2 C s
23 3.424932 1 S px 136 -3.056792 5 H s
50 2.102945 2 C px 6 -1.466652 1 S s
51 1.431996 2 C py 45 1.005153 2 C s
119 0.971863 4 Cl s 84 0.893085 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821878D-01
MO Center= -8.7D-01, 3.3D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.059480 2 C s 22 -3.466403 1 S s
135 2.629020 5 H s 23 -1.926722 1 S px
136 -1.861810 5 H s 24 -1.833073 1 S py
20 1.652434 1 S py 84 -1.369894 3 Cl s
119 -1.274304 4 Cl s 121 -1.070363 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.880481D-01
MO Center= -3.5D-02, 4.7D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.362958 2 C pz 119 -3.955260 4 Cl s
84 3.858432 3 Cl s 51 -1.717132 2 C py
121 -1.539670 4 Cl py 86 1.405969 3 Cl py
25 -1.269286 1 S pz 85 -1.246496 3 Cl px
120 1.240678 4 Cl px 48 -1.033574 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024768D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.502988 2 C s 84 -5.572332 3 Cl s
119 -5.526480 4 Cl s 50 5.074579 2 C px
24 2.758424 1 S py 51 -2.416801 2 C py
87 -1.758775 3 Cl pz 136 1.643108 5 H s
19 -1.628170 1 S px 122 1.379837 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288753D-01
MO Center= 3.3D-01, 1.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.469709 1 S s 84 -5.777303 3 Cl s
119 -5.692223 4 Cl s 50 4.245326 2 C px
23 3.091674 1 S px 87 -1.783058 3 Cl pz
85 1.358823 3 Cl px 120 1.362151 4 Cl px
19 1.262893 1 S px 122 1.251973 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.398008D-01
MO Center= 5.0D-01, 1.6D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.482993 3 Cl s 119 -7.425754 4 Cl s
52 3.474663 2 C pz 87 2.530821 3 Cl pz
122 1.933170 4 Cl pz 121 -1.603005 4 Cl py
120 1.379418 4 Cl px 85 -1.351433 3 Cl px
51 -1.083927 2 C py 103 0.998287 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.734934D-01
MO Center= -7.7D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.882151 2 C s 84 -13.618198 3 Cl s
119 -13.609803 4 Cl s 22 -9.924949 1 S s
51 -8.347295 2 C py 87 -3.038374 3 Cl pz
122 2.736969 4 Cl pz 52 -2.679964 2 C pz
120 2.201841 4 Cl px 85 2.162513 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788460D-01
MO Center= -1.8D+00, -6.8D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.754226 2 C s 22 -4.778953 1 S s
20 -2.385306 1 S py 84 -2.242623 3 Cl s
119 -2.235946 4 Cl s 51 -1.986858 2 C py
23 -1.963430 1 S px 24 1.924096 1 S py
136 1.294816 5 H s 19 1.238772 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962800D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.566794 1 S pz 25 -1.704259 1 S pz
18 -0.900342 1 S pz 20 -0.835921 1 S py
24 0.554569 1 S py 83 0.464571 3 Cl pz
118 0.450052 4 Cl pz 81 -0.403147 3 Cl px
116 0.401544 4 Cl px 17 0.292883 1 S py
Vector 53 Occ=0.000000D+00 E= 4.985476D-01
MO Center= -1.6D+00, -1.9D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.734207 1 S px 22 2.513289 1 S s
49 2.294368 2 C s 84 -1.724888 3 Cl s
119 -1.727865 4 Cl s 50 1.643984 2 C px
20 1.035029 1 S py 23 -0.993421 1 S px
136 -0.945706 5 H s 24 -0.825355 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610602D-01
MO Center= -4.7D-02, -1.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.190934 4 Cl s 84 -1.285656 3 Cl s
49 -1.133005 2 C s 83 1.116694 3 Cl pz
87 -1.029858 3 Cl pz 122 -0.976017 4 Cl pz
52 -0.888772 2 C pz 21 -0.859429 1 S pz
118 0.838370 4 Cl pz 48 0.809594 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.623165D-01
MO Center= -5.9D-01, 1.2D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.231973 2 C s 84 -7.334551 3 Cl s
119 -7.121157 4 Cl s 22 -4.571066 1 S s
51 -4.535505 2 C py 135 -2.525845 5 H s
20 -1.743911 1 S py 50 1.621952 2 C px
136 1.542794 5 H s 52 -1.525392 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792732D-01
MO Center= -9.7D-01, -4.6D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.781514 3 Cl s 52 1.680483 2 C pz
119 -1.676340 4 Cl s 117 -0.578071 4 Cl py
51 -0.490684 2 C py 32 -0.451367 1 S d -1
82 0.430710 3 Cl py 83 0.424727 3 Cl pz
120 0.307059 4 Cl px 85 -0.304384 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.891109D-01
MO Center= 6.5D-01, -1.5D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.600898 1 S s 45 -1.407122 2 C s
83 1.196749 3 Cl pz 135 -1.075272 5 H s
118 -0.931853 4 Cl pz 117 0.762139 4 Cl py
116 -0.751226 4 Cl px 19 0.740523 1 S px
81 -0.737510 3 Cl px 49 -0.686094 2 C s
Vector 58 Occ=0.000000D+00 E= 6.072597D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.309152 3 Cl pz 118 1.253762 4 Cl pz
52 1.134490 2 C pz 119 -1.069777 4 Cl s
84 1.026672 3 Cl s 122 -0.671837 4 Cl pz
87 -0.514386 3 Cl pz 117 -0.492308 4 Cl py
86 0.450681 3 Cl py 80 -0.430246 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247495D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.490379 2 C s 84 -4.112081 3 Cl s
119 -4.105392 4 Cl s 135 -3.897912 5 H s
20 -3.222896 1 S py 51 -2.594595 2 C py
22 -2.157986 1 S s 136 1.951333 5 H s
24 1.694435 1 S py 21 -1.035698 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420468D-01
MO Center= 3.8D-01, -1.5D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.699203 2 C s 84 -2.620556 3 Cl s
119 -2.604633 4 Cl s 45 1.551973 2 C s
135 -1.485916 5 H s 51 -1.304541 2 C py
117 -1.292916 4 Cl py 83 -1.229218 3 Cl pz
22 0.976710 1 S s 20 -0.834935 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472135D-01
MO Center= 1.9D-01, 1.2D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.750173 2 C s 50 2.163416 2 C px
84 -2.150002 3 Cl s 119 -2.139926 4 Cl s
46 -1.563543 2 C px 6 -1.193085 1 S s
51 -1.011084 2 C py 122 0.918140 4 Cl pz
87 -0.869457 3 Cl pz 118 -0.829000 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506208D-01
MO Center= 4.7D-01, 2.9D-02, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.198967 2 C s 135 -2.104681 5 H s
22 -1.968829 1 S s 136 1.922482 5 H s
20 -1.646974 1 S py 24 1.257807 1 S py
51 -1.246007 2 C py 119 -1.241808 4 Cl s
84 -1.235620 3 Cl s 81 -1.112641 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.562903D-01
MO Center= 7.9D-01, 3.8D-02, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.474662 4 Cl px 81 1.433591 3 Cl px
120 1.184559 4 Cl px 85 -1.163405 3 Cl px
83 0.656184 3 Cl pz 25 0.622291 1 S pz
113 0.586086 4 Cl px 78 -0.564049 3 Cl px
87 -0.566538 3 Cl pz 117 -0.511220 4 Cl py
Vector 64 Occ=0.000000D+00 E= 6.601539D-01
MO Center= 4.8D-01, 1.5D-01, -2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.294604 2 C s 22 -3.878534 1 S s
119 -3.042045 4 Cl s 84 -2.994929 3 Cl s
51 -2.735887 2 C py 45 -1.478304 2 C s
135 -1.296089 5 H s 136 1.238632 5 H s
122 1.149023 4 Cl pz 82 -1.115974 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.625907D-01
MO Center= 7.2D-01, -6.0D-02, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.457137 3 Cl py 117 -1.443132 4 Cl py
86 -1.120303 3 Cl py 52 -1.085169 2 C pz
121 1.045364 4 Cl py 48 0.726827 2 C pz
84 -0.716951 3 Cl s 118 -0.667858 4 Cl pz
79 -0.650847 3 Cl py 122 0.624120 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991156D-01
MO Center= 3.4D-01, 1.8D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.369891 2 C pz 52 -0.733240 2 C pz
83 0.645207 3 Cl pz 118 0.497686 4 Cl pz
93 0.441543 3 Cl d -2 47 -0.434051 2 C py
25 0.425263 1 S pz 117 -0.383385 4 Cl py
131 0.369656 4 Cl d 1 44 -0.356188 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063873D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.784231 2 C s 22 -4.231934 1 S s
84 -1.844323 3 Cl s 119 -1.844303 4 Cl s
136 1.847537 5 H s 51 -1.169978 2 C py
20 -0.975087 1 S py 24 0.918330 1 S py
6 0.909472 1 S s 135 -0.775848 5 H s
Vector 68 Occ=0.000000D+00 E= 7.445610D-01
MO Center= 6.4D-01, 5.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.549767 3 Cl s 48 0.541554 2 C pz
117 -0.520024 4 Cl py 119 -0.502386 4 Cl s
97 0.487739 3 Cl d 2 129 0.436642 4 Cl d -1
83 0.385654 3 Cl pz 82 0.367517 3 Cl py
21 0.345565 1 S pz 86 -0.296302 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561673D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.460910 1 S s 49 3.468744 2 C s
84 -3.040690 3 Cl s 119 -3.043348 4 Cl s
50 1.123427 2 C px 46 1.103862 2 C px
136 -1.006070 5 H s 19 0.987809 1 S px
51 -0.862715 2 C py 6 -0.701098 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706168D-01
MO Center= 2.9D-01, 2.7D-01, -9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.183475 3 Cl s 119 -2.143748 4 Cl s
48 1.752306 2 C pz 118 0.832298 4 Cl pz
83 0.756727 3 Cl pz 116 0.680232 4 Cl px
81 -0.675786 3 Cl px 87 0.604664 3 Cl pz
47 -0.560213 2 C py 44 -0.472811 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066481D-01
MO Center= -1.0D+00, -4.5D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.445566 2 C s 6 -2.674384 1 S s
84 -2.292913 3 Cl s 119 -2.274203 4 Cl s
22 1.739433 1 S s 50 1.643888 2 C px
46 -1.515956 2 C px 51 -1.366359 2 C py
5 1.064108 1 S s 24 0.715439 1 S py
Vector 72 Occ=0.000000D+00 E= 8.742741D-01
MO Center= -9.5D-02, -1.3D-02, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.879260 1 S pz 83 -0.757924 3 Cl pz
119 0.732685 4 Cl s 81 -0.721330 3 Cl px
84 -0.724022 3 Cl s 116 0.711903 4 Cl px
25 -0.706482 1 S pz 48 -0.680884 2 C pz
85 0.609115 3 Cl px 120 -0.610647 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807216D-01
MO Center= -8.1D-02, 4.7D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.263693 2 C s 6 -2.748296 1 S s
46 -2.229614 2 C px 84 -1.376231 3 Cl s
119 -1.363200 4 Cl s 22 -1.265927 1 S s
51 -1.149212 2 C py 16 -0.803168 1 S px
19 -0.794265 1 S px 47 -0.741186 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913346D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.821157 2 C s 84 -6.039467 3 Cl s
119 -6.018054 4 Cl s 22 -2.560417 1 S s
51 -2.538003 2 C py 47 -2.097678 2 C py
6 -1.996611 1 S s 87 -1.400751 3 Cl pz
122 1.060679 4 Cl pz 120 0.949123 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.970801D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.614222 4 Cl s 84 1.585333 3 Cl s
48 0.889736 2 C pz 116 0.710058 4 Cl px
81 -0.704469 3 Cl px 122 0.560073 4 Cl pz
117 -0.549867 4 Cl py 96 0.510093 3 Cl d 1
87 0.490322 3 Cl pz 82 0.486252 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.578398D-01
MO Center= -3.2D-01, 3.3D-02, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.125950 2 C s 119 -2.115320 4 Cl s
84 -2.055730 3 Cl s 50 1.601874 2 C px
24 1.237804 1 S py 45 1.144044 2 C s
20 -1.097256 1 S py 46 -1.084208 2 C px
134 -0.999823 5 H s 136 0.660219 5 H s
Vector 77 Occ=0.000000D+00 E= 9.658452D-01
MO Center= -1.4D-01, 3.0D-01, -9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.283789 4 Cl s 84 2.237301 3 Cl s
52 1.990414 2 C pz 48 -1.858343 2 C pz
68 -1.146948 3 Cl s 103 1.138845 4 Cl s
51 -0.658753 2 C py 121 -0.645955 4 Cl py
44 0.633896 2 C pz 21 0.630163 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.779307D-01
MO Center= -5.2D-01, 3.7D-02, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.524874 2 C s 84 -2.854741 3 Cl s
6 -2.755039 1 S s 119 -2.754317 4 Cl s
22 2.003540 1 S s 46 -1.730885 2 C px
50 1.660068 2 C px 134 1.240621 5 H s
45 1.205386 2 C s 135 -1.153381 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040323D+00
MO Center= -1.5D+00, -7.1D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.785159 2 C s 6 -4.833196 1 S s
84 -3.998239 3 Cl s 119 -3.997662 4 Cl s
22 -3.364766 1 S s 51 -3.099088 2 C py
5 2.059812 1 S s 19 -1.791157 1 S px
52 -0.988508 2 C pz 122 0.834014 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061780D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.343118 3 Cl s 119 -1.266135 4 Cl s
142 1.081445 5 H pz 52 1.058221 2 C pz
48 -0.855761 2 C pz 32 0.555655 1 S d -1
118 0.542095 4 Cl pz 68 -0.490993 3 Cl s
103 0.484992 4 Cl s 82 -0.396728 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108882D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.484701 2 C s 84 -4.693682 3 Cl s
119 -4.704953 4 Cl s 51 -2.346041 2 C py
50 1.791694 2 C px 87 -1.217389 3 Cl pz
46 -1.138840 2 C px 6 -1.131982 1 S s
22 -1.093556 1 S s 140 -1.075235 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187005D+00
MO Center= -3.6D-01, 2.3D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.489861 2 C s 22 -6.581809 1 S s
45 -4.890821 2 C s 51 -2.726381 2 C py
6 2.604546 1 S s 23 -2.496318 1 S px
84 -2.309071 3 Cl s 119 -2.289149 4 Cl s
41 1.996751 2 C s 19 1.280690 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264816D+00
MO Center= -7.3D-02, 2.7D-01, -9.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.810614 2 C s 22 -2.636416 1 S s
84 -2.101466 3 Cl s 119 -2.075531 4 Cl s
51 -1.572065 2 C py 47 -1.339638 2 C py
45 -0.795286 2 C s 62 -0.769532 2 C d 2
23 -0.754423 1 S px 103 -0.736350 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.301170D+00
MO Center= 2.9D-01, 3.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.552823 3 Cl s 119 -2.554597 4 Cl s
68 -1.738141 3 Cl s 103 1.735403 4 Cl s
67 1.453613 3 Cl s 102 -1.452902 4 Cl s
52 1.093057 2 C pz 87 0.956303 3 Cl pz
61 -0.839375 2 C d 1 122 0.778662 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311150D+00
MO Center= -8.7D-02, 2.8D-01, -9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.067031 3 Cl s 119 -1.039375 4 Cl s
67 0.966254 3 Cl s 102 -0.952810 4 Cl s
68 -0.900950 3 Cl s 103 0.887800 4 Cl s
59 -0.779334 2 C d -1 48 0.739981 2 C pz
87 0.566774 3 Cl pz 61 0.529054 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318452D+00
MO Center= 1.5D-02, 4.0D-01, -6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.853953 2 C s 60 -0.807994 2 C d 0
62 0.752157 2 C d 2 58 -0.568278 2 C d -2
68 0.560855 3 Cl s 103 0.540582 4 Cl s
81 -0.489007 3 Cl px 45 -0.480940 2 C s
116 -0.478667 4 Cl px 67 -0.451451 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445010D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.906015 2 C s 6 -3.995971 1 S s
68 -2.302110 3 Cl s 103 -2.284236 4 Cl s
47 -1.962930 2 C py 16 -1.682409 1 S px
41 -1.642581 2 C s 49 1.613352 2 C s
46 -1.386426 2 C px 67 1.307950 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507517D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.981596 2 C s 46 -3.334799 2 C px
17 -2.545657 1 S py 84 -2.273868 3 Cl s
119 -2.274438 4 Cl s 135 -1.915390 5 H s
141 -1.871151 5 H py 134 -1.829074 5 H s
68 1.632094 3 Cl s 103 1.628930 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529206D+00
MO Center= 1.1D-01, 4.8D-01, -3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.604870 2 C pz 68 3.359780 3 Cl s
103 -3.317140 4 Cl s 61 -1.577444 2 C d 1
119 1.515581 4 Cl s 52 -1.506473 2 C pz
84 -1.508665 3 Cl s 83 1.229130 3 Cl pz
47 -1.150947 2 C py 67 -1.140912 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545842D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.923757 2 C s 6 3.003449 1 S s
22 -2.942466 1 S s 46 2.681805 2 C px
103 -2.668378 4 Cl s 68 -2.635834 3 Cl s
45 2.164015 2 C s 135 -2.133850 5 H s
141 -1.811892 5 H py 134 -1.535621 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918291D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.035194 1 S pz 15 -1.723462 1 S pz
21 -1.280955 1 S pz 48 -0.667937 2 C pz
17 -0.660296 1 S py 25 0.662747 1 S pz
14 0.558418 1 S py 20 0.415495 1 S py
12 0.393342 1 S pz 68 -0.349836 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978118D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.536278 2 C s 17 2.456387 1 S py
6 -2.113547 1 S s 84 -1.989361 3 Cl s
119 -1.984891 4 Cl s 16 -1.854699 1 S px
134 1.564296 5 H s 14 -1.458002 1 S py
20 -1.368466 1 S py 13 1.144249 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121199D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.706153 1 S s 16 2.610412 1 S px
45 -2.398892 2 C s 17 2.258643 1 S py
6 2.083978 1 S s 46 1.557764 2 C px
13 -1.480988 1 S px 49 1.202249 2 C s
14 -1.085897 1 S py 50 -1.070894 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402793D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.743887 1 S d -1 32 -0.560950 1 S d -1
119 -0.541984 4 Cl s 84 0.535078 3 Cl s
29 0.531530 1 S d 1 28 0.480908 1 S d 0
52 0.418466 2 C pz 34 -0.392455 1 S d 1
33 -0.364468 1 S d 0 30 0.270356 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406571D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.045669 2 C s 6 1.081891 1 S s
134 -0.902754 5 H s 84 -0.832031 3 Cl s
119 -0.819926 4 Cl s 28 0.725923 1 S d 0
33 -0.667750 1 S d 0 27 -0.613536 1 S d -1
51 -0.616014 2 C py 32 0.603336 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428315D+00
MO Center= -1.2D+00, -8.6D-02, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.766363 1 S d 1 34 -0.602221 1 S d 1
110 -0.493715 4 Cl px 75 0.490821 3 Cl px
113 0.473726 4 Cl px 27 -0.470474 1 S d -1
78 -0.470755 3 Cl px 32 0.380898 1 S d -1
48 -0.335208 2 C pz 81 0.310866 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470299D+00
MO Center= 7.5D-01, 7.6D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.244749 3 Cl py 76 1.170226 3 Cl py
115 1.130680 4 Cl pz 112 -1.056623 4 Cl pz
82 0.786287 3 Cl py 118 -0.749362 4 Cl pz
114 0.720031 4 Cl py 111 -0.681833 4 Cl py
78 0.605113 3 Cl px 113 -0.593129 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.481952D+00
MO Center= 6.4D-01, 3.9D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.094095 4 Cl py 79 1.058256 3 Cl py
111 -1.027598 4 Cl py 76 -0.993029 3 Cl py
49 0.981089 2 C s 78 0.834423 3 Cl px
113 0.827812 4 Cl px 75 -0.779357 3 Cl px
110 -0.773195 4 Cl px 117 -0.657906 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501059D+00
MO Center= -1.1D+00, -1.0D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.836811 1 S d 2 30 0.765093 1 S d 2
45 0.663300 2 C s 16 -0.540987 1 S px
47 -0.517084 2 C py 6 -0.490915 1 S s
26 -0.472883 1 S d -2 49 -0.435574 2 C s
134 -0.410225 5 H s 31 0.386563 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506134D+00
MO Center= 6.0D-01, 5.6D-02, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.270731 4 Cl py 80 1.179458 3 Cl pz
111 1.130308 4 Cl py 77 -1.039387 3 Cl pz
79 0.699384 3 Cl py 117 0.679869 4 Cl py
76 -0.628427 3 Cl py 83 -0.625430 3 Cl pz
115 0.554648 4 Cl pz 112 -0.481820 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518969D+00
MO Center= 4.6D-01, -9.5D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.011924 2 C s 22 -1.078441 1 S s
78 -1.050474 3 Cl px 113 -1.051132 4 Cl px
75 0.950900 3 Cl px 110 0.951751 4 Cl px
79 0.875153 3 Cl py 76 -0.807408 3 Cl py
84 -0.703460 3 Cl s 119 -0.697756 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569149D+00
MO Center= 3.5D-03, -6.1D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.430479 2 C s 134 1.341794 5 H s
17 1.073670 1 S py 46 0.914690 2 C px
80 -0.819621 3 Cl pz 115 0.750927 4 Cl pz
45 -0.716007 2 C s 77 0.702525 3 Cl pz
31 0.676755 1 S d -2 112 -0.651336 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599834D+00
MO Center= 6.8D-01, 3.4D-02, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.980937 4 Cl px 78 -0.974843 3 Cl px
48 0.941448 2 C pz 119 0.931158 4 Cl s
52 -0.922196 2 C pz 84 -0.892469 3 Cl s
80 0.789361 3 Cl pz 110 -0.772062 4 Cl px
75 0.767856 3 Cl px 115 0.736202 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605631D+00
MO Center= 1.3D-01, 5.5D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.425990 2 C s 84 -1.456206 3 Cl s
119 -1.419597 4 Cl s 50 0.963892 2 C px
134 -0.910368 5 H s 46 -0.865762 2 C px
17 -0.845884 1 S py 31 -0.775545 1 S d -2
51 -0.690096 2 C py 24 0.661723 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618058D+00
MO Center= 3.8D-01, -6.8D-03, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.330084 1 S s 49 -1.232691 2 C s
80 -0.659824 3 Cl pz 114 -0.584450 4 Cl py
77 0.552690 3 Cl pz 31 -0.516244 1 S d -2
135 -0.509449 5 H s 111 0.496369 4 Cl py
92 0.463222 3 Cl d 2 45 0.412701 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620215D+00
MO Center= 7.1D-01, 1.2D-01, -6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.574857 3 Cl d 2 78 0.488396 3 Cl px
113 -0.481142 4 Cl px 127 -0.447387 4 Cl d 2
126 -0.407657 4 Cl d 1 75 -0.403811 3 Cl px
110 0.396670 4 Cl px 124 0.398092 4 Cl d -1
97 -0.388447 3 Cl d 2 91 -0.380629 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.632732D+00
MO Center= 5.6D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.846712 2 C pz 78 -0.686849 3 Cl px
113 0.689871 4 Cl px 75 0.536122 3 Cl px
110 -0.538579 4 Cl px 89 0.439854 3 Cl d -1
88 0.417484 3 Cl d -2 124 0.414856 4 Cl d -1
68 0.385937 3 Cl s 103 -0.385123 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695879D+00
MO Center= 9.9D-02, 7.5D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.524864 2 C s 45 1.473827 2 C s
17 -1.294599 1 S py 134 -1.190493 5 H s
84 1.069849 3 Cl s 119 1.068079 4 Cl s
46 -0.975387 2 C px 6 -0.948798 1 S s
16 -0.942206 1 S px 31 -0.786290 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713554D+00
MO Center= 5.9D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.566775 4 Cl d 2 89 0.500958 3 Cl d -1
48 -0.482662 2 C pz 132 -0.434387 4 Cl d 2
94 -0.396478 3 Cl d -1 119 -0.382441 4 Cl s
84 0.370315 3 Cl s 88 -0.351453 3 Cl d -2
29 0.338319 1 S d 1 126 -0.337160 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740649D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.551197 2 C s 6 -1.726939 1 S s
22 -1.719308 1 S s 84 -1.304917 3 Cl s
119 -1.300991 4 Cl s 47 -1.091185 2 C py
51 -0.933927 2 C py 45 0.913308 2 C s
16 -0.850500 1 S px 134 0.761473 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753067D+00
MO Center= 6.1D-01, 1.1D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.662340 2 C s 84 -2.397980 3 Cl s
119 -2.388454 4 Cl s 6 -1.362214 1 S s
46 -1.333331 2 C px 51 -1.149017 2 C py
50 1.014320 2 C px 134 0.900158 5 H s
135 -0.798224 5 H s 20 -0.688993 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788668D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.242799 2 C pz 103 -0.642552 4 Cl s
52 -0.637405 2 C pz 68 0.639019 3 Cl s
125 -0.587448 4 Cl d 0 115 0.526649 4 Cl pz
80 0.489602 3 Cl pz 130 0.482171 4 Cl d 0
84 -0.455032 3 Cl s 91 -0.440639 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805921D+00
MO Center= 6.3D-01, 1.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.229851 2 C pz 103 -0.843592 4 Cl s
68 0.834995 3 Cl s 83 0.663225 3 Cl pz
119 -0.602819 4 Cl s 84 0.583571 3 Cl s
90 -0.579223 3 Cl d 0 95 0.543038 3 Cl d 0
118 0.511183 4 Cl pz 124 -0.490625 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856599D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.423093 5 H s 6 -2.018055 1 S s
49 1.953142 2 C s 45 1.789295 2 C s
133 -1.146979 5 H s 135 -1.089811 5 H s
84 -1.069144 3 Cl s 119 -1.061165 4 Cl s
47 -0.834079 2 C py 19 -0.758034 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942281D+00
MO Center= -2.3D-01, -2.8D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.687295 2 C s 134 -2.521988 5 H s
45 2.326984 2 C s 17 -1.511342 1 S py
68 -1.370108 3 Cl s 103 -1.350701 4 Cl s
47 -1.229674 2 C py 22 -1.148537 1 S s
141 -0.929237 5 H py 133 0.874925 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184732D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.862694 2 C s 45 3.583897 2 C s
6 -1.660842 1 S s 22 1.650666 1 S s
43 -1.584409 2 C py 16 -1.406704 1 S px
39 1.076660 2 C py 84 1.038780 3 Cl s
119 1.033937 4 Cl s 68 -0.814340 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367126D+00
MO Center= -8.0D-02, 5.1D-01, -1.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795856 2 C px 103 -1.220890 4 Cl s
68 -1.177857 3 Cl s 38 -1.162064 2 C px
6 1.041519 1 S s 80 -1.005894 3 Cl pz
45 0.964306 2 C s 16 0.858820 1 S px
46 0.824414 2 C px 115 0.813014 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380744D+00
MO Center= 2.9D-02, 5.4D-01, -1.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.632479 2 C pz 68 1.584095 3 Cl s
103 -1.534954 4 Cl s 80 1.165453 3 Cl pz
40 -1.099458 2 C pz 61 -1.073435 2 C d 1
48 0.974077 2 C pz 78 -0.857514 3 Cl px
113 0.852622 4 Cl px 115 0.806914 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586752D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.941081 2 C s 57 -1.014172 2 C d 2
45 -0.773648 2 C s 62 0.727261 2 C d 2
84 -0.708476 3 Cl s 119 -0.704949 4 Cl s
22 -0.668297 1 S s 51 -0.521252 2 C py
47 0.438132 2 C py 54 0.415112 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639506D+00
MO Center= -1.7D-01, 6.4D-01, 2.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.884705 2 C d 0 46 0.634232 2 C px
49 -0.620296 2 C s 58 -0.603334 2 C d -2
60 -0.520450 2 C d 0 103 -0.516140 4 Cl s
80 -0.500371 3 Cl pz 115 0.489503 4 Cl pz
68 -0.471150 3 Cl s 119 0.459225 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642395D+00
MO Center= -1.4D-01, 6.6D-01, 2.4D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.899992 2 C pz 68 0.815655 3 Cl s
59 -0.792222 2 C d -1 103 -0.770065 4 Cl s
54 0.715139 2 C d -1 56 -0.693961 2 C d 1
78 -0.487951 3 Cl px 113 0.487646 4 Cl px
60 -0.468557 2 C d 0 80 0.470453 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729250D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.685469 2 C px 6 1.555770 1 S s
58 -1.152245 2 C d -2 53 1.030608 2 C d -2
22 -0.835476 1 S s 16 0.749790 1 S px
68 -0.743600 3 Cl s 103 -0.726250 4 Cl s
84 0.697176 3 Cl s 119 0.686068 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739845D+00
MO Center= -1.7D-01, 6.3D-01, 1.8D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.058842 2 C pz 56 0.802527 2 C d 1
61 -0.703168 2 C d 1 54 0.665584 2 C d -1
103 -0.658025 4 Cl s 68 0.618141 3 Cl s
59 -0.602547 2 C d -1 55 0.414450 2 C d 0
60 -0.368947 2 C d 0 47 -0.340161 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937098D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188250 5 H pz 142 -0.785234 5 H pz
84 -0.635022 3 Cl s 119 0.618811 4 Cl s
138 -0.383989 5 H py 52 -0.352537 2 C pz
141 0.253806 5 H py 21 0.230678 1 S pz
118 -0.146085 4 Cl pz 83 -0.132210 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997681D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.563527 2 C s 6 -1.609519 1 S s
137 1.086151 5 H px 84 -1.014113 3 Cl s
119 -1.011571 4 Cl s 140 -0.830676 5 H px
141 0.738948 5 H py 135 0.695294 5 H s
138 -0.609515 5 H py 51 -0.574872 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087878D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.876287 2 C s 84 -1.818708 3 Cl s
119 -1.816956 4 Cl s 22 -1.306793 1 S s
135 -1.223814 5 H s 141 -1.143400 5 H py
51 -1.131766 2 C py 138 1.066424 5 H py
137 0.585390 5 H px 47 -0.547053 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266298D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015850 1 S s 49 -2.825333 2 C s
3 -2.562195 1 S s 5 -1.886662 1 S s
84 1.076368 3 Cl s 119 1.073289 4 Cl s
6 0.990927 1 S s 51 0.720260 2 C py
2 0.456618 1 S s 134 0.341242 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012395D+01
MO Center= 8.0D-01, 2.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.551029 3 Cl s 65 -2.149108 3 Cl s
101 -1.895470 4 Cl s 67 -1.622898 3 Cl s
100 1.597498 4 Cl s 68 1.333701 3 Cl s
102 1.195405 4 Cl s 84 -1.116924 3 Cl s
119 1.115120 4 Cl s 103 -0.937943 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012454D+01
MO Center= 8.0D-01, -5.4D-02, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.554151 4 Cl s 100 -2.149704 4 Cl s
49 -1.991116 2 C s 66 1.899858 3 Cl s
102 -1.658667 4 Cl s 65 -1.598358 3 Cl s
22 1.567214 1 S s 103 1.506291 4 Cl s
67 -1.244173 3 Cl s 68 1.173861 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769615D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.311611 1 S pz 9 -1.154094 1 S pz
15 -0.911634 1 S pz 18 0.593259 1 S pz
11 -0.423696 1 S py 8 0.372813 1 S py
21 -0.343537 1 S pz 14 0.294488 1 S py
17 -0.191670 1 S py 25 0.183182 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778448D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.431412 2 C s 11 1.087467 1 S py
8 -0.951313 1 S py 14 -0.789720 1 S py
10 -0.785284 1 S px 17 0.691799 1 S py
7 0.686681 1 S px 13 0.570431 1 S px
84 -0.568222 3 Cl s 119 -0.566697 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794138D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161575 1 S px 7 -1.003495 1 S px
16 0.933301 1 S px 13 -0.920904 1 S px
45 -0.883728 2 C s 11 0.760592 1 S py
6 0.735561 1 S s 17 0.698810 1 S py
22 -0.694016 1 S s 8 -0.657108 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365684D+01
MO Center= -1.9D-01, 6.7D-01, 3.2D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182401 2 C s 36 2.026368 2 C s
49 1.939258 2 C s 45 -0.852088 2 C s
22 -0.808654 1 S s 41 0.585923 2 C s
84 -0.545968 3 Cl s 119 -0.544432 4 Cl s
51 -0.406959 2 C py 23 -0.278095 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612674D+01
MO Center= 8.0D-01, 7.8D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.136278 3 Cl py 70 2.114304 3 Cl py
109 -1.899643 4 Cl pz 106 -1.879918 4 Cl pz
76 -1.499726 3 Cl py 112 1.331547 4 Cl pz
108 -1.280680 4 Cl py 105 -1.267629 4 Cl py
111 0.900491 4 Cl py 72 -0.847864 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619525D+01
MO Center= 8.0D-01, 6.8D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.220669 3 Cl py 70 2.199244 3 Cl py
108 2.190496 4 Cl py 105 2.169398 4 Cl py
76 -1.566953 3 Cl py 111 -1.546174 4 Cl py
49 0.895128 2 C s 79 0.827897 3 Cl py
114 0.818520 4 Cl py 107 0.794280 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621259D+01
MO Center= 7.9D-01, 8.7D-02, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.733772 4 Cl py 105 -1.717350 4 Cl py
72 1.635216 3 Cl px 69 1.619690 3 Cl px
107 -1.605701 4 Cl px 104 -1.590453 4 Cl px
74 1.405107 3 Cl pz 71 1.391695 3 Cl pz
111 1.225417 4 Cl py 73 1.192251 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625157D+01
MO Center= 8.0D-01, 8.1D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.085533 3 Cl px 69 2.066490 3 Cl px
107 2.072152 4 Cl px 104 2.053220 4 Cl px
75 -1.477478 3 Cl px 110 -1.467903 4 Cl px
109 -1.261259 4 Cl pz 106 -1.249990 4 Cl pz
73 -0.944196 3 Cl py 70 -0.935645 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701628D+01
MO Center= 7.8D-01, 8.6D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.849308 3 Cl pz 74 1.852653 3 Cl pz
104 1.668394 4 Cl px 107 1.671545 4 Cl px
69 -1.632221 3 Cl px 72 -1.635290 3 Cl px
106 1.496404 4 Cl pz 109 1.499230 4 Cl pz
77 -1.403088 3 Cl pz 110 -1.263128 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727470D+01
MO Center= 7.8D-01, 9.7D-02, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.287212 3 Cl pz 74 2.286640 3 Cl pz
106 -1.967513 4 Cl pz 109 -1.967093 4 Cl pz
77 -1.754453 3 Cl pz 112 1.508097 4 Cl pz
80 1.190984 3 Cl pz 45 -1.105310 2 C s
105 1.097973 4 Cl py 108 1.097633 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895680D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880636 1 S s 1 -1.538789 1 S s
3 -1.365218 1 S s 4 0.911440 1 S s
49 -0.636289 2 C s 5 -0.415400 1 S s
84 0.250365 3 Cl s 119 0.249638 4 Cl s
6 0.228600 1 S s 51 0.163153 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162250D+02
MO Center= 7.9D-01, 8.4D-02, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.364595 3 Cl s 99 -1.347871 4 Cl s
63 -1.097398 3 Cl s 98 1.083951 4 Cl s
65 -1.034539 3 Cl s 100 1.021842 4 Cl s
66 0.706119 3 Cl s 101 -0.697423 4 Cl s
67 -0.328593 3 Cl s 102 0.324365 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162336D+02
MO Center= 7.9D-01, 7.3D-02, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.364666 4 Cl s 64 1.347949 3 Cl s
98 -1.097413 4 Cl s 63 -1.083967 3 Cl s
100 -1.035001 4 Cl s 65 -1.022339 3 Cl s
101 0.707403 4 Cl s 66 0.698779 3 Cl s
49 -0.451572 2 C s 22 0.363657 1 S s
center of mass
--------------
x = -0.07368390 y = 0.12454915 z = -0.30739922
moments of inertia (a.u.)
------------------
567.331327552074 -46.220828784607 -15.446832906655
-46.220828784607 1008.418222289013 146.985691667718
-15.446832906655 146.985691667718 599.025990943785
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.008328 3.535804 3.535804 -7.063280
1 0 1 0 -0.727828 -3.216043 -3.216043 5.704259
1 0 0 1 0.108721 9.031916 9.031916 -17.955110
2 2 0 0 -42.108969 -151.990401 -151.990401 261.871833
2 1 1 0 0.443464 -12.724573 -12.724573 25.892611
2 1 0 1 0.120384 -5.448427 -5.448427 11.017237
2 0 2 0 -38.917013 -41.006954 -41.006954 43.096894
2 0 1 1 1.529838 36.737263 36.737263 -71.944687
2 0 0 2 -42.438380 -142.962127 -142.962127 243.485875
Line search:
step= 1.00 grad=-2.1D-05 hess=-5.0D-06 energy= -1357.286855 mode=negative
new step= 2.00 predicted energy= -1357.286890
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 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76121557 -0.14368759 -0.22222945
2 C 6.0000 -0.19038562 0.68075013 0.03322261
3 Cl 17.0000 0.78654121 0.52880528 -1.55830172
4 Cl 17.0000 0.79661490 -0.37560113 1.22456695
5 H 1.0000 -1.41181667 -1.39240019 -0.61523261
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 249.1824458245
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.2186127669 5.6645852230 -18.2265188371
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 701.9
Time prior to 1st pass: 701.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868094799 -1.61D+03 3.29D-04 1.06D-04 703.3
d= 0,ls=0.0,diis 2 -1357.2868336739 -2.42D-05 5.44D-05 7.02D-06 704.7
d= 0,ls=0.0,diis 3 -1357.2868347385 -1.06D-06 2.26D-05 8.01D-06 706.0
d= 0,ls=0.0,diis 4 -1357.2868358325 -1.09D-06 1.03D-05 3.36D-07 707.4
d= 0,ls=0.0,diis 5 -1357.2868359121 -7.95D-08 5.46D-06 4.58D-08 708.8
Total DFT energy = -1357.286835912065
One electron energy = -2381.024247464556
Coulomb energy = 862.627109990872
Exchange-Corr. energy = -88.072144262888
Nuclear repulsion energy = 249.182445824506
Numeric. integr. density = 58.000005023379
Total iterative time = 6.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024809D+02
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024807D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972667D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045012D+01
MO Center= -1.9D-01, 6.8D-01, 3.3D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464335 2 C s
49 0.029498 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622712D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615899 4 Cl s 100 0.496180 4 Cl s
99 -0.327193 4 Cl s 98 -0.121944 4 Cl s
102 0.050269 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622564D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615898 3 Cl s 65 0.496181 3 Cl s
64 -0.327193 3 Cl s 63 -0.121944 3 Cl s
67 0.050283 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092276D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598022 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046416 1 S s 49 0.037420 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347076D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.800188 4 Cl pz 105 -0.692608 4 Cl py
104 0.642797 4 Cl px 109 0.216913 4 Cl pz
108 -0.187747 4 Cl py 107 0.174247 4 Cl px
112 0.029859 4 Cl pz 111 -0.025873 4 Cl py
Vector 9 Occ=2.000000D+00 E=-7.346924D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.058430 3 Cl pz 69 -0.636602 3 Cl px
74 0.286914 3 Cl pz 72 -0.172568 3 Cl px
70 0.087495 3 Cl py 77 0.039512 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.341561D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.902580 4 Cl px 106 -0.838630 4 Cl pz
107 0.244568 4 Cl px 109 -0.227240 4 Cl pz
105 -0.131221 4 Cl py 108 -0.035555 4 Cl py
110 0.032608 4 Cl px 112 -0.030301 4 Cl pz
Vector 11 Occ=2.000000D+00 E=-7.341436D+00
MO Center= 8.0D-01, -3.8D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.018609 4 Cl py 104 0.553888 4 Cl px
106 0.436736 4 Cl pz 108 0.276003 4 Cl py
107 0.150085 4 Cl px 109 0.118341 4 Cl pz
111 0.036815 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341416D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.918865 3 Cl px 71 0.600189 3 Cl pz
70 -0.574942 3 Cl py 72 0.248980 3 Cl px
74 0.162631 3 Cl pz 73 -0.155789 3 Cl py
75 0.033198 3 Cl px
Vector 13 Occ=2.000000D+00 E=-7.341287D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.094047 3 Cl py 69 0.533878 3 Cl px
73 0.296445 3 Cl py 71 0.230656 3 Cl pz
72 0.144663 3 Cl px 74 0.062497 3 Cl pz
76 0.039532 3 Cl py
Vector 14 Occ=2.000000D+00 E=-6.013969D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.644580 1 S py 8 0.344730 1 S py
10 0.214341 1 S px 12 0.201763 1 S pz
7 0.114671 1 S px 9 0.107906 1 S pz
14 0.051061 1 S py
Vector 15 Occ=2.000000D+00 E=-6.010916D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675489 1 S px 7 0.361607 1 S px
11 -0.204051 1 S py 8 -0.109199 1 S py
12 -0.066248 1 S pz 13 0.052617 1 S px
9 -0.035453 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007683D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.676461 1 S pz 9 0.362427 1 S pz
11 -0.212462 1 S py 8 -0.113831 1 S py
15 0.050654 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.831430D-01
MO Center= 3.1D-01, 1.6D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.342967 4 Cl s 67 0.341088 3 Cl s
103 0.314515 4 Cl s 68 0.312864 3 Cl s
49 -0.292897 2 C s 41 0.238377 2 C s
101 -0.233303 4 Cl s 66 -0.232040 3 Cl s
5 0.176142 1 S s 22 0.132169 1 S s
Vector 18 Occ=2.000000D+00 E=-7.118104D-01
MO Center= 7.1D-01, 1.2D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.442719 3 Cl s 102 -0.440146 4 Cl s
68 0.403293 3 Cl s 103 -0.400927 4 Cl s
66 -0.296507 3 Cl s 101 0.294776 4 Cl s
65 -0.147426 3 Cl s 100 0.146567 4 Cl s
64 0.074883 3 Cl s 99 -0.074446 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.561048D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543334 1 S s 6 0.344064 1 S s
4 -0.311504 1 S s 102 -0.206275 4 Cl s
67 -0.203707 3 Cl s 103 -0.195107 4 Cl s
68 -0.192553 3 Cl s 3 -0.168603 1 S s
101 0.137177 4 Cl s 66 0.135459 3 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636084D-01
MO Center= -3.3D-01, -2.1D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367530 2 C s 45 0.323686 2 C s
49 -0.233341 2 C s 5 -0.226651 1 S s
68 -0.196639 3 Cl s 103 -0.196458 4 Cl s
67 -0.177546 3 Cl s 102 -0.177233 4 Cl s
6 -0.176286 1 S s 17 0.139712 1 S py
Vector 21 Occ=2.000000D+00 E=-3.267732D-01
MO Center= -6.6D-01, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295789 1 S py 80 -0.181848 3 Cl pz
134 -0.176833 5 H s 42 -0.172525 2 C px
115 0.170271 4 Cl pz 14 0.160566 1 S py
6 0.132867 1 S s 71 0.118729 3 Cl pz
46 -0.117355 2 C px 133 -0.117770 5 H s
Vector 22 Occ=2.000000D+00 E=-2.932591D-01
MO Center= 3.9D-01, 1.7D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233989 4 Cl px 78 0.231369 3 Cl px
44 0.204595 2 C pz 80 -0.191611 3 Cl pz
114 0.155687 4 Cl py 48 0.154559 2 C pz
104 0.149652 4 Cl px 69 -0.148014 3 Cl px
18 0.138175 1 S pz 71 0.124598 3 Cl pz
Vector 23 Occ=2.000000D+00 E=-2.660956D-01
MO Center= -3.3D-01, 1.1D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.296814 2 C s 16 0.269155 1 S px
6 -0.226789 1 S s 114 -0.225772 4 Cl py
79 -0.187227 3 Cl py 5 -0.160663 1 S s
22 -0.158262 1 S s 13 0.144376 1 S px
105 0.141912 4 Cl py 117 -0.133414 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.328368D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.266483 3 Cl py 115 0.255584 4 Cl pz
49 -0.220154 2 C s 82 0.170705 3 Cl py
6 -0.165559 1 S s 70 -0.165645 3 Cl py
78 -0.161846 3 Cl px 106 -0.161099 4 Cl pz
113 -0.160398 4 Cl px 118 0.160892 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.028421D-01
MO Center= 5.6D-01, 4.1D-02, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.343879 4 Cl py 79 -0.303063 3 Cl py
117 0.233235 4 Cl py 82 -0.212989 3 Cl py
105 -0.210205 4 Cl py 70 0.186596 3 Cl py
80 -0.165900 3 Cl pz 78 -0.159175 3 Cl px
111 0.158095 4 Cl py 113 0.154176 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.816798D-01
MO Center= -1.7D-01, 4.6D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308625 1 S px 113 0.305384 4 Cl px
78 0.302157 3 Cl px 116 0.217181 4 Cl px
81 0.214665 3 Cl px 104 -0.188235 4 Cl px
69 -0.186214 3 Cl px 6 -0.171770 1 S s
13 0.160307 1 S px 19 0.155353 1 S px
Vector 27 Occ=2.000000D+00 E=-1.738445D-01
MO Center= 7.0D-01, 1.1D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.378735 4 Cl pz 80 0.283352 3 Cl pz
118 0.273350 4 Cl pz 79 -0.253559 3 Cl py
106 -0.230563 4 Cl pz 83 0.200598 3 Cl pz
82 -0.188423 3 Cl py 112 0.174302 4 Cl pz
71 -0.172925 3 Cl pz 78 0.158225 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.287768D-01
MO Center= -1.2D+00, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503936 1 S pz 21 0.347722 1 S pz
15 0.242507 1 S pz 113 0.200487 4 Cl px
78 -0.199327 3 Cl px 12 -0.167141 1 S pz
17 -0.159226 1 S py 81 -0.154401 3 Cl px
116 0.154903 4 Cl px 104 -0.122180 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.913699D-02
MO Center= -5.6D-02, 5.3D-01, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388362 2 C s 47 0.307553 2 C py
43 0.267049 2 C py 49 0.265201 2 C s
22 -0.246475 1 S s 41 0.241622 2 C s
114 -0.226216 4 Cl py 79 -0.195303 3 Cl py
117 -0.187732 4 Cl py 39 0.182455 2 C py
Vector 30 Occ=0.000000D+00 E= 1.294045D-01
MO Center= -2.4D+00, -2.0D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.448961 1 S s 136 -3.877007 5 H s
49 -2.315600 2 C s 23 1.802314 1 S px
24 -0.985741 1 S py 51 0.606969 2 C py
19 -0.561767 1 S px 6 -0.478044 1 S s
135 0.416891 5 H s 25 -0.316386 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.613733D-01
MO Center= 1.1D+00, -3.5D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.675701 2 C s 84 -3.618597 3 Cl s
119 -3.624809 4 Cl s 50 2.094563 2 C px
87 -1.692833 3 Cl pz 22 1.427860 1 S s
122 1.423764 4 Cl pz 23 1.412905 1 S px
51 -1.278047 2 C py 120 1.167956 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.635976D-01
MO Center= -1.5D+00, -4.7D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.425830 2 C s 22 -2.919611 1 S s
23 -2.458539 1 S px 136 -1.860683 5 H s
24 -1.664408 1 S py 51 -1.083161 2 C py
84 -0.774689 3 Cl s 50 -0.767522 2 C px
119 -0.767677 4 Cl s 25 -0.512634 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.708504D-01
MO Center= -2.0D+00, 7.4D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.398564 2 C s 22 -6.626384 1 S s
119 -3.175693 4 Cl s 51 -2.653858 2 C py
84 -2.662195 3 Cl s 136 1.356718 5 H s
24 -1.290059 1 S py 50 -1.155433 2 C px
19 -0.978358 1 S px 52 -0.677590 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714872D-01
MO Center= 7.7D-01, -1.4D-01, -1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.758014 3 Cl s 119 -2.117533 4 Cl s
87 1.644575 3 Cl pz 52 1.592529 2 C pz
122 1.272635 4 Cl pz 49 -1.111922 2 C s
85 -1.024410 3 Cl px 120 0.914673 4 Cl px
121 -0.891020 4 Cl py 25 0.687181 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.886966D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.259069 1 S pz 52 -2.050333 2 C pz
84 -1.578045 3 Cl s 119 1.544894 4 Cl s
21 -0.996282 1 S pz 87 -0.809445 3 Cl pz
121 0.722713 4 Cl py 24 -0.711033 1 S py
51 0.652010 2 C py 85 0.548099 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072351D-01
MO Center= -2.6D-01, 4.3D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.611949 2 C s 22 -6.658503 1 S s
84 -4.274894 3 Cl s 119 -4.267038 4 Cl s
136 3.566248 5 H s 51 -3.454942 2 C py
24 3.299806 1 S py 50 1.443276 2 C px
23 -1.226581 1 S px 87 -1.210970 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.187347D-01
MO Center= 9.0D-01, -1.4D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.915122 2 C s 22 -2.731049 1 S s
84 -1.881707 3 Cl s 119 -1.871079 4 Cl s
51 -1.573292 2 C py 23 -1.377474 1 S px
85 1.227095 3 Cl px 120 1.223189 4 Cl px
45 -0.605246 2 C s 50 -0.572621 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303634D-01
MO Center= 6.4D-01, 2.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.416872 3 Cl py 121 -1.177704 4 Cl py
84 -0.722751 3 Cl s 119 0.681920 4 Cl s
122 -0.649771 4 Cl pz 82 -0.643220 3 Cl py
117 0.591020 4 Cl py 52 -0.463146 2 C pz
118 0.223919 4 Cl pz 87 0.209620 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.342814D-01
MO Center= -5.4D-01, -4.2D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.504193 5 H s 22 -3.921768 1 S s
24 2.426625 1 S py 49 -1.607160 2 C s
121 1.217597 4 Cl py 20 -1.060120 1 S py
45 1.057544 2 C s 50 -1.014156 2 C px
87 0.998651 3 Cl pz 19 -0.751273 1 S px
Vector 40 Occ=0.000000D+00 E= 2.487027D-01
MO Center= 5.3D-01, 2.9D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.961978 2 C s 22 -8.482345 1 S s
51 -5.228259 2 C py 84 -5.168985 3 Cl s
119 -4.718440 4 Cl s 136 2.907211 5 H s
122 2.204280 4 Cl pz 52 -2.021117 2 C pz
23 -1.944640 1 S px 24 1.486235 1 S py
Vector 41 Occ=0.000000D+00 E= 2.501350D-01
MO Center= -6.6D-02, 4.4D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.466649 4 Cl s 52 -2.178971 2 C pz
49 -2.026488 2 C s 120 -1.512146 4 Cl px
51 1.499555 2 C py 85 1.239912 3 Cl px
87 1.157611 3 Cl pz 22 1.113820 1 S s
84 -1.073145 3 Cl s 86 -1.063399 3 Cl py
Vector 42 Occ=0.000000D+00 E= 2.573420D-01
MO Center= 7.3D-01, 6.1D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.298991 2 C pz 119 -2.285703 4 Cl s
84 1.818256 3 Cl s 85 1.227219 3 Cl px
120 -1.198395 4 Cl px 25 -1.109996 1 S pz
51 -0.891149 2 C py 121 -0.885714 4 Cl py
116 0.777132 4 Cl px 81 -0.768988 3 Cl px
Vector 43 Occ=0.000000D+00 E= 2.610017D-01
MO Center= -3.2D-01, 1.1D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.605127 2 C s 84 -5.916869 3 Cl s
50 5.839382 2 C px 119 -5.699764 4 Cl s
51 -2.428205 2 C py 24 1.911024 1 S py
136 1.640276 5 H s 22 1.497024 1 S s
87 -1.172963 3 Cl pz 122 0.968350 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.720336D-01
MO Center= -1.1D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.666616 1 S s 49 -11.245529 2 C s
23 3.468495 1 S px 136 -3.064754 5 H s
50 1.997779 2 C px 6 -1.468253 1 S s
51 1.440864 2 C py 84 1.098438 3 Cl s
45 1.018732 2 C s 119 1.002286 4 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821185D-01
MO Center= -8.9D-01, 3.1D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.812748 2 C s 22 -3.431667 1 S s
135 2.655646 5 H s 23 -1.910700 1 S px
136 -1.899958 5 H s 24 -1.850360 1 S py
20 1.678643 1 S py 119 -1.309145 4 Cl s
121 -1.102717 4 Cl py 84 -1.080615 3 Cl s
Vector 46 Occ=0.000000D+00 E= 2.881414D-01
MO Center= -3.4D-02, 4.6D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.326595 2 C pz 84 3.918429 3 Cl s
119 -3.853538 4 Cl s 51 -1.756310 2 C py
121 -1.503225 4 Cl py 86 1.431098 3 Cl py
25 -1.251643 1 S pz 85 -1.236933 3 Cl px
120 1.237991 4 Cl px 48 -1.027283 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.025698D-01
MO Center= -8.6D-01, 9.5D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.577422 2 C s 84 -5.574493 3 Cl s
119 -5.551456 4 Cl s 50 5.064043 2 C px
24 2.745857 1 S py 51 -2.426318 2 C py
87 -1.764451 3 Cl pz 19 -1.632203 1 S px
136 1.625745 5 H s 122 1.377420 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.289117D-01
MO Center= 3.4D-01, 1.2D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.383373 1 S s 119 -5.967535 4 Cl s
84 -5.714767 3 Cl s 50 4.245730 2 C px
23 3.069501 1 S px 87 -1.748309 3 Cl pz
120 1.410355 4 Cl px 85 1.343157 3 Cl px
121 -1.306265 4 Cl py 122 1.311506 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.398424D-01
MO Center= 5.0D-01, 1.7D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.561511 4 Cl s 84 7.352632 3 Cl s
52 3.403162 2 C pz 87 2.507862 3 Cl pz
122 1.958276 4 Cl pz 121 -1.615030 4 Cl py
120 1.376578 4 Cl px 85 -1.350428 3 Cl px
51 -1.273324 2 C py 68 -1.017647 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.739907D-01
MO Center= -7.8D-01, 6.2D-01, 1.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 37.063000 2 C s 84 -13.815421 3 Cl s
119 -13.496654 4 Cl s 22 -10.045028 1 S s
51 -8.371563 2 C py 87 -3.087245 3 Cl pz
52 -2.809854 2 C pz 122 2.695613 4 Cl pz
85 2.197279 3 Cl px 120 2.155491 4 Cl px
Vector 51 Occ=0.000000D+00 E= 4.787756D-01
MO Center= -1.8D+00, -6.9D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.946360 2 C s 22 -4.839993 1 S s
20 -2.396099 1 S py 84 -2.319751 3 Cl s
119 -2.294700 4 Cl s 51 -2.026750 2 C py
23 -1.984140 1 S px 24 1.929106 1 S py
136 1.300470 5 H s 19 1.243599 1 S px
Vector 52 Occ=0.000000D+00 E= 4.961896D-01
MO Center= -1.8D+00, -1.2D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.585392 1 S pz 25 -1.716997 1 S pz
18 -0.905216 1 S pz 20 -0.765139 1 S py
24 0.504266 1 S py 118 0.468890 4 Cl pz
83 0.450067 3 Cl pz 116 0.430827 4 Cl px
81 -0.377971 3 Cl px 17 0.269830 1 S py
Vector 53 Occ=0.000000D+00 E= 4.988334D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.728493 1 S px 22 2.492895 1 S s
49 2.366289 2 C s 84 -1.800625 3 Cl s
119 -1.705648 4 Cl s 50 1.650707 2 C px
20 1.071512 1 S py 23 -0.993660 1 S px
136 -0.944405 5 H s 24 -0.846643 1 S py
Vector 54 Occ=0.000000D+00 E= 5.608800D-01
MO Center= -2.7D-01, -2.0D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.035526 2 C s 84 -5.802152 3 Cl s
119 -2.934670 4 Cl s 22 -2.778790 1 S s
51 -2.494415 2 C py 87 -1.753651 3 Cl pz
52 -1.713953 2 C pz 135 -1.531245 5 H s
118 1.127158 4 Cl pz 21 -1.060000 1 S pz
Vector 55 Occ=0.000000D+00 E= 5.618892D-01
MO Center= -3.8D-01, 5.9D-02, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.537508 2 C s 119 -6.746582 4 Cl s
84 -4.739177 3 Cl s 51 -3.811730 2 C py
22 -3.700680 1 S s 135 -1.974788 5 H s
20 -1.561614 1 S py 122 1.434714 4 Cl pz
50 1.287811 2 C px 136 1.231847 5 H s
Vector 56 Occ=0.000000D+00 E= 5.792913D-01
MO Center= -9.6D-01, -4.7D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.831207 4 Cl s 52 -1.628829 2 C pz
84 -1.623840 3 Cl s 51 0.631494 2 C py
117 0.605451 4 Cl py 32 0.456799 1 S d -1
82 -0.446631 3 Cl py 83 -0.379473 3 Cl pz
49 -0.367977 2 C s 120 -0.311299 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.892139D-01
MO Center= 6.5D-01, -1.5D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.576189 1 S s 45 -1.413017 2 C s
83 1.187971 3 Cl pz 135 -1.098635 5 H s
118 -0.925808 4 Cl pz 19 0.748059 1 S px
116 -0.749375 4 Cl px 117 0.750267 4 Cl py
81 -0.727353 3 Cl px 120 0.638308 4 Cl px
Vector 58 Occ=0.000000D+00 E= 6.070263D-01
MO Center= 4.5D-01, 2.1D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.304487 3 Cl pz 118 1.266720 4 Cl pz
52 1.114717 2 C pz 119 -1.108166 4 Cl s
84 0.965414 3 Cl s 122 -0.671030 4 Cl pz
87 -0.525952 3 Cl pz 117 -0.485491 4 Cl py
86 0.447043 3 Cl py 80 -0.430272 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.249470D-01
MO Center= -8.9D-01, -3.2D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.572220 2 C s 84 -4.154191 3 Cl s
119 -4.100599 4 Cl s 135 -3.878184 5 H s
20 -3.219560 1 S py 51 -2.605817 2 C py
22 -2.205135 1 S s 136 1.951905 5 H s
24 1.698407 1 S py 21 -1.009433 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.423713D-01
MO Center= 3.6D-01, -1.5D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.815377 2 C s 84 -2.677453 3 Cl s
119 -2.660711 4 Cl s 45 1.571850 2 C s
135 -1.524269 5 H s 51 -1.327687 2 C py
117 -1.295769 4 Cl py 83 -1.224431 3 Cl pz
22 0.976637 1 S s 20 -0.867658 1 S py
Vector 61 Occ=0.000000D+00 E= 6.473650D-01
MO Center= 2.0D-01, 1.4D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.002163 2 C s 119 -2.275344 4 Cl s
84 -2.240084 3 Cl s 50 2.169578 2 C px
46 -1.574468 2 C px 6 -1.192575 1 S s
51 -1.110275 2 C py 122 0.925323 4 Cl pz
24 0.894989 1 S py 87 -0.857475 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506553D-01
MO Center= 4.5D-01, -2.8D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.246271 2 C s 135 -2.200853 5 H s
22 -1.971999 1 S s 136 1.928732 5 H s
20 -1.684408 1 S py 51 -1.260285 2 C py
84 -1.256809 3 Cl s 24 1.233806 1 S py
119 -1.237844 4 Cl s 116 -1.096964 4 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563588D-01
MO Center= 7.9D-01, 6.0D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.473612 3 Cl px 116 -1.443230 4 Cl px
85 -1.199555 3 Cl px 120 1.159522 4 Cl px
83 0.686840 3 Cl pz 25 0.607631 1 S pz
78 -0.585030 3 Cl px 87 -0.573772 3 Cl pz
113 0.568226 4 Cl px 118 0.495301 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.600531D-01
MO Center= 4.8D-01, 1.4D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.291211 2 C s 22 -3.850818 1 S s
119 -3.047095 4 Cl s 84 -3.015583 3 Cl s
51 -2.732045 2 C py 45 -1.471046 2 C s
135 -1.289629 5 H s 136 1.235358 5 H s
122 1.157775 4 Cl pz 82 -1.103222 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.626671D-01
MO Center= 7.1D-01, -4.7D-02, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.480882 3 Cl py 117 -1.428359 4 Cl py
86 -1.139141 3 Cl py 52 -1.078647 2 C pz
121 1.042440 4 Cl py 48 0.721790 2 C pz
84 -0.677276 3 Cl s 79 -0.661838 3 Cl py
118 -0.655825 4 Cl pz 122 0.605564 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.993280D-01
MO Center= 3.4D-01, 1.8D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.367587 2 C pz 52 -0.719514 2 C pz
83 0.642522 3 Cl pz 118 0.496092 4 Cl pz
47 -0.447643 2 C py 93 0.443932 3 Cl d -2
25 0.421728 1 S pz 117 -0.395127 4 Cl py
131 0.371056 4 Cl d 1 84 0.356857 3 Cl s
Vector 67 Occ=0.000000D+00 E= 7.062612D-01
MO Center= 2.5D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.724915 2 C s 22 -4.247111 1 S s
136 1.851382 5 H s 84 -1.811004 3 Cl s
119 -1.813438 4 Cl s 51 -1.160801 2 C py
20 -0.966689 1 S py 6 0.915980 1 S s
24 0.917024 1 S py 23 -0.777194 1 S px
Vector 68 Occ=0.000000D+00 E= 7.447419D-01
MO Center= 6.3D-01, 5.4D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.607870 4 Cl s 48 -0.551608 2 C pz
117 0.524676 4 Cl py 97 -0.489262 3 Cl d 2
84 -0.479756 3 Cl s 129 -0.433943 4 Cl d -1
83 -0.384846 3 Cl pz 82 -0.366270 3 Cl py
21 -0.340932 1 S pz 86 0.293051 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.563767D-01
MO Center= 1.5D-01, 9.8D-02, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.484679 1 S s 49 3.424773 2 C s
84 -3.069368 3 Cl s 119 -2.993956 4 Cl s
50 1.122183 2 C px 46 1.107417 2 C px
136 -1.015987 5 H s 19 0.988642 1 S px
51 -0.850601 2 C py 6 -0.708033 1 S s
Vector 70 Occ=0.000000D+00 E= 7.708444D-01
MO Center= 2.9D-01, 2.7D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.222506 4 Cl s 84 2.120800 3 Cl s
48 1.753965 2 C pz 118 0.845045 4 Cl pz
83 0.743400 3 Cl pz 116 0.688919 4 Cl px
81 -0.669137 3 Cl px 87 0.594196 3 Cl pz
47 -0.568154 2 C py 44 -0.472400 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.071036D-01
MO Center= -1.0D+00, -4.1D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.378040 2 C s 6 -2.667768 1 S s
119 -2.263603 4 Cl s 84 -2.250157 3 Cl s
22 1.742964 1 S s 50 1.638938 2 C px
46 -1.519487 2 C px 51 -1.358363 2 C py
5 1.061643 1 S s 24 0.720448 1 S py
Vector 72 Occ=0.000000D+00 E= 8.749830D-01
MO Center= -1.0D-01, 6.7D-03, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.894030 1 S pz 119 0.803414 4 Cl s
83 -0.790961 3 Cl pz 81 -0.726232 3 Cl px
25 -0.710127 1 S pz 116 0.699518 4 Cl px
48 -0.666762 2 C pz 84 -0.656054 3 Cl s
85 0.610245 3 Cl px 120 -0.605016 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.811310D-01
MO Center= -8.6D-02, 2.5D-02, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.111146 2 C s 6 -2.749098 1 S s
46 -2.242699 2 C px 84 -1.383138 3 Cl s
119 -1.297552 4 Cl s 22 -1.190915 1 S s
51 -1.135967 2 C py 16 -0.799558 1 S px
19 -0.790150 1 S px 20 -0.732216 1 S py
Vector 74 Occ=0.000000D+00 E= 8.913775D-01
MO Center= -3.9D-01, 9.2D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 16.061936 2 C s 119 -6.148621 4 Cl s
84 -6.097743 3 Cl s 22 -2.611109 1 S s
51 -2.608101 2 C py 47 -2.119986 2 C py
6 -2.062917 1 S s 87 -1.409813 3 Cl pz
122 1.085409 4 Cl pz 85 0.951499 3 Cl px
Vector 75 Occ=0.000000D+00 E= 8.973405D-01
MO Center= 6.0D-01, 1.2D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.714365 3 Cl s 119 -1.450768 4 Cl s
48 0.897667 2 C pz 81 -0.718511 3 Cl px
116 0.702507 4 Cl px 117 -0.549448 4 Cl py
122 0.534892 4 Cl pz 87 0.522279 3 Cl pz
96 0.514852 3 Cl d 1 82 0.477862 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.582178D-01
MO Center= -3.0D-01, 3.2D-02, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.240828 4 Cl s 49 2.217729 2 C s
84 -2.034915 3 Cl s 50 1.627351 2 C px
24 1.251287 1 S py 45 1.152451 2 C s
20 -1.111875 1 S py 46 -1.116547 2 C px
134 -0.983840 5 H s 103 0.682501 4 Cl s
Vector 77 Occ=0.000000D+00 E= 9.656656D-01
MO Center= -1.4D-01, 3.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.510842 3 Cl s 52 2.019979 2 C pz
119 -2.022883 4 Cl s 48 -1.842732 2 C pz
68 -1.184100 3 Cl s 103 1.103846 4 Cl s
21 0.643262 1 S pz 44 0.635875 2 C pz
47 0.637826 2 C py 121 -0.617458 4 Cl py
Vector 78 Occ=0.000000D+00 E= 9.785532D-01
MO Center= -5.4D-01, 1.7D-02, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.416923 2 C s 119 -2.807596 4 Cl s
6 -2.733239 1 S s 84 -2.687051 3 Cl s
22 2.008791 1 S s 46 -1.701494 2 C px
50 1.628777 2 C px 134 1.258426 5 H s
45 1.192554 2 C s 135 -1.157588 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040715D+00
MO Center= -1.5D+00, -6.9D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.952629 2 C s 6 -4.855223 1 S s
84 -4.110519 3 Cl s 119 -4.016509 4 Cl s
22 -3.407442 1 S s 51 -3.126335 2 C py
5 2.060384 1 S s 19 -1.794680 1 S px
52 -1.045931 2 C pz 122 0.844618 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.062617D+00
MO Center= -1.0D+00, -7.5D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.521315 4 Cl s 84 -1.109114 3 Cl s
142 -1.092308 5 H pz 52 -1.007368 2 C pz
48 0.861125 2 C pz 49 -0.575471 2 C s
32 -0.553433 1 S d -1 118 -0.550857 4 Cl pz
68 0.495951 3 Cl s 103 -0.488143 4 Cl s
Vector 81 Occ=0.000000D+00 E= 1.109373D+00
MO Center= -9.2D-01, -5.2D-01, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.489668 2 C s 84 -4.716904 3 Cl s
119 -4.600512 4 Cl s 51 -2.338087 2 C py
50 1.759236 2 C px 87 -1.226444 3 Cl pz
22 -1.180833 1 S s 46 -1.119264 2 C px
140 -1.076409 5 H px 6 -1.058204 1 S s
Vector 82 Occ=0.000000D+00 E= 1.187345D+00
MO Center= -3.6D-01, 2.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.537189 2 C s 22 -6.626314 1 S s
45 -4.896872 2 C s 51 -2.734944 2 C py
6 2.610065 1 S s 23 -2.504600 1 S px
84 -2.308647 3 Cl s 119 -2.285343 4 Cl s
41 2.000538 2 C s 19 1.275018 1 S px
Vector 83 Occ=0.000000D+00 E= 1.266015D+00
MO Center= -7.7D-02, 2.7D-01, -8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.812690 2 C s 22 -2.610752 1 S s
84 -2.181972 3 Cl s 119 -2.032024 4 Cl s
51 -1.561552 2 C py 47 -1.351689 2 C py
45 -0.776231 2 C s 62 -0.777199 2 C d 2
103 -0.755529 4 Cl s 23 -0.741227 1 S px
Vector 84 Occ=0.000000D+00 E= 1.300830D+00
MO Center= 2.7D-01, 3.9D-01, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.617412 4 Cl s 84 2.410607 3 Cl s
68 -1.722869 3 Cl s 103 1.686544 4 Cl s
67 1.438465 3 Cl s 102 -1.404183 4 Cl s
52 1.055285 2 C pz 87 0.913339 3 Cl pz
61 -0.860961 2 C d 1 122 0.780757 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.312025D+00
MO Center= -6.4D-02, 2.7D-01, -9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.155282 3 Cl s 119 -1.108930 4 Cl s
102 -1.039222 4 Cl s 103 0.991339 4 Cl s
67 0.976194 3 Cl s 68 -0.917455 3 Cl s
59 -0.755679 2 C d -1 48 0.725085 2 C pz
87 0.596014 3 Cl pz 83 -0.529639 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.318657D+00
MO Center= 1.5D-02, 3.9D-01, -5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.793078 2 C s 60 -0.782046 2 C d 0
62 0.771035 2 C d 2 58 -0.580443 2 C d -2
68 0.569410 3 Cl s 103 0.525254 4 Cl s
116 -0.485585 4 Cl px 81 -0.481653 3 Cl px
67 -0.470596 3 Cl s 45 -0.442963 2 C s
Vector 87 Occ=0.000000D+00 E= 1.445287D+00
MO Center= 6.5D-02, 2.3D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.918648 2 C s 6 -3.992932 1 S s
68 -2.322132 3 Cl s 103 -2.310790 4 Cl s
47 -1.986311 2 C py 49 1.754624 2 C s
16 -1.684098 1 S px 41 -1.645383 2 C s
46 -1.379053 2 C px 67 1.321449 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.508174D+00
MO Center= -7.0D-01, -2.0D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.957452 2 C s 46 -3.348288 2 C px
17 -2.553199 1 S py 84 -2.313222 3 Cl s
119 -2.231193 4 Cl s 135 -1.907422 5 H s
141 -1.870140 5 H py 134 -1.830279 5 H s
68 1.717702 3 Cl s 103 1.568260 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529553D+00
MO Center= 1.1D-01, 4.7D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.598128 2 C pz 103 -3.416860 4 Cl s
68 3.261882 3 Cl s 61 -1.556121 2 C d 1
119 1.550938 4 Cl s 52 -1.502963 2 C pz
84 -1.466964 3 Cl s 83 1.189143 3 Cl pz
47 -1.179953 2 C py 102 1.162882 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.546199D+00
MO Center= -5.0D-01, -3.8D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.933263 2 C s 6 3.017544 1 S s
22 -2.945942 1 S s 68 -2.686313 3 Cl s
46 2.669874 2 C px 103 -2.589765 4 Cl s
45 2.155640 2 C s 135 -2.143268 5 H s
141 -1.829959 5 H py 134 -1.555614 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918305D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.043631 1 S pz 15 -1.729551 1 S pz
21 -1.285818 1 S pz 48 -0.669594 2 C pz
25 0.664259 1 S pz 17 -0.637771 1 S py
14 0.540414 1 S py 20 0.401506 1 S py
12 0.394693 1 S pz 68 -0.349542 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978485D+00
MO Center= -1.8D+00, -2.5D-02, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.661954 2 C s 17 2.476624 1 S py
6 -2.120911 1 S s 84 -2.041329 3 Cl s
119 -2.027091 4 Cl s 16 -1.856654 1 S px
134 1.575050 5 H s 14 -1.467376 1 S py
20 -1.381106 1 S py 13 1.141989 1 S px
Vector 93 Occ=0.000000D+00 E= 2.120992D+00
MO Center= -1.7D+00, -9.0D-02, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.700571 1 S s 16 2.615387 1 S px
45 -2.408463 2 C s 17 2.254734 1 S py
6 2.100119 1 S s 46 1.559270 2 C px
13 -1.483691 1 S px 49 1.148303 2 C s
14 -1.083618 1 S py 50 -1.075348 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402872D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.808524 1 S d -1 32 -0.621963 1 S d -1
84 0.591570 3 Cl s 29 0.526429 1 S d 1
119 -0.482647 4 Cl s 52 0.433181 2 C pz
28 0.408796 1 S d 0 34 -0.391492 1 S d 1
33 -0.299816 1 S d 0 142 -0.239780 5 H pz
Vector 95 Occ=0.000000D+00 E= 2.406515D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.098343 2 C s 6 1.065590 1 S s
134 -0.898128 5 H s 119 -0.885837 4 Cl s
84 -0.811218 3 Cl s 28 0.772503 1 S d 0
33 -0.703603 1 S d 0 51 -0.640002 2 C py
135 -0.587671 5 H s 22 -0.542228 1 S s
Vector 96 Occ=0.000000D+00 E= 2.428612D+00
MO Center= -1.1D+00, -8.2D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.776274 1 S d 1 34 -0.610402 1 S d 1
75 0.503305 3 Cl px 78 -0.482422 3 Cl px
110 -0.471849 4 Cl px 27 -0.463534 1 S d -1
113 0.448537 4 Cl px 32 0.375786 1 S d -1
48 -0.341971 2 C pz 81 0.317531 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470571D+00
MO Center= 7.4D-01, 7.3D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.247764 3 Cl py 76 1.173183 3 Cl py
115 1.133964 4 Cl pz 112 -1.059831 4 Cl pz
82 0.789076 3 Cl py 118 -0.750749 4 Cl pz
114 0.725406 4 Cl py 111 -0.686460 4 Cl py
78 0.599031 3 Cl px 113 -0.590716 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482435D+00
MO Center= 6.5D-01, 2.6D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.110776 4 Cl py 111 -1.041726 4 Cl py
49 1.033107 2 C s 79 1.035928 3 Cl py
76 -0.971575 3 Cl py 113 0.854203 4 Cl px
78 0.819785 3 Cl px 110 -0.797083 4 Cl px
75 -0.763441 3 Cl px 117 -0.668064 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.500987D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.843560 1 S d 2 30 0.772767 1 S d 2
45 0.652330 2 C s 16 -0.537165 1 S px
49 -0.522423 2 C s 47 -0.518628 2 C py
26 -0.484862 1 S d -2 6 -0.480463 1 S s
134 -0.420838 5 H s 135 0.403752 5 H s
Vector 100 Occ=0.000000D+00 E= 2.506246D+00
MO Center= 5.9D-01, 6.4D-02, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.245719 4 Cl py 80 1.189442 3 Cl pz
111 1.108318 4 Cl py 77 -1.048805 3 Cl pz
79 0.707025 3 Cl py 117 0.669248 4 Cl py
76 -0.635063 3 Cl py 83 -0.633995 3 Cl pz
115 0.549184 4 Cl pz 78 0.483730 3 Cl px
Vector 101 Occ=0.000000D+00 E= 2.519088D+00
MO Center= 4.7D-01, -6.4D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.029108 2 C s 22 -1.078543 1 S s
78 -1.047338 3 Cl px 113 -1.046483 4 Cl px
75 0.949218 3 Cl px 110 0.948101 4 Cl px
79 0.883506 3 Cl py 76 -0.815005 3 Cl py
84 -0.712887 3 Cl s 119 -0.716075 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569572D+00
MO Center= -8.1D-03, -6.4D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.433030 2 C s 134 1.356627 5 H s
17 1.090050 1 S py 46 0.922635 2 C px
80 -0.815578 3 Cl pz 115 0.751213 4 Cl pz
45 -0.731563 2 C s 77 0.698641 3 Cl pz
31 0.686143 1 S d -2 112 -0.651563 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599505D+00
MO Center= 6.8D-01, 2.2D-02, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.992107 4 Cl px 78 -0.981071 3 Cl px
48 0.948349 2 C pz 52 -0.927346 2 C pz
84 -0.922056 3 Cl s 119 0.901278 4 Cl s
80 0.796284 3 Cl pz 110 -0.781334 4 Cl px
75 0.772760 3 Cl px 115 0.736191 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605095D+00
MO Center= 1.4D-01, 5.6D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.422888 2 C s 119 -1.442015 4 Cl s
84 -1.415791 3 Cl s 50 0.956095 2 C px
134 -0.916360 5 H s 46 -0.863346 2 C px
17 -0.844719 1 S py 31 -0.775741 1 S d -2
51 -0.700610 2 C py 24 0.664134 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618382D+00
MO Center= 3.7D-01, -1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.324378 1 S s 49 -1.206058 2 C s
80 -0.660922 3 Cl pz 114 -0.583015 4 Cl py
77 0.554396 3 Cl pz 31 -0.522896 1 S d -2
135 -0.512668 5 H s 111 0.494050 4 Cl py
92 0.442923 3 Cl d 2 45 0.417594 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620531D+00
MO Center= 7.1D-01, 1.5D-01, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.593900 3 Cl d 2 78 0.493149 3 Cl px
113 -0.487067 4 Cl px 127 -0.433311 4 Cl d 2
75 -0.407068 3 Cl px 97 -0.401044 3 Cl d 2
110 0.401743 4 Cl px 126 -0.401011 4 Cl d 1
91 -0.393387 3 Cl d 1 124 0.383212 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632836D+00
MO Center= 5.7D-01, 1.3D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.832904 2 C pz 113 0.676450 4 Cl px
78 -0.668604 3 Cl px 110 -0.527248 4 Cl px
75 0.521450 3 Cl px 89 0.435749 3 Cl d -1
124 0.424571 4 Cl d -1 88 0.413627 3 Cl d -2
68 0.381585 3 Cl s 123 -0.379693 4 Cl d -2
Vector 108 Occ=0.000000D+00 E= 2.695994D+00
MO Center= 1.0D-01, 8.4D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.476837 2 C s 49 -1.464041 2 C s
17 -1.289376 1 S py 134 -1.176950 5 H s
84 1.056073 3 Cl s 119 1.025781 4 Cl s
46 -0.984935 2 C px 6 -0.962253 1 S s
16 -0.942290 1 S px 31 -0.790286 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.714348D+00
MO Center= 5.8D-01, 8.0D-02, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.563646 4 Cl d 2 89 0.494865 3 Cl d -1
48 -0.487063 2 C pz 132 -0.431836 4 Cl d 2
94 -0.390539 3 Cl d -1 84 0.384622 3 Cl s
119 -0.374968 4 Cl s 29 0.344631 1 S d 1
126 -0.345918 4 Cl d 1 88 -0.336061 3 Cl d -2
Vector 110 Occ=0.000000D+00 E= 2.740585D+00
MO Center= 4.1D-01, -8.2D-03, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.671400 2 C s 6 -1.775499 1 S s
22 -1.737647 1 S s 84 -1.362137 3 Cl s
119 -1.351007 4 Cl s 47 -1.112716 2 C py
51 -0.962174 2 C py 45 0.942391 2 C s
16 -0.877134 1 S px 134 0.779470 5 H s
Vector 111 Occ=0.000000D+00 E= 2.752807D+00
MO Center= 6.2D-01, 9.8D-02, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.590601 2 C s 84 -2.374439 3 Cl s
119 -2.372003 4 Cl s 6 -1.314143 1 S s
46 -1.312543 2 C px 51 -1.136801 2 C py
50 1.011810 2 C px 134 0.900133 5 H s
135 -0.790824 5 H s 20 -0.681637 1 S py
Vector 112 Occ=0.000000D+00 E= 2.789285D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.257543 2 C pz 68 0.650660 3 Cl s
103 -0.647391 4 Cl s 52 -0.628626 2 C pz
125 -0.586987 4 Cl d 0 115 0.520012 4 Cl pz
80 0.491705 3 Cl pz 130 0.483294 4 Cl d 0
119 0.457294 4 Cl s 91 -0.444669 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.806634D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.215223 2 C pz 68 0.832335 3 Cl s
103 -0.833695 4 Cl s 83 0.668015 3 Cl pz
84 0.617876 3 Cl s 90 -0.582815 3 Cl d 0
119 -0.583747 4 Cl s 95 0.545694 3 Cl d 0
118 0.509025 4 Cl pz 124 -0.494036 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.857121D+00
MO Center= -5.9D-01, -4.5D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.407535 5 H s 6 -2.019022 1 S s
49 1.992204 2 C s 45 1.804467 2 C s
133 -1.139643 5 H s 84 -1.085092 3 Cl s
119 -1.085987 4 Cl s 135 -1.088364 5 H s
47 -0.834274 2 C py 16 -0.754000 1 S px
Vector 115 Occ=0.000000D+00 E= 2.943757D+00
MO Center= -2.4D-01, -3.3D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.747316 2 C s 134 -2.542836 5 H s
45 2.329701 2 C s 17 -1.521001 1 S py
103 -1.373132 4 Cl s 68 -1.363182 3 Cl s
47 -1.240625 2 C py 22 -1.183742 1 S s
141 -0.937595 5 H py 133 0.880684 5 H s
Vector 116 Occ=0.000000D+00 E= 3.185759D+00
MO Center= -2.0D-01, 5.2D-01, -2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.938312 2 C s 45 3.582661 2 C s
22 1.678015 1 S s 6 -1.664053 1 S s
43 -1.587349 2 C py 16 -1.405827 1 S px
39 1.077352 2 C py 84 1.070312 3 Cl s
119 1.053178 4 Cl s 68 -0.809563 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367398D+00
MO Center= -8.1D-02, 5.1D-01, -8.8D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795419 2 C px 103 -1.239796 4 Cl s
38 -1.161319 2 C px 68 -1.165248 3 Cl s
6 1.042118 1 S s 80 -0.996365 3 Cl pz
45 0.969524 2 C s 16 0.857347 1 S px
46 0.825727 2 C px 115 0.820463 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380672D+00
MO Center= 2.6D-02, 5.4D-01, -2.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.629951 2 C pz 68 1.588065 3 Cl s
103 -1.534224 4 Cl s 80 1.168203 3 Cl pz
40 -1.097451 2 C pz 61 -1.072754 2 C d 1
48 0.973690 2 C pz 78 -0.859987 3 Cl px
113 0.848746 4 Cl px 114 -0.798820 4 Cl py
Vector 119 Occ=0.000000D+00 E= 3.587445D+00
MO Center= -1.9D-01, 5.2D-01, -1.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.885630 2 C s 57 -1.018758 2 C d 2
45 -0.777243 2 C s 62 0.733192 2 C d 2
119 -0.688485 4 Cl s 84 -0.684756 3 Cl s
22 -0.652547 1 S s 51 -0.510761 2 C py
47 0.446290 2 C py 54 0.407671 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639209D+00
MO Center= -1.7D-01, 6.4D-01, 2.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.905319 2 C d 0 46 0.630430 2 C px
49 -0.623372 2 C s 58 -0.598049 2 C d -2
103 -0.568103 4 Cl s 60 -0.543642 2 C d 0
115 0.514366 4 Cl pz 80 -0.479132 3 Cl pz
119 0.479919 4 Cl s 42 0.447137 2 C px
Vector 121 Occ=0.000000D+00 E= 3.642374D+00
MO Center= -1.4D-01, 6.6D-01, 1.6D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.897552 2 C pz 68 0.830841 3 Cl s
59 -0.801360 2 C d -1 103 -0.752430 4 Cl s
54 0.730892 2 C d -1 56 -0.692764 2 C d 1
80 0.491818 3 Cl pz 78 -0.488648 3 Cl px
113 0.486639 4 Cl px 60 -0.439052 2 C d 0
Vector 122 Occ=0.000000D+00 E= 3.729709D+00
MO Center= -1.7D-01, 6.3D-01, 1.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.688588 2 C px 6 1.552532 1 S s
58 -1.161626 2 C d -2 53 1.041478 2 C d -2
22 -0.833261 1 S s 16 0.750011 1 S px
68 -0.739049 3 Cl s 103 -0.730027 4 Cl s
84 0.704767 3 Cl s 119 0.701531 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.740382D+00
MO Center= -1.7D-01, 6.4D-01, 1.9D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.062159 2 C pz 56 0.806186 2 C d 1
61 -0.709447 2 C d 1 54 0.664627 2 C d -1
68 0.648625 3 Cl s 103 -0.632040 4 Cl s
59 -0.599330 2 C d -1 55 0.428391 2 C d 0
60 -0.388395 2 C d 0 47 -0.348143 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937623D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.191676 5 H pz 142 -0.788034 5 H pz
119 0.666422 4 Cl s 84 -0.593172 3 Cl s
138 -0.373238 5 H py 52 -0.343389 2 C pz
141 0.247238 5 H py 21 0.232700 1 S pz
118 -0.153089 4 Cl pz 51 0.136126 2 C py
Vector 125 Occ=0.000000D+00 E= 3.998539D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.573049 2 C s 6 -1.615637 1 S s
137 1.088078 5 H px 84 -1.012802 3 Cl s
119 -1.002687 4 Cl s 140 -0.834243 5 H px
141 0.737839 5 H py 135 0.698770 5 H s
138 -0.607279 5 H py 51 -0.576259 2 C py
Vector 126 Occ=0.000000D+00 E= 4.089058D+00
MO Center= -1.3D+00, -1.3D+00, -5.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.872017 2 C s 84 -1.825958 3 Cl s
119 -1.796554 4 Cl s 22 -1.316935 1 S s
135 -1.221746 5 H s 141 -1.150679 5 H py
51 -1.127943 2 C py 138 1.071281 5 H py
137 0.581587 5 H px 47 -0.560106 2 C py
Vector 127 Occ=0.000000D+00 E= 8.267761D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.016422 1 S s 49 -2.840709 2 C s
3 -2.562359 1 S s 5 -1.888017 1 S s
84 1.081003 3 Cl s 119 1.079935 4 Cl s
6 0.989185 1 S s 51 0.724869 2 C py
2 0.456619 1 S s 134 0.343288 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012421D+01
MO Center= 8.0D-01, -2.0D-01, 6.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.848460 4 Cl s 100 -2.399302 4 Cl s
102 -1.818251 4 Cl s 103 1.519960 4 Cl s
66 -1.410647 3 Cl s 65 1.189355 3 Cl s
84 1.075355 3 Cl s 119 -1.061714 4 Cl s
67 0.881318 3 Cl s 68 -0.654810 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012505D+01
MO Center= 7.9D-01, 3.5D-01, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.850999 3 Cl s 65 -2.399802 3 Cl s
49 -1.948622 2 C s 67 -1.845780 3 Cl s
68 1.652162 3 Cl s 22 1.516286 1 S s
101 1.415457 4 Cl s 100 -1.190292 4 Cl s
102 -0.935657 4 Cl s 103 0.919204 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769632D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.315673 1 S pz 9 -1.157672 1 S pz
15 -0.914466 1 S pz 18 0.595271 1 S pz
11 -0.411007 1 S py 8 0.361648 1 S py
21 -0.344681 1 S pz 14 0.285656 1 S py
17 -0.185688 1 S py 25 0.183680 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778562D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.460703 2 C s 11 1.093720 1 S py
8 -0.956722 1 S py 14 -0.794524 1 S py
10 -0.782771 1 S px 17 0.697305 1 S py
7 0.684441 1 S px 84 -0.579705 3 Cl s
119 -0.576574 4 Cl s 13 0.568794 1 S px
Vector 132 Occ=0.000000D+00 E= 1.794120D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.163364 1 S px 7 -1.005067 1 S px
16 0.934450 1 S px 13 -0.922184 1 S px
45 -0.885946 2 C s 11 0.758720 1 S py
6 0.740050 1 S s 17 0.696975 1 S py
22 -0.689468 1 S s 8 -0.655509 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365735D+01
MO Center= -1.9D-01, 6.8D-01, 3.1D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182435 2 C s 36 2.026373 2 C s
49 1.943057 2 C s 45 -0.852546 2 C s
22 -0.809893 1 S s 41 0.586165 2 C s
84 -0.547241 3 Cl s 119 -0.546878 4 Cl s
51 -0.408531 2 C py 23 -0.277837 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612745D+01
MO Center= 7.9D-01, 8.1D-02, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.159188 3 Cl py 70 2.136984 3 Cl py
109 -1.896167 4 Cl pz 106 -1.876489 4 Cl pz
76 -1.515835 3 Cl py 112 1.329124 4 Cl pz
108 -1.265368 4 Cl py 105 -1.252488 4 Cl py
111 0.889843 4 Cl py 72 -0.830916 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619761D+01
MO Center= 8.0D-01, 9.8D-02, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250880 3 Cl py 70 2.229209 3 Cl py
108 2.105463 4 Cl py 105 2.085237 4 Cl py
76 -1.588563 3 Cl py 111 -1.486486 4 Cl py
49 0.932888 2 C s 72 0.848139 3 Cl px
69 0.839916 3 Cl px 79 0.839837 3 Cl py
Vector 136 Occ=0.000000D+00 E= 2.621318D+01
MO Center= 7.9D-01, 5.6D-02, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.835083 4 Cl py 105 1.817712 4 Cl py
107 1.631848 4 Cl px 72 -1.621158 3 Cl px
104 1.616361 4 Cl px 69 -1.605775 3 Cl px
74 -1.389652 3 Cl pz 71 -1.376382 3 Cl pz
111 -1.297044 4 Cl py 110 -1.153578 4 Cl px
Vector 137 Occ=0.000000D+00 E= 2.625158D+01
MO Center= 8.0D-01, 7.4D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.081577 4 Cl px 72 2.061956 3 Cl px
104 2.062565 4 Cl px 69 2.043121 3 Cl px
110 -1.474637 4 Cl px 75 -1.460714 3 Cl px
109 -1.272857 4 Cl pz 106 -1.261487 4 Cl pz
73 -0.978227 3 Cl py 70 -0.969365 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701767D+01
MO Center= 7.8D-01, 9.2D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.871660 3 Cl pz 74 1.875043 3 Cl pz
104 1.654575 4 Cl px 107 1.657667 4 Cl px
69 -1.640436 3 Cl px 72 -1.643506 3 Cl px
106 1.473092 4 Cl pz 109 1.475850 4 Cl pz
77 -1.419918 3 Cl pz 110 -1.252940 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727853D+01
MO Center= 7.8D-01, 8.7D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.264461 3 Cl pz 74 2.263826 3 Cl pz
106 -1.980873 4 Cl pz 109 -1.980366 4 Cl pz
77 -1.737370 3 Cl pz 112 1.518964 4 Cl pz
80 1.179928 3 Cl pz 105 1.117687 4 Cl py
45 -1.111826 2 C s 108 1.117292 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895696D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880654 1 S s 1 -1.538793 1 S s
3 -1.365313 1 S s 4 0.911622 1 S s
49 -0.639583 2 C s 5 -0.415717 1 S s
84 0.251481 3 Cl s 119 0.251071 4 Cl s
6 0.228265 1 S s 51 0.164134 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162254D+02
MO Center= 7.9D-01, 5.1D-02, -8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.394103 4 Cl s 64 1.317332 3 Cl s
98 1.121128 4 Cl s 63 -1.059390 3 Cl s
100 1.056918 4 Cl s 65 -0.998704 3 Cl s
101 -0.721412 4 Cl s 66 0.681642 3 Cl s
102 0.335867 4 Cl s 67 -0.316902 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162341D+02
MO Center= 7.9D-01, 1.0D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.394180 3 Cl s 99 1.317408 4 Cl s
63 -1.121144 3 Cl s 65 -1.057405 3 Cl s
98 -1.059406 4 Cl s 100 -0.999190 4 Cl s
66 0.722739 3 Cl s 101 0.682987 4 Cl s
49 -0.461525 2 C s 22 0.366773 1 S s
center of mass
--------------
x = -0.07656495 y = 0.12380972 z = -0.31238738
moments of inertia (a.u.)
------------------
566.299368750763 -46.079145047192 -13.554570761106
-46.079145047192 1005.038598344402 148.196512610577
-13.554570761106 148.196512610577 598.677200144744
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.010888 3.614750 3.614750 -7.218613
1 0 1 0 -0.731126 -3.197856 -3.197856 5.664585
1 0 0 1 0.121293 9.173906 9.173906 -18.226519
2 2 0 0 -42.099788 -151.654271 -151.654271 261.208753
2 1 1 0 0.437211 -12.675474 -12.675474 25.788159
2 1 0 1 0.138561 -5.002031 -5.002031 10.142624
2 0 2 0 -38.917634 -41.245401 -41.245401 43.573168
2 0 1 1 1.526851 37.053517 37.053517 -72.580182
2 0 0 2 -42.442230 -142.546369 -142.546369 242.650507
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328215 -0.271530 -0.419953 0.000424 -0.000398 -0.000016
2 C -0.359777 1.286431 0.062782 0.000126 0.000089 -0.000320
3 Cl 1.486347 0.999297 -2.944763 -0.000110 -0.000074 0.000567
4 Cl 1.505384 -0.709783 2.314096 -0.000475 0.000030 -0.000565
5 H -2.667947 -2.631255 -1.162621 0.000035 0.000353 0.000334
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.65 |
----------------------------------------
| WALL | 0.00 | 5.65 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -1357.28683591 -6.9D-06 0.00069 0.00042 0.01614 0.03682 717.0
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 1.79233 -0.00043
2 Stretch 1 5 1.35492 -0.00043
3 Stretch 2 3 1.87361 -0.00055
4 Stretch 2 4 1.87333 -0.00060
5 Bend 1 2 3 107.37387 0.00014
6 Bend 1 2 4 107.03874 -0.00069
7 Bend 2 1 5 103.84279 -0.00018
8 Bend 3 2 4 102.69471 -0.00020
9 Torsion 3 2 1 5 55.33749 -0.00011
10 Torsion 4 2 1 5 -54.33972 0.00036
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 717.1
Time prior to 1st pass: 717.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868377058 -1.61D+03 3.06D-04 9.94D-05 718.5
d= 0,ls=0.0,diis 2 -1357.2868600088 -2.23D-05 5.18D-05 6.52D-06 719.8
d= 0,ls=0.0,diis 3 -1357.2868609474 -9.39D-07 2.17D-05 7.34D-06 721.2
d= 0,ls=0.0,diis 4 -1357.2868619452 -9.98D-07 9.61D-06 3.18D-07 722.6
Total DFT energy = -1357.286861945242
One electron energy = -2380.555320902582
Coulomb energy = 862.389649685955
Exchange-Corr. energy = -88.070557738524
Nuclear repulsion energy = 248.949367009909
Numeric. integr. density = 58.000004104132
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024810D+02
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972686D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045042D+01
MO Center= -1.9D-01, 6.8D-01, 3.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464335 2 C s
49 0.029374 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622832D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616019 3 Cl s 65 0.496278 3 Cl s
64 -0.327257 3 Cl s 63 -0.121968 3 Cl s
67 0.050280 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622600D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616020 4 Cl s 100 0.496278 4 Cl s
99 -0.327257 4 Cl s 98 -0.121968 4 Cl s
102 0.050283 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092426D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598029 1 S s 3 0.515966 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046398 1 S s 49 0.037260 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347197D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059699 3 Cl pz 69 -0.634422 3 Cl px
74 0.287258 3 Cl pz 72 -0.171977 3 Cl px
70 0.088096 3 Cl py 77 0.039559 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346962D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803119 4 Cl pz 105 -0.686212 4 Cl py
104 0.646012 4 Cl px 109 0.217707 4 Cl pz
108 -0.186013 4 Cl py 107 0.175119 4 Cl px
112 0.029968 4 Cl pz 111 -0.025633 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341685D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.918007 3 Cl px 71 0.597725 3 Cl pz
70 -0.578931 3 Cl py 72 0.248748 3 Cl px
74 0.161964 3 Cl pz 73 -0.156870 3 Cl py
75 0.033165 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341555D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091892 3 Cl py 69 0.537999 3 Cl px
73 0.295861 3 Cl py 71 0.231307 3 Cl pz
72 0.145780 3 Cl px 74 0.062673 3 Cl pz
76 0.039453 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341454D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.910434 4 Cl px 106 -0.832233 4 Cl pz
107 0.246696 4 Cl px 109 -0.225507 4 Cl pz
105 -0.116914 4 Cl py 110 0.032891 4 Cl px
108 -0.031678 4 Cl py 112 -0.030069 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341326D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.024698 4 Cl py 104 0.537057 4 Cl px
106 0.443555 4 Cl pz 108 0.277653 4 Cl py
107 0.145525 4 Cl px 109 0.120188 4 Cl pz
111 0.037033 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014123D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642772 1 S py 8 0.343763 1 S py
10 0.215896 1 S px 12 0.205832 1 S pz
7 0.115503 1 S px 9 0.110081 1 S pz
14 0.050917 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011063D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674979 1 S px 7 0.361334 1 S px
11 -0.204163 1 S py 8 -0.109258 1 S py
12 -0.070954 1 S pz 13 0.052570 1 S px
9 -0.037972 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007832D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674755 1 S pz 9 0.361514 1 S pz
11 -0.217773 1 S py 8 -0.116676 1 S py
15 0.050521 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.827345D-01
MO Center= 3.2D-01, 1.7D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.343891 3 Cl s 102 0.340898 4 Cl s
68 0.315374 3 Cl s 103 0.312665 4 Cl s
49 -0.290088 2 C s 41 0.238224 2 C s
66 -0.233909 3 Cl s 101 -0.231894 4 Cl s
5 0.175780 1 S s 22 0.131418 1 S s
Vector 18 Occ=2.000000D+00 E=-7.118092D-01
MO Center= 7.1D-01, 1.1D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.442634 4 Cl s 67 0.440259 3 Cl s
103 -0.403259 4 Cl s 68 0.401061 3 Cl s
101 0.296450 4 Cl s 66 -0.294839 3 Cl s
100 0.147404 4 Cl s 65 -0.146599 3 Cl s
99 -0.074871 4 Cl s 64 0.074462 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.560428D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543674 1 S s 6 0.344291 1 S s
4 -0.311660 1 S s 67 -0.204428 3 Cl s
102 -0.204794 4 Cl s 68 -0.193303 3 Cl s
103 -0.193612 4 Cl s 3 -0.168677 1 S s
66 0.135935 3 Cl s 101 0.136182 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636338D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367728 2 C s 45 0.323812 2 C s
49 -0.231071 2 C s 5 -0.226728 1 S s
68 -0.196744 3 Cl s 103 -0.196033 4 Cl s
67 -0.177535 3 Cl s 6 -0.176527 1 S s
102 -0.177015 4 Cl s 17 0.139439 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266608D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295064 1 S py 80 -0.183341 3 Cl pz
134 -0.176955 5 H s 42 -0.172766 2 C px
115 0.169393 4 Cl pz 14 0.160085 1 S py
6 0.132336 1 S s 71 0.119668 3 Cl pz
46 -0.117408 2 C px 133 -0.117711 5 H s
Vector 22 Occ=2.000000D+00 E=-2.931366D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.232352 3 Cl px 113 -0.233449 4 Cl px
44 0.204808 2 C pz 80 -0.189743 3 Cl pz
114 0.155664 4 Cl py 48 0.154626 2 C pz
104 0.149303 4 Cl px 69 -0.148548 3 Cl px
18 0.137655 1 S pz 40 0.123920 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658605D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293989 2 C s 16 0.268963 1 S px
6 -0.226090 1 S s 114 -0.223584 4 Cl py
79 -0.190191 3 Cl py 5 -0.160213 1 S s
22 -0.156714 1 S s 13 0.144169 1 S px
105 0.140520 4 Cl py 117 -0.132116 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.327466D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264711 3 Cl py 115 0.253756 4 Cl pz
49 -0.216244 2 C s 82 0.169688 3 Cl py
6 -0.165996 1 S s 70 -0.164513 3 Cl py
78 -0.162422 3 Cl px 113 -0.160873 4 Cl px
106 -0.159920 4 Cl pz 118 0.159815 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.028108D-01
MO Center= 5.6D-01, 3.9D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344868 4 Cl py 79 -0.304632 3 Cl py
117 0.233958 4 Cl py 82 -0.214124 3 Cl py
105 -0.210855 4 Cl py 70 0.187532 3 Cl py
80 -0.163417 3 Cl pz 111 0.158602 4 Cl py
78 -0.156270 3 Cl px 113 0.156054 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817711D-01
MO Center= -1.7D-01, 4.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308719 1 S px 78 0.303214 3 Cl px
113 0.304019 4 Cl px 81 0.215549 3 Cl px
116 0.216033 4 Cl px 69 -0.186851 3 Cl px
104 -0.187369 4 Cl px 6 -0.171723 1 S s
13 0.160255 1 S px 19 0.155408 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740295D-01
MO Center= 7.1D-01, 1.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379701 4 Cl pz 80 0.283154 3 Cl pz
118 0.273888 4 Cl pz 79 -0.251076 3 Cl py
106 -0.231190 4 Cl pz 83 0.200333 3 Cl pz
82 -0.186456 3 Cl py 112 0.174763 4 Cl pz
71 -0.172773 3 Cl pz 78 0.159133 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289685D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503126 1 S pz 21 0.346829 1 S pz
15 0.242172 1 S pz 78 -0.199025 3 Cl px
113 0.200004 4 Cl px 12 -0.166904 1 S pz
17 -0.162228 1 S py 81 -0.153878 3 Cl px
116 0.154587 4 Cl px 104 -0.121908 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.912519D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388585 2 C s 47 0.307860 2 C py
43 0.267201 2 C py 49 0.258238 2 C s
22 -0.244627 1 S s 41 0.241709 2 C s
114 -0.226654 4 Cl py 79 -0.195618 3 Cl py
117 -0.187926 4 Cl py 39 0.182571 2 C py
Vector 30 Occ=0.000000D+00 E= 1.293000D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.434521 1 S s 136 -3.873040 5 H s
49 -2.301022 2 C s 23 1.791458 1 S px
24 -0.986982 1 S py 51 0.602524 2 C py
19 -0.558447 1 S px 6 -0.476235 1 S s
135 0.416682 5 H s 25 -0.331224 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.613022D-01
MO Center= 1.2D+00, -3.1D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.778592 2 C s 84 -3.624123 3 Cl s
119 -3.599038 4 Cl s 50 2.077592 2 C px
87 -1.709920 3 Cl pz 122 1.421160 4 Cl pz
22 1.380774 1 S s 23 1.337897 1 S px
51 -1.282508 2 C py 120 1.162682 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634475D-01
MO Center= -1.6D+00, -5.0D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.144950 2 C s 22 -2.919486 1 S s
23 -2.501244 1 S px 136 -1.875650 5 H s
24 -1.674093 1 S py 51 -1.022992 2 C py
50 -0.828586 2 C px 119 -0.633069 4 Cl s
84 -0.621962 3 Cl s 25 -0.522466 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.709258D-01
MO Center= -2.1D+00, 6.9D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.428240 2 C s 22 -6.636608 1 S s
84 -2.908968 3 Cl s 119 -2.921703 4 Cl s
51 -2.603658 2 C py 136 1.331350 5 H s
24 -1.296589 1 S py 50 -1.168605 2 C px
19 -0.983782 1 S px 52 -0.821370 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714576D-01
MO Center= 8.0D-01, -9.0D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.452789 3 Cl s 119 -2.443769 4 Cl s
87 1.609943 3 Cl pz 52 1.519938 2 C pz
122 1.333254 4 Cl pz 120 0.986242 4 Cl px
85 -0.964787 3 Cl px 121 -0.892565 4 Cl py
25 0.647527 1 S pz 51 -0.476984 2 C py
Vector 35 Occ=0.000000D+00 E= 1.886116D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.251815 1 S pz 52 -2.050311 2 C pz
84 -1.565126 3 Cl s 119 1.555294 4 Cl s
21 -0.993498 1 S pz 87 -0.807036 3 Cl pz
24 -0.730916 1 S py 121 0.714869 4 Cl py
51 0.655792 2 C py 85 0.548579 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072964D-01
MO Center= -2.5D-01, 4.3D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.425556 2 C s 22 -6.595125 1 S s
84 -4.217948 3 Cl s 119 -4.203484 4 Cl s
136 3.562724 5 H s 51 -3.405415 2 C py
24 3.289792 1 S py 50 1.441205 2 C px
87 -1.199320 3 Cl pz 23 -1.193135 1 S px
Vector 37 Occ=0.000000D+00 E= 2.186989D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.971987 2 C s 22 -2.783278 1 S s
84 -1.890872 3 Cl s 119 -1.891938 4 Cl s
51 -1.591503 2 C py 23 -1.390245 1 S px
85 1.223866 3 Cl px 120 1.223170 4 Cl px
45 -0.603369 2 C s 50 -0.569147 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303568D-01
MO Center= 6.4D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.373927 3 Cl py 121 -1.231731 4 Cl py
84 -0.699123 3 Cl s 119 0.694838 4 Cl s
122 -0.652675 4 Cl pz 82 -0.625613 3 Cl py
117 0.617255 4 Cl py 52 -0.446476 2 C pz
118 0.219900 4 Cl pz 87 0.182894 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341127D-01
MO Center= -5.3D-01, -4.0D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.493437 5 H s 22 -3.926353 1 S s
24 2.421380 1 S py 49 -1.538707 2 C s
121 1.175427 4 Cl py 20 -1.055029 1 S py
45 1.049695 2 C s 50 -1.010045 2 C px
87 0.996601 3 Cl pz 25 0.781238 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485994D-01
MO Center= 5.4D-01, 3.8D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.060644 2 C s 22 -8.543404 1 S s
51 -5.361767 2 C py 119 -4.974568 4 Cl s
84 -4.925010 3 Cl s 136 2.885948 5 H s
122 2.030816 4 Cl pz 23 -1.962610 1 S px
52 -1.678569 2 C pz 86 1.585361 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500593D-01
MO Center= -7.4D-02, 3.7D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.445628 2 C pz 84 1.854567 3 Cl s
119 -1.694143 4 Cl s 85 -1.408170 3 Cl px
120 1.357969 4 Cl px 122 -1.343321 4 Cl pz
25 0.988671 1 S pz 87 -0.953747 3 Cl pz
86 0.832399 3 Cl py 21 -0.746882 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.573168D-01
MO Center= 7.3D-01, 6.0D-01, 6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.344989 2 C pz 84 2.061892 3 Cl s
119 -2.033044 4 Cl s 85 1.209824 3 Cl px
120 -1.212260 4 Cl px 25 -1.131734 1 S pz
121 -0.863692 4 Cl py 81 -0.773914 3 Cl px
116 0.775181 4 Cl px 51 -0.733170 2 C py
Vector 43 Occ=0.000000D+00 E= 2.609812D-01
MO Center= -3.5D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.850724 2 C s 84 -5.873738 3 Cl s
50 5.807786 2 C px 119 -5.833938 4 Cl s
51 -2.525412 2 C py 24 1.933165 1 S py
136 1.703220 5 H s 22 1.287348 1 S s
87 -1.171487 3 Cl pz 122 0.998735 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717472D-01
MO Center= -1.0D+00, -4.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.620110 1 S s 49 -11.028202 2 C s
23 3.427521 1 S px 136 -3.062080 5 H s
50 2.083096 2 C px 6 -1.467041 1 S s
51 1.436470 2 C py 45 1.005503 2 C s
119 0.981379 4 Cl s 84 0.927447 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821819D-01
MO Center= -8.7D-01, 3.3D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.044861 2 C s 22 -3.473091 1 S s
135 2.631700 5 H s 23 -1.928173 1 S px
136 -1.861837 5 H s 24 -1.834847 1 S py
20 1.654105 1 S py 84 -1.357454 3 Cl s
119 -1.265245 4 Cl s 121 -1.068329 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.880001D-01
MO Center= -3.6D-02, 4.7D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.364192 2 C pz 119 -3.947544 4 Cl s
84 3.868430 3 Cl s 51 -1.719286 2 C py
121 -1.539618 4 Cl py 86 1.408136 3 Cl py
25 -1.272423 1 S pz 85 -1.244232 3 Cl px
120 1.240863 4 Cl px 48 -1.032542 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024613D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.491498 2 C s 84 -5.567320 3 Cl s
119 -5.536264 4 Cl s 50 5.079738 2 C px
24 2.759989 1 S py 51 -2.415921 2 C py
87 -1.758067 3 Cl pz 136 1.640564 5 H s
19 -1.627127 1 S px 122 1.379763 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288706D-01
MO Center= 3.3D-01, 1.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.460586 1 S s 84 -5.779677 3 Cl s
119 -5.705836 4 Cl s 50 4.239028 2 C px
23 3.089449 1 S px 87 -1.783598 3 Cl pz
85 1.359881 3 Cl px 120 1.365537 4 Cl px
19 1.264333 1 S px 122 1.253318 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.397965D-01
MO Center= 5.0D-01, 1.6D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.472578 3 Cl s 119 -7.428402 4 Cl s
52 3.471337 2 C pz 87 2.528812 3 Cl pz
122 1.933691 4 Cl pz 121 -1.604064 4 Cl py
120 1.379242 4 Cl px 85 -1.349926 3 Cl px
51 -1.083954 2 C py 103 0.998602 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735511D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.887972 2 C s 84 -13.606866 3 Cl s
119 -13.615779 4 Cl s 22 -9.938948 1 S s
51 -8.353883 2 C py 87 -3.036766 3 Cl pz
122 2.736881 4 Cl pz 52 -2.680236 2 C pz
120 2.199672 4 Cl px 85 2.159530 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788463D-01
MO Center= -1.8D+00, -6.9D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.779064 2 C s 22 -4.788313 1 S s
20 -2.385382 1 S py 84 -2.249561 3 Cl s
119 -2.245998 4 Cl s 51 -1.993517 2 C py
23 -1.964919 1 S px 24 1.923700 1 S py
136 1.296298 5 H s 19 1.236936 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962694D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.566533 1 S pz 25 -1.704118 1 S pz
18 -0.900216 1 S pz 20 -0.836235 1 S py
24 0.554755 1 S py 83 0.463287 3 Cl pz
118 0.451635 4 Cl pz 116 0.403933 4 Cl px
81 -0.401383 3 Cl px 17 0.292736 1 S py
Vector 53 Occ=0.000000D+00 E= 4.985836D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.734404 1 S px 22 2.505704 1 S s
49 2.309430 2 C s 84 -1.729435 3 Cl s
119 -1.732079 4 Cl s 50 1.643725 2 C px
20 1.035862 1 S py 23 -0.995270 1 S px
136 -0.944201 5 H s 24 -0.824898 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610881D-01
MO Center= -4.8D-02, -1.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.209051 4 Cl s 84 -1.268251 3 Cl s
49 -1.180421 2 C s 83 1.117171 3 Cl pz
87 -1.026037 3 Cl pz 122 -0.978222 4 Cl pz
52 -0.885994 2 C pz 21 -0.859357 1 S pz
118 0.835552 4 Cl pz 48 0.809561 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.622012D-01
MO Center= -5.9D-01, 1.1D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.222910 2 C s 84 -7.327850 3 Cl s
119 -7.114936 4 Cl s 22 -4.575942 1 S s
51 -4.534884 2 C py 135 -2.523069 5 H s
20 -1.742139 1 S py 50 1.618599 2 C px
136 1.543854 5 H s 52 -1.526226 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792810D-01
MO Center= -9.7D-01, -4.6D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.772199 3 Cl s 52 1.676718 2 C pz
119 -1.682101 4 Cl s 117 -0.581513 4 Cl py
51 -0.496260 2 C py 32 -0.450996 1 S d -1
82 0.430352 3 Cl py 83 0.422169 3 Cl pz
120 0.306298 4 Cl px 85 -0.304362 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890938D-01
MO Center= 6.5D-01, -1.5D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.597931 1 S s 45 -1.407088 2 C s
83 1.195295 3 Cl pz 135 -1.078533 5 H s
118 -0.932041 4 Cl pz 117 0.762484 4 Cl py
116 -0.749728 4 Cl px 19 0.741212 1 S px
81 -0.735006 3 Cl px 49 -0.658743 2 C s
Vector 58 Occ=0.000000D+00 E= 6.072101D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.311690 3 Cl pz 118 1.251889 4 Cl pz
52 1.135003 2 C pz 119 -1.055259 4 Cl s
84 1.035178 3 Cl s 122 -0.674044 4 Cl pz
87 -0.513755 3 Cl pz 117 -0.490686 4 Cl py
86 0.448834 3 Cl py 80 -0.430991 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247839D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.490508 2 C s 84 -4.107318 3 Cl s
119 -4.109255 4 Cl s 135 -3.894957 5 H s
20 -3.221112 1 S py 51 -2.596062 2 C py
22 -2.159491 1 S s 136 1.951067 5 H s
24 1.694707 1 S py 21 -1.034683 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420529D-01
MO Center= 3.8D-01, -1.5D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.687250 2 C s 84 -2.612960 3 Cl s
119 -2.604163 4 Cl s 45 1.554228 2 C s
135 -1.481952 5 H s 51 -1.299943 2 C py
117 -1.289218 4 Cl py 83 -1.226409 3 Cl pz
22 0.985453 1 S s 20 -0.832107 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472386D-01
MO Center= 1.9D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.759578 2 C s 50 2.162104 2 C px
84 -2.155373 3 Cl s 119 -2.144428 4 Cl s
46 -1.561106 2 C px 6 -1.194532 1 S s
51 -1.013754 2 C py 122 0.919181 4 Cl pz
87 -0.870269 3 Cl pz 118 -0.828000 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506254D-01
MO Center= 4.6D-01, 2.2D-02, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.247259 2 C s 135 -2.116282 5 H s
22 -1.971010 1 S s 136 1.929588 5 H s
20 -1.655211 1 S py 24 1.261792 1 S py
119 -1.267580 4 Cl s 51 -1.260310 2 C py
84 -1.262287 3 Cl s 81 -1.094225 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563136D-01
MO Center= 7.9D-01, 4.3D-02, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.466971 4 Cl px 81 1.446375 3 Cl px
120 1.181784 4 Cl px 85 -1.170904 3 Cl px
83 0.659958 3 Cl pz 25 0.618959 1 S pz
113 0.581635 4 Cl px 78 -0.569915 3 Cl px
87 -0.569331 3 Cl pz 118 0.507104 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601236D-01
MO Center= 4.8D-01, 1.4D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.285294 2 C s 22 -3.870306 1 S s
119 -3.032795 4 Cl s 84 -3.003148 3 Cl s
51 -2.729667 2 C py 45 -1.476430 2 C s
135 -1.296482 5 H s 136 1.238393 5 H s
122 1.159796 4 Cl pz 82 -1.091315 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.625889D-01
MO Center= 7.1D-01, -4.9D-02, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.478501 3 Cl py 117 -1.432492 4 Cl py
86 -1.139489 3 Cl py 52 -1.071019 2 C pz
121 1.042335 4 Cl py 48 0.720901 2 C pz
84 -0.663049 3 Cl s 79 -0.659677 3 Cl py
118 -0.651898 4 Cl pz 122 0.600797 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991315D-01
MO Center= 3.4D-01, 1.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.368121 2 C pz 52 -0.734185 2 C pz
83 0.642876 3 Cl pz 118 0.499052 4 Cl pz
93 0.441442 3 Cl d -2 47 -0.434901 2 C py
25 0.426094 1 S pz 117 -0.384338 4 Cl py
131 0.370074 4 Cl d 1 44 -0.355885 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063800D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.774228 2 C s 22 -4.235810 1 S s
136 1.847864 5 H s 84 -1.837745 3 Cl s
119 -1.837533 4 Cl s 51 -1.169166 2 C py
20 -0.973172 1 S py 24 0.917217 1 S py
6 0.911042 1 S s 23 -0.770151 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445319D-01
MO Center= 6.4D-01, 5.3D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.540767 2 C pz 84 0.541625 3 Cl s
117 -0.520468 4 Cl py 119 -0.507874 4 Cl s
97 0.488331 3 Cl d 2 129 0.436197 4 Cl d -1
83 0.384092 3 Cl pz 82 0.367670 3 Cl py
21 0.345236 1 S pz 86 -0.296270 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561932D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.466243 1 S s 49 3.455862 2 C s
84 -3.038107 3 Cl s 119 -3.037071 4 Cl s
50 1.122285 2 C px 46 1.103591 2 C px
136 -1.007921 5 H s 19 0.987815 1 S px
51 -0.860477 2 C py 6 -0.702828 1 S s
Vector 70 Occ=0.000000D+00 E= 7.705993D-01
MO Center= 2.9D-01, 2.7D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.169135 3 Cl s 119 -2.157051 4 Cl s
48 1.752835 2 C pz 118 0.834636 4 Cl pz
83 0.755314 3 Cl pz 116 0.681095 4 Cl px
81 -0.674104 3 Cl px 87 0.601785 3 Cl pz
47 -0.560863 2 C py 44 -0.473380 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066828D-01
MO Center= -1.0D+00, -4.5D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.431810 2 C s 6 -2.671574 1 S s
84 -2.287855 3 Cl s 119 -2.268549 4 Cl s
22 1.740022 1 S s 50 1.642484 2 C px
46 -1.514952 2 C px 51 -1.364073 2 C py
5 1.063334 1 S s 24 0.716602 1 S py
Vector 72 Occ=0.000000D+00 E= 8.743104D-01
MO Center= -9.5D-02, -1.3D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.880601 1 S pz 83 -0.759567 3 Cl pz
84 -0.726717 3 Cl s 81 -0.721736 3 Cl px
119 0.723364 4 Cl s 116 0.713305 4 Cl px
25 -0.707596 1 S pz 48 -0.679877 2 C pz
85 0.610465 3 Cl px 120 -0.608832 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807165D-01
MO Center= -8.1D-02, 4.5D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.193831 2 C s 6 -2.741302 1 S s
46 -2.232803 2 C px 84 -1.352075 3 Cl s
119 -1.341353 4 Cl s 22 -1.249557 1 S s
51 -1.140144 2 C py 16 -0.800996 1 S px
19 -0.793195 1 S px 47 -0.730698 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913080D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.866234 2 C s 84 -6.046975 3 Cl s
119 -6.041811 4 Cl s 22 -2.570987 1 S s
51 -2.551656 2 C py 47 -2.103470 2 C py
6 -2.014208 1 S s 87 -1.404115 3 Cl pz
122 1.064907 4 Cl pz 120 0.951062 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.969736D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.604445 3 Cl s 119 -1.594161 4 Cl s
48 0.892361 2 C pz 81 -0.705332 3 Cl px
116 0.708199 4 Cl px 122 0.556410 4 Cl pz
117 -0.550995 4 Cl py 96 0.510481 3 Cl d 1
87 0.494313 3 Cl pz 82 0.485694 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.578080D-01
MO Center= -3.2D-01, 3.7D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.136686 2 C s 119 -2.105493 4 Cl s
84 -2.082608 3 Cl s 50 1.606585 2 C px
24 1.238206 1 S py 45 1.147446 2 C s
20 -1.097247 1 S py 46 -1.089422 2 C px
134 -0.995916 5 H s 136 0.661160 5 H s
Vector 77 Occ=0.000000D+00 E= 9.657608D-01
MO Center= -1.4D-01, 3.0D-01, -8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.293313 4 Cl s 84 2.228951 3 Cl s
52 1.990874 2 C pz 48 -1.858284 2 C pz
68 -1.141623 3 Cl s 103 1.143672 4 Cl s
51 -0.657111 2 C py 121 -0.650490 4 Cl py
44 0.633787 2 C pz 21 0.627355 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.779229D-01
MO Center= -5.2D-01, 3.4D-02, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.511120 2 C s 84 -2.832673 3 Cl s
6 -2.753020 1 S s 119 -2.755233 4 Cl s
22 2.001317 1 S s 46 -1.725822 2 C px
50 1.652906 2 C px 134 1.244560 5 H s
45 1.201387 2 C s 135 -1.155093 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040371D+00
MO Center= -1.5D+00, -7.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.801285 2 C s 6 -4.836461 1 S s
84 -4.001118 3 Cl s 119 -4.007483 4 Cl s
22 -3.368707 1 S s 51 -3.104180 2 C py
5 2.060343 1 S s 19 -1.791915 1 S px
52 -0.988778 2 C pz 122 0.835594 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061841D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.338052 3 Cl s 119 -1.269485 4 Cl s
142 1.081603 5 H pz 52 1.056807 2 C pz
48 -0.854338 2 C pz 32 0.555312 1 S d -1
118 0.541907 4 Cl pz 68 -0.488746 3 Cl s
103 0.486176 4 Cl s 82 -0.396782 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108880D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.472867 2 C s 84 -4.685641 3 Cl s
119 -4.698380 4 Cl s 51 -2.344157 2 C py
50 1.787913 2 C px 87 -1.215747 3 Cl pz
46 -1.136476 2 C px 6 -1.127169 1 S s
22 -1.096463 1 S s 140 -1.075207 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187065D+00
MO Center= -3.6D-01, 2.3D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.507140 2 C s 22 -6.589280 1 S s
45 -4.891025 2 C s 51 -2.731327 2 C py
6 2.602884 1 S s 23 -2.497914 1 S px
84 -2.308466 3 Cl s 119 -2.297955 4 Cl s
41 1.996688 2 C s 19 1.280117 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264833D+00
MO Center= -7.4D-02, 2.7D-01, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.804846 2 C s 22 -2.632316 1 S s
84 -2.096291 3 Cl s 119 -2.079850 4 Cl s
51 -1.571611 2 C py 47 -1.340215 2 C py
45 -0.793195 2 C s 62 -0.769925 2 C d 2
23 -0.752345 1 S px 103 -0.732610 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300925D+00
MO Center= 2.9D-01, 3.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.551401 3 Cl s 119 -2.547272 4 Cl s
68 -1.734318 3 Cl s 103 1.731834 4 Cl s
67 1.449980 3 Cl s 102 -1.449514 4 Cl s
52 1.092661 2 C pz 87 0.954901 3 Cl pz
61 -0.841982 2 C d 1 122 0.776378 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311128D+00
MO Center= -8.5D-02, 2.8D-01, -9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.070553 3 Cl s 119 -1.051569 4 Cl s
67 0.967989 3 Cl s 102 -0.961156 4 Cl s
68 -0.904039 3 Cl s 103 0.897674 4 Cl s
59 -0.776054 2 C d -1 48 0.737253 2 C pz
87 0.568647 3 Cl pz 61 0.528500 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318260D+00
MO Center= 1.5D-02, 4.0D-01, -6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.854448 2 C s 60 -0.804636 2 C d 0
62 0.754763 2 C d 2 58 -0.569417 2 C d -2
68 0.560030 3 Cl s 103 0.538497 4 Cl s
81 -0.487629 3 Cl px 116 -0.479371 4 Cl px
45 -0.476407 2 C s 67 -0.452809 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445009D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.906182 2 C s 6 -3.996579 1 S s
68 -2.298429 3 Cl s 103 -2.291028 4 Cl s
47 -1.967624 2 C py 16 -1.682752 1 S px
41 -1.643133 2 C s 49 1.632902 2 C s
46 -1.387132 2 C px 67 1.307035 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507621D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.983093 2 C s 46 -3.332672 2 C px
17 -2.546748 1 S py 84 -2.271231 3 Cl s
119 -2.277735 4 Cl s 135 -1.916809 5 H s
141 -1.871856 5 H py 134 -1.830353 5 H s
103 1.633708 4 Cl s 68 1.623905 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529248D+00
MO Center= 1.1D-01, 4.8D-01, -3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.604074 2 C pz 68 3.358823 3 Cl s
103 -3.315604 4 Cl s 61 -1.576035 2 C d 1
52 -1.507106 2 C pz 84 -1.513340 3 Cl s
119 1.510479 4 Cl s 83 1.229377 3 Cl pz
47 -1.151520 2 C py 67 -1.142749 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545854D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.920003 2 C s 6 3.005094 1 S s
22 -2.941666 1 S s 46 2.682418 2 C px
103 -2.666627 4 Cl s 68 -2.635351 3 Cl s
45 2.160239 2 C s 135 -2.132772 5 H s
141 -1.811016 5 H py 134 -1.535559 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918299D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.035187 1 S pz 15 -1.723347 1 S pz
21 -1.280777 1 S pz 48 -0.667803 2 C pz
17 -0.660572 1 S py 25 0.662639 1 S pz
14 0.558851 1 S py 20 0.416277 1 S py
12 0.393313 1 S pz 68 -0.349547 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978194D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.550289 2 C s 17 2.456224 1 S py
6 -2.114796 1 S s 84 -1.993030 3 Cl s
119 -1.991905 4 Cl s 16 -1.855407 1 S px
134 1.564917 5 H s 14 -1.457775 1 S py
20 -1.369248 1 S py 13 1.144353 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121197D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.704242 1 S s 16 2.610501 1 S px
45 -2.399333 2 C s 17 2.258690 1 S py
6 2.085407 1 S s 46 1.557858 2 C px
13 -1.480991 1 S px 49 1.194432 2 C s
14 -1.085991 1 S py 50 -1.071053 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402833D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.741659 1 S d -1 32 -0.558845 1 S d -1
119 -0.546280 4 Cl s 29 0.530984 1 S d 1
84 0.530196 3 Cl s 28 0.483891 1 S d 0
52 0.417283 2 C pz 34 -0.392060 1 S d 1
33 -0.367049 1 S d 0 30 0.271612 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406575D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.049582 2 C s 6 1.080659 1 S s
134 -0.902664 5 H s 84 -0.835142 3 Cl s
119 -0.820484 4 Cl s 28 0.724001 1 S d 0
33 -0.666087 1 S d 0 27 -0.616581 1 S d -1
51 -0.616661 2 C py 32 0.605708 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428363D+00
MO Center= -1.2D+00, -8.6D-02, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.766656 1 S d 1 34 -0.602485 1 S d 1
75 0.491334 3 Cl px 110 -0.492177 4 Cl px
27 -0.470157 1 S d -1 78 -0.471297 3 Cl px
113 0.471920 4 Cl px 32 0.380658 1 S d -1
48 -0.335375 2 C pz 81 0.310991 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470268D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.242725 3 Cl py 76 1.168379 3 Cl py
115 1.132174 4 Cl pz 112 -1.057942 4 Cl pz
82 0.785200 3 Cl py 118 -0.750015 4 Cl pz
114 0.721994 4 Cl py 111 -0.683683 4 Cl py
78 0.604851 3 Cl px 113 -0.592051 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.481985D+00
MO Center= 6.4D-01, 3.8D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.094868 4 Cl py 79 1.058073 3 Cl py
111 -1.028145 4 Cl py 49 0.988562 2 C s
76 -0.992826 3 Cl py 78 0.833066 3 Cl px
113 0.831076 4 Cl px 75 -0.777914 3 Cl px
110 -0.776099 4 Cl px 117 -0.658453 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501076D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.837962 1 S d 2 30 0.766401 1 S d 2
45 0.662157 2 C s 16 -0.540405 1 S px
47 -0.517041 2 C py 6 -0.489277 1 S s
26 -0.473958 1 S d -2 49 -0.443130 2 C s
134 -0.411583 5 H s 31 0.387877 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506092D+00
MO Center= 6.0D-01, 5.7D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.267668 4 Cl py 80 1.180264 3 Cl pz
111 1.127618 4 Cl py 77 -1.040108 3 Cl pz
79 0.702265 3 Cl py 117 0.678522 4 Cl py
76 -0.631057 3 Cl py 83 -0.625921 3 Cl pz
115 0.554728 4 Cl pz 112 -0.481994 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518929D+00
MO Center= 4.6D-01, -8.9D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.012672 2 C s 22 -1.077820 1 S s
78 -1.050364 3 Cl px 113 -1.050019 4 Cl px
75 0.951060 3 Cl px 110 0.950759 4 Cl px
79 0.876915 3 Cl py 76 -0.809100 3 Cl py
84 -0.703658 3 Cl s 119 -0.699924 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569114D+00
MO Center= 3.3D-03, -6.2D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.424893 2 C s 134 1.342357 5 H s
17 1.073659 1 S py 46 0.915036 2 C px
80 -0.819831 3 Cl pz 115 0.751058 4 Cl pz
45 -0.716234 2 C s 77 0.702713 3 Cl pz
31 0.676422 1 S d -2 112 -0.651416 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599717D+00
MO Center= 6.8D-01, 3.4D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.982994 4 Cl px 78 -0.976777 3 Cl px
48 0.943493 2 C pz 52 -0.923247 2 C pz
119 0.926300 4 Cl s 84 -0.895695 3 Cl s
80 0.791658 3 Cl pz 110 -0.773762 4 Cl px
75 0.769555 3 Cl px 115 0.735688 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605637D+00
MO Center= 1.3D-01, 5.5D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.421506 2 C s 84 -1.450209 3 Cl s
119 -1.420461 4 Cl s 50 0.962462 2 C px
134 -0.910773 5 H s 46 -0.865436 2 C px
17 -0.846802 1 S py 31 -0.776796 1 S d -2
51 -0.690243 2 C py 24 0.661733 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618078D+00
MO Center= 3.8D-01, -2.1D-02, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331283 1 S s 49 -1.237281 2 C s
80 -0.658043 3 Cl pz 114 -0.579617 4 Cl py
77 0.551938 3 Cl pz 31 -0.516249 1 S d -2
135 -0.509533 5 H s 111 0.491582 4 Cl py
92 0.447493 3 Cl d 2 45 0.413040 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620181D+00
MO Center= 7.1D-01, 1.4D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.588010 3 Cl d 2 78 0.485255 3 Cl px
113 -0.485236 4 Cl px 127 -0.438397 4 Cl d 2
126 -0.404471 4 Cl d 1 75 -0.400943 3 Cl px
110 0.400341 4 Cl px 97 -0.396844 3 Cl d 2
91 -0.390489 3 Cl d 1 124 0.391169 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632669D+00
MO Center= 5.6D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.844184 2 C pz 113 0.687577 4 Cl px
78 -0.683941 3 Cl px 110 -0.536678 4 Cl px
75 0.533912 3 Cl px 89 0.440331 3 Cl d -1
88 0.418182 3 Cl d -2 124 0.415910 4 Cl d -1
68 0.384381 3 Cl s 103 -0.383721 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695862D+00
MO Center= 9.9D-02, 7.5D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.515006 2 C s 45 1.473949 2 C s
17 -1.294288 1 S py 134 -1.190004 5 H s
84 1.064484 3 Cl s 119 1.063956 4 Cl s
46 -0.977040 2 C px 6 -0.949963 1 S s
16 -0.942129 1 S px 31 -0.786740 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713588D+00
MO Center= 5.9D-01, 8.8D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.566376 4 Cl d 2 89 0.500053 3 Cl d -1
48 -0.484336 2 C pz 132 -0.434110 4 Cl d 2
94 -0.395578 3 Cl d -1 119 -0.384456 4 Cl s
84 0.369551 3 Cl s 88 -0.350440 3 Cl d -2
29 0.338971 1 S d 1 126 -0.337593 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740664D+00
MO Center= 4.2D-01, -1.4D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.585270 2 C s 6 -1.738465 1 S s
22 -1.721986 1 S s 84 -1.321161 3 Cl s
119 -1.317783 4 Cl s 47 -1.095414 2 C py
51 -0.942773 2 C py 45 0.917809 2 C s
16 -0.856331 1 S px 134 0.766477 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753020D+00
MO Center= 6.1D-01, 1.1D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.629319 2 C s 84 -2.386156 3 Cl s
119 -2.381314 4 Cl s 6 -1.347435 1 S s
46 -1.329473 2 C px 51 -1.143191 2 C py
50 1.014138 2 C px 134 0.895281 5 H s
135 -0.795996 5 H s 20 -0.687180 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788550D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.243863 2 C pz 103 -0.642583 4 Cl s
52 -0.636667 2 C pz 68 0.639644 3 Cl s
125 -0.587349 4 Cl d 0 115 0.526169 4 Cl pz
80 0.490144 3 Cl pz 130 0.482179 4 Cl d 0
84 -0.452044 3 Cl s 91 -0.441065 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805769D+00
MO Center= 6.3D-01, 1.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.229010 2 C pz 103 -0.840577 4 Cl s
68 0.834792 3 Cl s 83 0.664708 3 Cl pz
119 -0.601405 4 Cl s 84 0.586375 3 Cl s
90 -0.580540 3 Cl d 0 95 0.544002 3 Cl d 0
118 0.510482 4 Cl pz 124 -0.490136 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856605D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.418670 5 H s 6 -2.018847 1 S s
49 1.963597 2 C s 45 1.793773 2 C s
133 -1.145309 5 H s 135 -1.089373 5 H s
84 -1.070918 3 Cl s 119 -1.066974 4 Cl s
47 -0.838109 2 C py 19 -0.758094 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942234D+00
MO Center= -2.4D-01, -3.1D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.691173 2 C s 134 -2.527212 5 H s
45 2.324110 2 C s 17 -1.512658 1 S py
68 -1.366388 3 Cl s 103 -1.353359 4 Cl s
47 -1.230204 2 C py 22 -1.153028 1 S s
141 -0.930500 5 H py 133 0.877090 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184802D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.870629 2 C s 45 3.582214 2 C s
6 -1.661000 1 S s 22 1.653748 1 S s
43 -1.585003 2 C py 16 -1.406486 1 S px
39 1.076919 2 C py 84 1.040378 3 Cl s
119 1.037498 4 Cl s 68 -0.811397 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.366974D+00
MO Center= -8.0D-02, 5.1D-01, -1.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795572 2 C px 103 -1.216263 4 Cl s
68 -1.181290 3 Cl s 38 -1.162007 2 C px
6 1.041917 1 S s 80 -1.009048 3 Cl pz
45 0.963006 2 C s 16 0.858815 1 S px
46 0.823962 2 C px 115 0.810426 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380590D+00
MO Center= 2.9D-02, 5.4D-01, -1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.631380 2 C pz 68 1.576763 3 Cl s
103 -1.540280 4 Cl s 80 1.160502 3 Cl pz
40 -1.099045 2 C pz 61 -1.071867 2 C d 1
48 0.973319 2 C pz 78 -0.854736 3 Cl px
113 0.854208 4 Cl px 115 0.809910 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586696D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.932210 2 C s 57 -1.014788 2 C d 2
45 -0.773049 2 C s 62 0.727927 2 C d 2
84 -0.704284 3 Cl s 119 -0.702453 4 Cl s
22 -0.666236 1 S s 51 -0.519635 2 C py
47 0.439062 2 C py 54 0.414375 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639343D+00
MO Center= -1.7D-01, 6.4D-01, 2.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.884495 2 C d 0 46 0.633391 2 C px
49 -0.619872 2 C s 58 -0.603697 2 C d -2
60 -0.519858 2 C d 0 103 -0.516022 4 Cl s
80 -0.500579 3 Cl pz 115 0.489270 4 Cl pz
68 -0.471388 3 Cl s 119 0.459086 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642265D+00
MO Center= -1.4D-01, 6.6D-01, 2.4D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.897515 2 C pz 68 0.810697 3 Cl s
59 -0.791086 2 C d -1 103 -0.771954 4 Cl s
54 0.712950 2 C d -1 56 -0.696511 2 C d 1
78 -0.486741 3 Cl px 113 0.488000 4 Cl px
60 -0.467994 2 C d 0 80 0.467783 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729226D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.685325 2 C px 6 1.555337 1 S s
58 -1.153911 2 C d -2 53 1.032677 2 C d -2
22 -0.834803 1 S s 16 0.749494 1 S px
68 -0.740922 3 Cl s 103 -0.728343 4 Cl s
84 0.696542 3 Cl s 119 0.688610 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739828D+00
MO Center= -1.7D-01, 6.4D-01, 1.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.061695 2 C pz 56 0.803196 2 C d 1
61 -0.705368 2 C d 1 54 0.666448 2 C d -1
103 -0.653521 4 Cl s 68 0.627621 3 Cl s
59 -0.603076 2 C d -1 55 0.417239 2 C d 0
60 -0.373589 2 C d 0 47 -0.341267 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937186D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188325 5 H pz 142 -0.785434 5 H pz
84 -0.634579 3 Cl s 119 0.618969 4 Cl s
138 -0.383794 5 H py 52 -0.352266 2 C pz
141 0.253404 5 H py 21 0.230416 1 S pz
118 -0.146337 4 Cl pz 83 -0.132231 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997768D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.563452 2 C s 6 -1.609642 1 S s
137 1.086523 5 H px 84 -1.012778 3 Cl s
119 -1.010602 4 Cl s 140 -0.831088 5 H px
141 0.738386 5 H py 135 0.695419 5 H s
138 -0.608950 5 H py 51 -0.574981 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087931D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.872601 2 C s 84 -1.815186 3 Cl s
119 -1.816078 4 Cl s 22 -1.307666 1 S s
135 -1.223570 5 H s 141 -1.143821 5 H py
51 -1.131514 2 C py 138 1.066782 5 H py
137 0.584728 5 H px 47 -0.547706 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266409D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015885 1 S s 49 -2.826579 2 C s
3 -2.562207 1 S s 5 -1.886768 1 S s
84 1.076199 3 Cl s 119 1.074623 4 Cl s
6 0.991080 1 S s 51 0.720964 2 C py
2 0.456619 1 S s 134 0.341251 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012388D+01
MO Center= 8.0D-01, 1.3D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.368002 3 Cl s 101 -2.119491 4 Cl s
65 -1.995135 3 Cl s 100 1.786038 4 Cl s
67 -1.503128 3 Cl s 102 1.341024 4 Cl s
68 1.221147 3 Cl s 84 -1.126879 3 Cl s
119 1.124698 4 Cl s 103 -1.070823 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012458D+01
MO Center= 8.0D-01, 2.6D-02, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.371586 4 Cl s 66 2.123588 3 Cl s
49 -2.014637 2 C s 100 -1.995829 4 Cl s
65 -1.786844 3 Cl s 22 1.583272 1 S s
102 -1.543428 4 Cl s 103 1.415294 4 Cl s
67 -1.386372 3 Cl s 68 1.289804 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769618D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.311458 1 S pz 9 -1.153960 1 S pz
15 -0.911525 1 S pz 18 0.593192 1 S pz
11 -0.424157 1 S py 8 0.373219 1 S py
21 -0.343494 1 S pz 14 0.294806 1 S py
17 -0.191869 1 S py 25 0.183173 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778461D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.434612 2 C s 11 1.087263 1 S py
8 -0.951129 1 S py 14 -0.789595 1 S py
10 -0.785301 1 S px 17 0.691794 1 S py
7 0.686692 1 S px 13 0.570462 1 S px
84 -0.568943 3 Cl s 119 -0.568348 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794138D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161560 1 S px 7 -1.003485 1 S px
16 0.933272 1 S px 13 -0.920880 1 S px
45 -0.883748 2 C s 11 0.760632 1 S py
6 0.735916 1 S s 17 0.698798 1 S py
22 -0.693107 1 S s 8 -0.657145 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365680D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182415 2 C s 36 2.026377 2 C s
49 1.939840 2 C s 45 -0.852268 2 C s
22 -0.808966 1 S s 41 0.585989 2 C s
84 -0.545853 3 Cl s 119 -0.544936 4 Cl s
51 -0.407294 2 C py 23 -0.278090 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612668D+01
MO Center= 8.0D-01, 7.8D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.136120 3 Cl py 70 2.114144 3 Cl py
109 -1.900301 4 Cl pz 106 -1.880572 4 Cl pz
76 -1.499601 3 Cl py 112 1.332023 4 Cl pz
108 -1.279865 4 Cl py 105 -1.266823 4 Cl py
111 0.899921 4 Cl py 72 -0.846855 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619540D+01
MO Center= 8.0D-01, 6.9D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.221583 3 Cl py 70 2.200150 3 Cl py
108 2.187002 4 Cl py 105 2.165943 4 Cl py
76 -1.567607 3 Cl py 111 -1.543744 4 Cl py
49 0.899650 2 C s 79 0.828262 3 Cl py
114 0.817301 4 Cl py 107 0.793584 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621252D+01
MO Center= 7.9D-01, 8.6D-02, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.737776 4 Cl py 105 -1.721317 4 Cl py
72 1.635686 3 Cl px 69 1.620153 3 Cl px
107 -1.605973 4 Cl px 104 -1.590723 4 Cl px
74 1.404559 3 Cl pz 71 1.391149 3 Cl pz
111 1.228252 4 Cl py 73 1.187582 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625140D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.084323 3 Cl px 69 2.065287 3 Cl px
107 2.072012 4 Cl px 104 2.053080 4 Cl px
75 -1.476591 3 Cl px 110 -1.467801 4 Cl px
109 -1.262177 4 Cl pz 106 -1.250897 4 Cl pz
73 -0.948225 3 Cl py 70 -0.939634 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701588D+01
MO Center= 7.8D-01, 8.8D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.856762 3 Cl pz 74 1.860132 3 Cl pz
104 1.665681 4 Cl px 107 1.668830 4 Cl px
69 -1.634463 3 Cl px 72 -1.637545 3 Cl px
106 1.489343 4 Cl pz 109 1.492157 4 Cl pz
77 -1.408641 3 Cl pz 110 -1.261071 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727425D+01
MO Center= 7.8D-01, 9.4D-02, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.281207 3 Cl pz 74 2.280651 3 Cl pz
106 -1.972596 4 Cl pz 109 -1.972181 4 Cl pz
77 -1.749719 3 Cl pz 112 1.511965 4 Cl pz
80 1.187272 3 Cl pz 45 -1.104353 2 C s
105 1.101939 4 Cl py 108 1.101600 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895681D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880637 1 S s 1 -1.538789 1 S s
3 -1.365224 1 S s 4 0.911452 1 S s
49 -0.636543 2 C s 5 -0.415425 1 S s
84 0.250309 3 Cl s 119 0.249944 4 Cl s
6 0.228632 1 S s 51 0.163309 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162249D+02
MO Center= 7.9D-01, 7.9D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.357472 3 Cl s 99 -1.355043 4 Cl s
63 -1.091670 3 Cl s 98 1.089719 4 Cl s
65 -1.029131 3 Cl s 100 1.027282 4 Cl s
66 0.702414 3 Cl s 101 -0.701140 4 Cl s
67 -0.326793 3 Cl s 102 0.326144 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162336D+02
MO Center= 7.9D-01, 7.7D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.355121 3 Cl s 99 1.357546 4 Cl s
63 -1.089735 3 Cl s 98 -1.091686 4 Cl s
65 -1.027777 3 Cl s 100 -1.029608 4 Cl s
66 0.702492 3 Cl s 101 0.703731 4 Cl s
49 -0.452960 2 C s 22 0.364082 1 S s
center of mass
--------------
x = -0.07401428 y = 0.12428266 z = -0.30751849
moments of inertia (a.u.)
------------------
567.481917755745 -46.201656820576 -15.180937924564
-46.201656820576 1008.358016431236 147.005293102932
-15.180937924564 147.005293102932 598.840023789873
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.007666 3.544347 3.544347 -7.081028
1 0 1 0 -0.728936 -3.209310 -3.209310 5.689684
1 0 0 1 0.109619 9.035491 9.035491 -17.961364
2 2 0 0 -42.107160 -151.940585 -151.940585 261.774011
2 1 1 0 0.442771 -12.718500 -12.718500 25.879770
2 1 0 1 0.124776 -5.383737 -5.383737 10.892249
2 0 2 0 -38.916735 -41.007400 -41.007400 43.098065
2 0 1 1 1.531569 36.741117 36.741117 -71.950665
2 0 0 2 -42.440967 -142.998951 -142.998951 243.556936
Line search:
step= 1.00 grad=-1.8D-05 hess=-8.2D-06 energy= -1357.286862 mode=negative
new step= 2.00 predicted energy= -1357.286904
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 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76186730 -0.14630558 -0.21719495
2 C 6.0000 -0.18890483 0.67782061 0.03570654
3 Cl 17.0000 0.78293638 0.52260318 -1.55844836
4 Cl 17.0000 0.80950390 -0.36440129 1.23673272
5 H 1.0000 -1.42192990 -1.39185043 -0.63477016
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.7174822660
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.9423825759 5.7138060097 -17.6969362916
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 722.9
Time prior to 1st pass: 722.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868056639 -1.61D+03 2.96D-04 9.96D-05 724.3
d= 0,ls=0.0,diis 2 -1357.2868281976 -2.25D-05 5.27D-05 6.88D-06 725.6
d= 0,ls=0.0,diis 3 -1357.2868291055 -9.08D-07 2.23D-05 8.47D-06 726.9
d= 0,ls=0.0,diis 4 -1357.2868302629 -1.16D-06 1.04D-05 2.76D-07 728.3
d= 0,ls=0.0,diis 5 -1357.2868303349 -7.20D-08 5.09D-06 4.21D-08 729.6
Total DFT energy = -1357.286830334888
One electron energy = -2380.090929635258
Coulomb energy = 862.155637859871
Exchange-Corr. energy = -88.069020825525
Nuclear repulsion energy = 248.717482266023
Numeric. integr. density = 58.000004308455
Total iterative time = 6.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024813D+02
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024806D+02
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411414 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972712D+01
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045070D+01
MO Center= -1.9D-01, 6.8D-01, 3.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564188 2 C s 37 0.464336 2 C s
49 0.029244 2 C s
Vector 5 Occ=2.000000D+00 E=-9.623127D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616094 3 Cl s 65 0.496337 3 Cl s
64 -0.327296 3 Cl s 63 -0.121982 3 Cl s
67 0.050283 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622377D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616094 4 Cl s 100 0.496338 4 Cl s
99 -0.327296 4 Cl s 98 -0.121983 4 Cl s
102 0.050282 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092627D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598031 1 S s 3 0.515969 1 S s
2 -0.320414 1 S s 1 -0.119723 1 S s
5 0.046386 1 S s 49 0.037090 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347497D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060831 3 Cl pz 69 -0.632464 3 Cl px
74 0.287565 3 Cl pz 72 -0.171446 3 Cl px
70 0.088626 3 Cl py 77 0.039602 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346732D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.806187 4 Cl pz 105 -0.679404 4 Cl py
104 0.649386 4 Cl px 109 0.218538 4 Cl pz
108 -0.184167 4 Cl py 107 0.176033 4 Cl px
112 0.030084 4 Cl pz 111 -0.025378 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341979D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917606 3 Cl px 71 0.595671 3 Cl pz
70 -0.581679 3 Cl py 72 0.248639 3 Cl px
74 0.161407 3 Cl pz 73 -0.157614 3 Cl py
75 0.033150 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341849D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.090390 3 Cl py 69 0.540991 3 Cl px
73 0.295454 3 Cl py 71 0.231432 3 Cl pz
72 0.146591 3 Cl px 74 0.062707 3 Cl pz
76 0.039397 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341235D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.915992 4 Cl px 106 -0.827530 4 Cl pz
107 0.248202 4 Cl px 109 -0.224232 4 Cl pz
105 -0.106429 4 Cl py 110 0.033093 4 Cl px
112 -0.029899 4 Cl pz 108 -0.028837 4 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341105D+00
MO Center= 8.1D-01, -3.6D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.030371 4 Cl py 104 0.523363 4 Cl px
106 0.446775 4 Cl pz 108 0.279190 4 Cl py
107 0.141814 4 Cl px 109 0.121061 4 Cl pz
111 0.037237 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014329D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.641011 1 S py 8 0.342823 1 S py
10 0.217072 1 S px 12 0.210041 1 S pz
7 0.116132 1 S px 9 0.112333 1 S pz
14 0.050780 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011260D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674578 1 S px 7 0.361120 1 S px
11 -0.203935 1 S py 8 -0.109136 1 S py
12 -0.075305 1 S pz 13 0.052531 1 S px
9 -0.040302 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.008033D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.672982 1 S pz 9 0.360566 1 S pz
11 -0.223116 1 S py 8 -0.119540 1 S py
15 0.050388 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.823366D-01
MO Center= 3.2D-01, 1.7D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.346836 3 Cl s 102 0.338618 4 Cl s
68 0.317954 3 Cl s 103 0.310573 4 Cl s
49 -0.286746 2 C s 41 0.238064 2 C s
66 -0.235867 3 Cl s 101 -0.230340 4 Cl s
5 0.175493 1 S s 22 0.130492 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117913D-01
MO Center= 7.2D-01, 1.1D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.445188 4 Cl s 67 0.437738 3 Cl s
103 -0.405563 4 Cl s 68 0.398733 3 Cl s
101 0.298162 4 Cl s 66 -0.293123 3 Cl s
100 0.148251 4 Cl s 65 -0.145746 3 Cl s
99 -0.075303 4 Cl s 64 0.074028 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.560074D-01
MO Center= -1.0D+00, -1.4D-01, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.544003 1 S s 6 0.344555 1 S s
4 -0.311804 1 S s 67 -0.205055 3 Cl s
102 -0.203509 4 Cl s 68 -0.193919 3 Cl s
103 -0.192275 4 Cl s 3 -0.168756 1 S s
66 0.136343 3 Cl s 101 0.135317 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636759D-01
MO Center= -3.3D-01, -1.9D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367919 2 C s 45 0.323976 2 C s
49 -0.228388 2 C s 5 -0.226742 1 S s
68 -0.196850 3 Cl s 103 -0.195651 4 Cl s
6 -0.176798 1 S s 67 -0.177509 3 Cl s
102 -0.176824 4 Cl s 17 0.139188 1 S py
Vector 21 Occ=2.000000D+00 E=-3.265622D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.294314 1 S py 80 -0.184886 3 Cl pz
134 -0.177083 5 H s 42 -0.172972 2 C px
115 0.168422 4 Cl pz 14 0.159588 1 S py
6 0.131962 1 S s 71 0.120644 3 Cl pz
46 -0.117434 2 C px 133 -0.117653 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930121D-01
MO Center= 3.9D-01, 1.7D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.233334 3 Cl px 113 -0.232826 4 Cl px
44 0.204972 2 C pz 80 -0.187779 3 Cl pz
114 0.155597 4 Cl py 48 0.154713 2 C pz
69 -0.149099 3 Cl px 104 0.148921 4 Cl px
18 0.137154 1 S pz 40 0.124053 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.656390D-01
MO Center= -3.3D-01, 1.2D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.291867 2 C s 16 0.268786 1 S px
6 -0.225523 1 S s 114 -0.221188 4 Cl py
79 -0.193196 3 Cl py 5 -0.159777 1 S s
22 -0.155368 1 S s 13 0.144008 1 S px
105 0.139015 4 Cl py 117 -0.130711 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.326500D-01
MO Center= 2.8D-01, 5.9D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.263198 3 Cl py 115 0.251647 4 Cl pz
49 -0.212927 2 C s 82 0.168858 3 Cl py
6 -0.166358 1 S s 70 -0.163558 3 Cl py
78 -0.162955 3 Cl px 113 -0.161320 4 Cl px
106 -0.158582 4 Cl pz 118 0.158542 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027643D-01
MO Center= 5.7D-01, 3.7D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.345873 4 Cl py 79 -0.305985 3 Cl py
117 0.234680 4 Cl py 82 -0.215156 3 Cl py
105 -0.211525 4 Cl py 70 0.188342 3 Cl py
80 -0.161032 3 Cl pz 111 0.159125 4 Cl py
113 0.157508 4 Cl px 78 -0.153690 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.818511D-01
MO Center= -1.7D-01, 5.1D-02, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308768 1 S px 78 0.304242 3 Cl px
113 0.302666 4 Cl px 81 0.216471 3 Cl px
116 0.214842 4 Cl px 69 -0.187504 3 Cl px
104 -0.186518 4 Cl px 6 -0.171638 1 S s
13 0.160191 1 S px 19 0.155403 1 S px
Vector 27 Occ=2.000000D+00 E=-1.741998D-01
MO Center= 7.1D-01, 1.0D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.380741 4 Cl pz 80 0.282798 3 Cl pz
118 0.274507 4 Cl pz 79 -0.248639 3 Cl py
106 -0.231882 4 Cl pz 83 0.199941 3 Cl pz
82 -0.184558 3 Cl py 112 0.175276 4 Cl pz
71 -0.172531 3 Cl pz 78 0.159545 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.291868D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.502163 1 S pz 21 0.345809 1 S pz
15 0.241764 1 S pz 113 0.199675 4 Cl px
78 -0.198631 3 Cl px 12 -0.166617 1 S pz
17 -0.165234 1 S py 116 0.154350 4 Cl px
81 -0.153319 3 Cl px 104 -0.121731 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.910333D-02
MO Center= -5.6D-02, 5.3D-01, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388912 2 C s 47 0.308116 2 C py
43 0.267266 2 C py 49 0.251792 2 C s
22 -0.243045 1 S s 41 0.241859 2 C s
114 -0.227118 4 Cl py 79 -0.195845 3 Cl py
117 -0.188151 4 Cl py 39 0.182639 2 C py
Vector 30 Occ=0.000000D+00 E= 1.291936D-01
MO Center= -2.4D+00, -2.0D+00, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.419885 1 S s 136 -3.868203 5 H s
49 -2.285901 2 C s 23 1.780364 1 S px
24 -0.986849 1 S py 51 0.597725 2 C py
19 -0.554954 1 S px 6 -0.474282 1 S s
135 0.416177 5 H s 25 -0.345426 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612259D-01
MO Center= 1.2D+00, -2.8D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.877308 2 C s 84 -3.625824 3 Cl s
119 -3.565671 4 Cl s 50 2.056936 2 C px
87 -1.726385 3 Cl pz 122 1.415610 4 Cl pz
22 1.330770 1 S s 51 -1.284935 2 C py
23 1.256872 1 S px 85 1.149069 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.632988D-01
MO Center= -1.6D+00, -5.4D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.857272 2 C s 22 -2.924862 1 S s
23 -2.544095 1 S px 136 -1.887471 5 H s
24 -1.683527 1 S py 51 -0.962478 2 C py
50 -0.893387 2 C px 25 -0.531558 1 S pz
119 -0.495179 4 Cl s 84 -0.464999 3 Cl s
Vector 33 Occ=0.000000D+00 E= 1.710086D-01
MO Center= -2.0D+00, 6.0D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.294676 2 C s 22 -6.557016 1 S s
84 -3.195040 3 Cl s 119 -2.527582 4 Cl s
51 -2.496340 2 C py 136 1.285187 5 H s
24 -1.276442 1 S py 50 -1.170395 2 C px
52 -1.009963 2 C pz 19 -0.974498 1 S px
Vector 34 Occ=0.000000D+00 E= 1.714432D-01
MO Center= 7.5D-01, 1.8D-03, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.838925 4 Cl s 84 -2.006147 3 Cl s
87 -1.536432 3 Cl pz 49 -1.400559 2 C s
52 -1.397952 2 C pz 122 -1.392036 4 Cl pz
120 -1.065218 4 Cl px 121 0.881008 4 Cl py
85 0.870258 3 Cl px 22 0.838174 1 S s
Vector 35 Occ=0.000000D+00 E= 1.885206D-01
MO Center= -1.7D+00, -5.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.244589 1 S pz 52 -2.050731 2 C pz
119 1.566256 4 Cl s 84 -1.552634 3 Cl s
21 -0.990651 1 S pz 87 -0.804425 3 Cl pz
24 -0.749764 1 S py 121 0.706918 4 Cl py
51 0.659419 2 C py 85 0.549376 3 Cl px
Vector 36 Occ=0.000000D+00 E= 2.073727D-01
MO Center= -2.3D-01, 4.3D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.229687 2 C s 22 -6.526372 1 S s
84 -4.158562 3 Cl s 119 -4.136071 4 Cl s
136 3.557213 5 H s 51 -3.353072 2 C py
24 3.278416 1 S py 50 1.440007 2 C px
87 -1.187721 3 Cl pz 23 -1.158907 1 S px
Vector 37 Occ=0.000000D+00 E= 2.186634D-01
MO Center= 8.8D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.027714 2 C s 22 -2.835715 1 S s
119 -1.912335 4 Cl s 84 -1.899227 3 Cl s
51 -1.609244 2 C py 23 -1.403277 1 S px
85 1.220557 3 Cl px 120 1.222059 4 Cl px
45 -0.601429 2 C s 50 -0.565102 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303333D-01
MO Center= 6.5D-01, 1.9D-01, 6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.327022 3 Cl py 121 -1.286236 4 Cl py
119 0.702739 4 Cl s 84 -0.679235 3 Cl s
122 -0.652464 4 Cl pz 117 0.643631 4 Cl py
82 -0.606255 3 Cl py 52 -0.430326 2 C pz
118 0.214988 4 Cl pz 51 0.181598 2 C py
Vector 39 Occ=0.000000D+00 E= 2.339591D-01
MO Center= -5.2D-01, -3.8D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.479939 5 H s 22 -3.928433 1 S s
24 2.415680 1 S py 49 -1.471234 2 C s
121 1.127632 4 Cl py 20 -1.049190 1 S py
45 1.041003 2 C s 50 -1.004964 2 C px
87 0.994221 3 Cl pz 25 0.810963 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.484433D-01
MO Center= 5.2D-01, 4.5D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.839733 2 C s 22 -8.427092 1 S s
51 -5.370054 2 C py 119 -5.094569 4 Cl s
84 -4.596163 3 Cl s 136 2.793608 5 H s
23 -1.940789 1 S px 122 1.834286 4 Cl pz
86 1.686739 3 Cl py 87 -1.531247 3 Cl pz
Vector 41 Occ=0.000000D+00 E= 2.500326D-01
MO Center= -5.8D-02, 3.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.640509 2 C pz 84 2.527139 3 Cl s
49 -2.324933 2 C s 122 -1.603648 4 Cl pz
85 -1.538049 3 Cl px 22 1.334939 1 S s
120 1.196387 4 Cl px 119 -0.965511 4 Cl s
25 0.907526 1 S pz 87 -0.751661 3 Cl pz
Vector 42 Occ=0.000000D+00 E= 2.572795D-01
MO Center= 7.3D-01, 5.9D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.385324 2 C pz 84 2.298550 3 Cl s
119 -1.776814 4 Cl s 120 -1.228779 4 Cl px
85 1.191399 3 Cl px 25 -1.153865 1 S pz
121 -0.841916 4 Cl py 81 -0.777439 3 Cl px
116 0.773021 4 Cl px 87 0.760628 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.609682D-01
MO Center= -3.8D-01, 1.0D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.064630 2 C s 119 -5.950098 4 Cl s
84 -5.813640 3 Cl s 50 5.765943 2 C px
51 -2.611273 2 C py 24 1.949067 1 S py
136 1.761205 5 H s 87 -1.167492 3 Cl pz
22 1.080801 1 S s 122 1.023973 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.714522D-01
MO Center= -1.0D+00, -4.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.569360 1 S s 49 -10.791864 2 C s
23 3.384973 1 S px 136 -3.055013 5 H s
50 2.173536 2 C px 6 -1.464872 1 S s
51 1.425978 2 C py 45 0.991204 2 C s
119 0.950783 4 Cl s 20 0.842614 1 S py
Vector 45 Occ=0.000000D+00 E= 2.822249D-01
MO Center= -8.5D-01, 3.6D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.258116 2 C s 22 -3.511794 1 S s
135 2.601770 5 H s 23 -1.943922 1 S px
24 -1.817724 1 S py 136 -1.820437 5 H s
20 1.626244 1 S py 84 -1.627993 3 Cl s
119 -1.211801 4 Cl s 121 -1.031704 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.878837D-01
MO Center= -3.9D-02, 4.7D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.388768 2 C pz 119 -4.044377 4 Cl s
84 3.801880 3 Cl s 51 -1.680462 2 C py
121 -1.576335 4 Cl py 86 1.380794 3 Cl py
25 -1.290739 1 S pz 85 -1.249499 3 Cl px
120 1.242292 4 Cl px 48 -1.036498 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.023524D-01
MO Center= -8.7D-01, 9.8D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.404973 2 C s 84 -5.558630 3 Cl s
119 -5.518778 4 Cl s 50 5.094934 2 C px
24 2.773896 1 S py 51 -2.405097 2 C py
87 -1.751451 3 Cl pz 136 1.656511 5 H s
19 -1.621892 1 S px 122 1.381766 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288183D-01
MO Center= 3.3D-01, 1.5D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.523019 1 S s 84 -5.847996 3 Cl s
119 -5.446628 4 Cl s 50 4.231348 2 C px
23 3.105407 1 S px 87 -1.819711 3 Cl pz
85 1.376317 3 Cl px 120 1.319902 4 Cl px
19 1.262945 1 S px 135 -1.218693 5 H s
Vector 49 Occ=0.000000D+00 E= 3.397526D-01
MO Center= 5.1D-01, 1.5D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.600937 3 Cl s 119 -7.274788 4 Cl s
52 3.538227 2 C pz 87 2.551025 3 Cl pz
122 1.904323 4 Cl pz 121 -1.590234 4 Cl py
120 1.377562 4 Cl px 85 -1.350328 3 Cl px
103 1.025797 4 Cl s 68 -0.961507 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.731171D-01
MO Center= -7.7D-01, 5.8D-01, 1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.694826 2 C s 119 -13.736844 4 Cl s
84 -13.387300 3 Cl s 22 -9.824041 1 S s
51 -8.332221 2 C py 87 -2.983737 3 Cl pz
122 2.778833 4 Cl pz 52 -2.544807 2 C pz
120 2.244814 4 Cl px 85 2.120193 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.789128D-01
MO Center= -1.8D+00, -6.9D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.607351 2 C s 22 -4.732044 1 S s
20 -2.373182 1 S py 119 -2.195478 4 Cl s
84 -2.180373 3 Cl s 51 -1.958355 2 C py
23 -1.946778 1 S px 24 1.917685 1 S py
136 1.291386 5 H s 19 1.233966 1 S px
Vector 52 Occ=0.000000D+00 E= 4.963369D-01
MO Center= -1.8D+00, -1.2D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.538109 1 S pz 25 -1.683293 1 S pz
20 -0.916189 1 S py 18 -0.891882 1 S pz
24 0.612864 1 S py 83 0.480768 3 Cl pz
81 -0.432413 3 Cl px 118 0.427855 4 Cl pz
116 0.367480 4 Cl px 17 0.318208 1 S py
Vector 53 Occ=0.000000D+00 E= 4.983172D-01
MO Center= -1.6D+00, -1.9D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.734907 1 S px 22 2.520349 1 S s
49 2.234284 2 C s 119 -1.752917 4 Cl s
84 -1.647720 3 Cl s 50 1.632707 2 C px
23 -0.993320 1 S px 20 0.987029 1 S py
136 -0.944274 5 H s 24 -0.795052 1 S py
Vector 54 Occ=0.000000D+00 E= 5.607185D-01
MO Center= -9.8D-02, -1.0D-01, -3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.198579 2 C s 119 -3.764221 4 Cl s
51 -1.607799 2 C py 22 -1.259421 1 S s
122 1.200724 4 Cl pz 83 -1.167235 3 Cl pz
120 0.881684 4 Cl px 121 -0.858740 4 Cl py
20 -0.796183 1 S py 48 -0.790034 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.630585D-01
MO Center= -5.4D-01, -4.6D-02, -9.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.486638 2 C s 84 -7.355208 3 Cl s
119 -6.533019 4 Cl s 22 -4.353800 1 S s
51 -4.300465 2 C py 135 -2.443103 5 H s
87 -1.692017 3 Cl pz 20 -1.616099 1 S py
52 -1.608541 2 C pz 50 1.555860 2 C px
Vector 56 Occ=0.000000D+00 E= 5.791897D-01
MO Center= -9.7D-01, -4.6D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.943835 3 Cl s 52 1.725403 2 C pz
119 -1.503219 4 Cl s 49 -0.720557 2 C s
117 -0.556654 4 Cl py 83 0.463890 3 Cl pz
32 -0.444480 1 S d -1 82 0.410040 3 Cl py
22 0.397103 1 S s 51 -0.344251 2 C py
Vector 57 Occ=0.000000D+00 E= 5.890044D-01
MO Center= 6.6D-01, -1.5D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.601942 1 S s 45 -1.401878 2 C s
83 1.200759 3 Cl pz 135 -1.058335 5 H s
118 -0.936774 4 Cl pz 49 -0.786084 2 C s
117 0.773691 4 Cl py 116 -0.750744 4 Cl px
81 -0.742444 3 Cl px 19 0.733037 1 S px
Vector 58 Occ=0.000000D+00 E= 6.074052D-01
MO Center= 4.5D-01, 2.2D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.318425 3 Cl pz 118 1.237113 4 Cl pz
52 1.155191 2 C pz 84 1.103308 3 Cl s
119 -1.004973 4 Cl s 122 -0.676668 4 Cl pz
87 -0.501707 3 Cl pz 117 -0.496669 4 Cl py
86 0.451195 3 Cl py 80 -0.431519 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.245829D-01
MO Center= -9.2D-01, -3.4D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.399705 2 C s 119 -4.113223 4 Cl s
84 -4.056427 3 Cl s 135 -3.911202 5 H s
20 -3.222389 1 S py 51 -2.584381 2 C py
22 -2.114847 1 S s 136 1.951353 5 H s
24 1.691281 1 S py 21 -1.059934 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.417384D-01
MO Center= 3.9D-01, -1.4D-01, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.533663 2 C s 84 -2.534423 3 Cl s
119 -2.529047 4 Cl s 45 1.532170 2 C s
135 -1.440212 5 H s 117 -1.281892 4 Cl py
51 -1.264293 2 C py 83 -1.230218 3 Cl pz
22 0.993817 1 S s 23 0.822422 1 S px
Vector 61 Occ=0.000000D+00 E= 6.471254D-01
MO Center= 1.9D-01, 9.1D-02, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.552506 2 C s 50 2.151565 2 C px
84 -2.093309 3 Cl s 119 -2.033100 4 Cl s
46 -1.538420 2 C px 6 -1.196867 1 S s
51 -0.928668 2 C py 122 0.912405 4 Cl pz
135 0.906616 5 H s 87 -0.884630 3 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.505875D-01
MO Center= 4.7D-01, 7.0D-02, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.229642 2 C s 135 -2.020511 5 H s
22 -1.966424 1 S s 136 1.923509 5 H s
20 -1.616383 1 S py 24 1.282635 1 S py
119 -1.283643 4 Cl s 84 -1.262818 3 Cl s
51 -1.252533 2 C py 81 -1.134815 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.562751D-01
MO Center= 7.9D-01, 2.8D-02, -8.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.485490 4 Cl px 81 1.417529 3 Cl px
120 1.198020 4 Cl px 85 -1.142947 3 Cl px
83 0.635887 3 Cl pz 25 0.628081 1 S pz
113 0.592729 4 Cl px 87 -0.562574 3 Cl pz
78 -0.554854 3 Cl px 117 -0.527014 4 Cl py
Vector 64 Occ=0.000000D+00 E= 6.602001D-01
MO Center= 4.8D-01, 1.4D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.270136 2 C s 22 -3.886493 1 S s
119 -3.015210 4 Cl s 84 -2.985658 3 Cl s
51 -2.724717 2 C py 45 -1.482525 2 C s
135 -1.299053 5 H s 136 1.237680 5 H s
122 1.159691 4 Cl pz 82 -1.081340 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.625060D-01
MO Center= 7.2D-01, -5.2D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.473939 3 Cl py 117 -1.434497 4 Cl py
86 -1.137660 3 Cl py 52 -1.061753 2 C pz
121 1.040159 4 Cl py 48 0.720599 2 C pz
79 -0.656795 3 Cl py 84 -0.648028 3 Cl s
118 -0.651190 4 Cl pz 122 0.599013 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.989465D-01
MO Center= 3.4D-01, 1.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.370416 2 C pz 52 -0.748563 2 C pz
83 0.646187 3 Cl pz 118 0.500771 4 Cl pz
93 0.438917 3 Cl d -2 25 0.430738 1 S pz
47 -0.422218 2 C py 117 -0.374920 4 Cl py
131 0.368877 4 Cl d 1 44 -0.358245 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.065197D-01
MO Center= 2.6D-01, 2.3D-02, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.822132 2 C s 22 -4.226896 1 S s
84 -1.862227 3 Cl s 119 -1.861613 4 Cl s
136 1.846068 5 H s 51 -1.177282 2 C py
20 -0.980367 1 S py 24 0.917927 1 S py
6 0.907595 1 S s 135 -0.788439 5 H s
Vector 68 Occ=0.000000D+00 E= 7.443243D-01
MO Center= 6.4D-01, 5.2D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.605222 3 Cl s 48 0.530418 2 C pz
117 -0.515575 4 Cl py 97 0.486861 3 Cl d 2
129 0.438799 4 Cl d -1 119 -0.408120 4 Cl s
83 0.383458 3 Cl pz 82 0.368719 3 Cl py
21 0.349880 1 S pz 86 -0.299274 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.559831D-01
MO Center= 1.6D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.485157 2 C s 22 3.445537 1 S s
119 -3.083055 4 Cl s 84 -3.000405 3 Cl s
50 1.122377 2 C px 46 1.098636 2 C px
136 -0.999287 5 H s 19 0.986341 1 S px
51 -0.870255 2 C py 6 -0.697764 1 S s
Vector 70 Occ=0.000000D+00 E= 7.703844D-01
MO Center= 2.9D-01, 2.7D-01, -8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.222448 3 Cl s 119 -2.083234 4 Cl s
48 1.750350 2 C pz 118 0.822126 4 Cl pz
83 0.767216 3 Cl pz 81 -0.679729 3 Cl px
116 0.671719 4 Cl px 87 0.610378 3 Cl pz
47 -0.552903 2 C py 44 -0.473909 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.062397D-01
MO Center= -1.0D+00, -4.8D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.488670 2 C s 6 -2.676579 1 S s
84 -2.325571 3 Cl s 119 -2.273185 4 Cl s
22 1.733543 1 S s 50 1.645659 2 C px
46 -1.511689 2 C px 51 -1.370098 2 C py
5 1.065096 1 S s 24 0.712742 1 S py
Vector 72 Occ=0.000000D+00 E= 8.736058D-01
MO Center= -9.0D-02, -2.8D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.866362 1 S pz 84 -0.787561 3 Cl s
83 -0.730180 3 Cl pz 116 0.722407 4 Cl px
81 -0.715936 3 Cl px 25 -0.703777 1 S pz
48 -0.690686 2 C pz 119 0.650938 4 Cl s
85 0.609161 3 Cl px 120 -0.609532 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.803773D-01
MO Center= -7.6D-02, 6.3D-02, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.223263 2 C s 6 -2.721928 1 S s
46 -2.216737 2 C px 119 -1.362834 4 Cl s
84 -1.307526 3 Cl s 22 -1.296039 1 S s
51 -1.134591 2 C py 16 -0.798380 1 S px
19 -0.793302 1 S px 47 -0.754539 2 C py
Vector 74 Occ=0.000000D+00 E= 8.912208D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.666898 2 C s 84 -5.998812 3 Cl s
119 -5.925182 4 Cl s 22 -2.532998 1 S s
51 -2.494366 2 C py 47 -2.086099 2 C py
6 -1.970018 1 S s 87 -1.399833 3 Cl pz
122 1.041613 4 Cl pz 120 0.952468 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.966290D-01
MO Center= 6.0D-01, 1.2D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.752699 4 Cl s 84 -1.476959 3 Cl s
48 -0.885401 2 C pz 116 -0.714607 4 Cl px
81 0.691131 3 Cl px 122 -0.580553 4 Cl pz
117 0.552801 4 Cl py 96 -0.505207 3 Cl d 1
82 -0.493784 3 Cl py 87 -0.462347 3 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.573603D-01
MO Center= -3.3D-01, 4.0D-02, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.114464 3 Cl s 49 2.036650 2 C s
119 -1.959689 4 Cl s 50 1.578464 2 C px
24 1.222864 1 S py 45 1.137667 2 C s
20 -1.080024 1 S py 46 -1.056745 2 C px
134 -1.009112 5 H s 136 0.660007 5 H s
Vector 77 Occ=0.000000D+00 E= 9.658386D-01
MO Center= -1.4D-01, 2.8D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.560121 4 Cl s 52 -1.955017 2 C pz
84 -1.935685 3 Cl s 48 1.866886 2 C pz
103 -1.179560 4 Cl s 68 1.094625 3 Cl s
51 0.745325 2 C py 121 0.680438 4 Cl py
44 -0.629193 2 C pz 21 -0.608679 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.773424D-01
MO Center= -5.1D-01, 5.1D-02, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.575322 2 C s 84 -2.964859 3 Cl s
6 -2.760590 1 S s 119 -2.679385 4 Cl s
22 1.987248 1 S s 46 -1.742552 2 C px
50 1.668074 2 C px 134 1.228064 5 H s
45 1.204408 2 C s 135 -1.148744 5 H s
Vector 79 Occ=0.000000D+00 E= 1.039990D+00
MO Center= -1.5D+00, -7.3D-02, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.618806 2 C s 6 -4.809468 1 S s
119 -3.986809 4 Cl s 84 -3.877468 3 Cl s
22 -3.325773 1 S s 51 -3.075192 2 C py
5 2.057424 1 S s 19 -1.786749 1 S px
52 -0.927948 2 C pz 122 0.823667 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061021D+00
MO Center= -1.1D+00, -7.4D-01, -4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.564799 3 Cl s 52 1.103923 2 C pz
142 1.069354 5 H pz 119 -1.013320 4 Cl s
48 -0.846372 2 C pz 49 -0.763752 2 C s
32 0.557404 1 S d -1 118 0.531385 4 Cl pz
103 0.484576 4 Cl s 68 -0.479029 3 Cl s
Vector 81 Occ=0.000000D+00 E= 1.108359D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.447968 2 C s 119 -4.791838 4 Cl s
84 -4.650923 3 Cl s 51 -2.347788 2 C py
50 1.815737 2 C px 87 -1.204289 3 Cl pz
6 -1.194841 1 S s 46 -1.153355 2 C px
140 -1.073905 5 H px 22 -1.010865 1 S s
Vector 82 Occ=0.000000D+00 E= 1.186735D+00
MO Center= -3.7D-01, 2.2D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.472338 2 C s 22 -6.550412 1 S s
45 -4.883334 2 C s 51 -2.726558 2 C py
6 2.594765 1 S s 23 -2.490572 1 S px
84 -2.305887 3 Cl s 119 -2.309980 4 Cl s
41 1.992252 2 C s 19 1.284830 1 S px
Vector 83 Occ=0.000000D+00 E= 1.263633D+00
MO Center= -6.9D-02, 2.7D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.770646 2 C s 22 -2.647084 1 S s
119 -2.114492 4 Cl s 84 -2.004635 3 Cl s
51 -1.574928 2 C py 47 -1.327745 2 C py
45 -0.807633 2 C s 68 -0.768628 3 Cl s
23 -0.761605 1 S px 62 -0.761897 2 C d 2
Vector 84 Occ=0.000000D+00 E= 1.301069D+00
MO Center= 3.1D-01, 3.5D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.684279 3 Cl s 119 -2.486594 4 Cl s
103 1.776305 4 Cl s 68 -1.749511 3 Cl s
102 -1.495903 4 Cl s 67 1.465816 3 Cl s
52 1.126674 2 C pz 87 0.996012 3 Cl pz
61 -0.818330 2 C d 1 122 0.774287 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.310198D+00
MO Center= -1.1D-01, 2.9D-01, -9.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.984057 4 Cl s 84 0.968939 3 Cl s
67 0.951136 3 Cl s 68 -0.881028 3 Cl s
102 -0.874179 4 Cl s 59 -0.794800 2 C d -1
103 0.793733 4 Cl s 48 0.748829 2 C pz
61 0.541648 2 C d 1 87 0.534951 3 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.317929D+00
MO Center= 1.3D-02, 4.0D-01, -7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.929889 2 C s 60 -0.824906 2 C d 0
62 0.736775 2 C d 2 58 -0.557166 2 C d -2
68 0.552791 3 Cl s 103 0.543104 4 Cl s
45 -0.510371 2 C s 81 -0.492640 3 Cl px
116 -0.470244 4 Cl px 102 -0.450692 4 Cl s
Vector 87 Occ=0.000000D+00 E= 1.444727D+00
MO Center= 5.4D-02, 2.3D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.894713 2 C s 6 -4.000252 1 S s
68 -2.274666 3 Cl s 103 -2.270136 4 Cl s
47 -1.949042 2 C py 16 -1.681583 1 S px
41 -1.641042 2 C s 49 1.507262 2 C s
46 -1.396408 2 C px 102 1.301355 4 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507016D+00
MO Center= -7.2D-01, -2.2D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.006115 2 C s 46 -3.312924 2 C px
17 -2.539097 1 S py 119 -2.322943 4 Cl s
84 -2.226809 3 Cl s 135 -1.926300 5 H s
141 -1.873625 5 H py 134 -1.830338 5 H s
103 1.696641 4 Cl s 20 -1.533790 1 S py
Vector 89 Occ=0.000000D+00 E= 1.528964D+00
MO Center= 1.1D-01, 4.8D-01, -6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.606562 2 C pz 68 3.454043 3 Cl s
103 -3.209983 4 Cl s 61 -1.594199 2 C d 1
84 -1.556691 3 Cl s 52 -1.509224 2 C pz
119 1.469828 4 Cl s 83 1.269282 3 Cl pz
67 -1.178729 3 Cl s 47 -1.122175 2 C py
Vector 90 Occ=0.000000D+00 E= 1.545492D+00
MO Center= -4.8D-01, -3.8D-01, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.900503 2 C s 6 2.992112 1 S s
22 -2.935047 1 S s 103 -2.744024 4 Cl s
46 2.693146 2 C px 68 -2.579036 3 Cl s
45 2.163150 2 C s 135 -2.121808 5 H s
141 -1.791702 5 H py 134 -1.515401 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918085D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.026770 1 S pz 15 -1.717089 1 S pz
21 -1.275765 1 S pz 17 -0.682302 1 S py
48 -0.665940 2 C pz 25 0.661100 1 S pz
14 0.576641 1 S py 20 0.430361 1 S py
12 0.391922 1 S pz 103 0.351575 4 Cl s
Vector 92 Occ=0.000000D+00 E= 1.977765D+00
MO Center= -1.8D+00, -2.9D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.436608 2 C s 17 2.437960 1 S py
6 -2.107445 1 S s 119 -1.955148 4 Cl s
84 -1.943105 3 Cl s 16 -1.852097 1 S px
134 1.555533 5 H s 14 -1.449053 1 S py
20 -1.357334 1 S py 13 1.145473 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121315D+00
MO Center= -1.7D+00, -9.2D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.707523 1 S s 16 2.607194 1 S px
45 -2.391259 2 C s 17 2.260921 1 S py
6 2.072452 1 S s 46 1.557065 2 C px
13 -1.479143 1 S px 49 1.238743 2 C s
14 -1.087266 1 S py 50 -1.066983 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402502D+00
MO Center= -1.6D+00, -1.1D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.670800 1 S d -1 119 -0.597849 4 Cl s
28 0.552777 1 S d 0 29 0.526685 1 S d 1
32 -0.492521 1 S d -1 84 0.473104 3 Cl s
33 -0.429069 1 S d 0 52 0.399696 2 C pz
34 -0.385778 1 S d 1 30 0.307654 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406691D+00
MO Center= -1.5D+00, -7.7D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.985679 2 C s 6 1.087348 1 S s
134 -0.901107 5 H s 84 -0.851361 3 Cl s
119 -0.750961 4 Cl s 27 -0.690795 1 S d -1
28 0.669821 1 S d 0 32 0.665705 1 S d -1
33 -0.623331 1 S d 0 51 -0.589028 2 C py
Vector 96 Occ=0.000000D+00 E= 2.427997D+00
MO Center= -1.2D+00, -9.1D-02, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.759751 1 S d 1 34 -0.596783 1 S d 1
110 -0.510947 4 Cl px 113 0.493240 4 Cl px
75 0.479359 3 Cl px 27 -0.472560 1 S d -1
78 -0.459831 3 Cl px 32 0.382370 1 S d -1
48 -0.329750 2 C pz 116 -0.324252 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470106D+00
MO Center= 7.5D-01, 7.9D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.241943 3 Cl py 76 1.167584 3 Cl py
115 1.128922 4 Cl pz 112 -1.054745 4 Cl pz
82 0.783701 3 Cl py 118 -0.748625 4 Cl pz
114 0.712625 4 Cl py 111 -0.675317 4 Cl py
78 0.609719 3 Cl px 113 -0.596371 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.481614D+00
MO Center= 6.3D-01, 4.9D-02, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.073369 3 Cl py 114 1.077193 4 Cl py
111 -1.012959 4 Cl py 76 -1.007573 3 Cl py
49 0.937697 2 C s 78 0.848361 3 Cl px
113 0.805725 4 Cl px 75 -0.794245 3 Cl px
110 -0.752890 4 Cl px 134 0.656966 5 H s
Vector 99 Occ=0.000000D+00 E= 2.501032D+00
MO Center= -1.1D+00, -9.7D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.828719 1 S d 2 30 0.756531 1 S d 2
45 0.669008 2 C s 16 -0.541158 1 S px
47 -0.513418 2 C py 6 -0.495362 1 S s
26 -0.460992 1 S d -2 134 -0.403778 5 H s
28 -0.372674 1 S d 0 31 0.373382 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.505937D+00
MO Center= 6.0D-01, 4.6D-02, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.294689 4 Cl py 80 -1.166528 3 Cl pz
111 -1.151718 4 Cl py 77 1.027125 3 Cl pz
79 -0.689248 3 Cl py 117 -0.690507 4 Cl py
76 0.619438 3 Cl py 83 0.614658 3 Cl pz
115 -0.554712 4 Cl pz 112 0.480432 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518843D+00
MO Center= 4.5D-01, -1.2D-02, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.996026 2 C s 22 -1.076278 1 S s
78 -1.054000 3 Cl px 113 -1.051584 4 Cl px
75 0.953236 3 Cl px 110 0.951846 4 Cl px
79 0.867027 3 Cl py 76 -0.800153 3 Cl py
84 -0.695277 3 Cl s 119 -0.682878 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.568755D+00
MO Center= 1.3D-02, -5.8D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.411653 2 C s 134 1.328933 5 H s
17 1.057632 1 S py 46 0.907702 2 C px
80 -0.825359 3 Cl pz 115 0.748814 4 Cl pz
77 0.707557 3 Cl pz 45 -0.701734 2 C s
31 0.667372 1 S d -2 112 -0.649772 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.600085D+00
MO Center= 6.8D-01, 4.7D-02, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.968000 3 Cl px 113 0.972431 4 Cl px
119 0.958696 4 Cl s 48 0.935125 2 C pz
52 -0.916234 2 C pz 84 -0.859780 3 Cl s
80 0.782180 3 Cl pz 75 0.762778 3 Cl px
110 -0.765119 4 Cl px 115 0.737814 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.606177D+00
MO Center= 1.3D-01, 5.4D-02, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.412692 2 C s 84 -1.486754 3 Cl s
119 -1.389147 4 Cl s 50 0.966912 2 C px
134 -0.905124 5 H s 46 -0.865847 2 C px
17 -0.847061 1 S py 31 -0.775084 1 S d -2
51 -0.675655 2 C py 45 0.667532 2 C s
Vector 105 Occ=0.000000D+00 E= 2.617736D+00
MO Center= 3.9D-01, -2.0D-02, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.337222 1 S s 49 -1.267888 2 C s
80 -0.652803 3 Cl pz 114 -0.579739 4 Cl py
77 0.547417 3 Cl pz 31 -0.509042 1 S d -2
135 -0.505922 5 H s 111 0.492238 4 Cl py
92 0.461459 3 Cl d 2 45 0.408833 2 C s
Vector 106 Occ=0.000000D+00 E= 2.619855D+00
MO Center= 7.2D-01, 1.2D-01, -4.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.573794 3 Cl d 2 78 0.478744 3 Cl px
113 -0.481013 4 Cl px 127 -0.450070 4 Cl d 2
126 -0.411330 4 Cl d 1 124 0.402182 4 Cl d -1
75 -0.396223 3 Cl px 110 0.396764 4 Cl px
97 -0.387326 3 Cl d 2 91 -0.381566 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.632590D+00
MO Center= 5.6D-01, 1.5D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.856924 2 C pz 78 -0.700367 3 Cl px
113 0.699717 4 Cl px 75 0.547137 3 Cl px
110 -0.546870 4 Cl px 89 0.443920 3 Cl d -1
88 0.420555 3 Cl d -2 124 0.407126 4 Cl d -1
103 -0.392559 4 Cl s 68 0.388149 3 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695708D+00
MO Center= 9.8D-02, 6.6D-02, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.565711 2 C s 45 1.469349 2 C s
17 -1.297526 1 S py 134 -1.201997 5 H s
119 1.101953 4 Cl s 84 1.073855 3 Cl s
46 -0.966993 2 C px 6 -0.936083 1 S s
16 -0.940661 1 S px 31 -0.782285 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.712905D+00
MO Center= 5.9D-01, 9.9D-02, -1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.566727 4 Cl d 2 89 0.506887 3 Cl d -1
48 -0.479533 2 C pz 132 -0.434361 4 Cl d 2
94 -0.401950 3 Cl d -1 119 -0.382340 4 Cl s
84 0.363804 3 Cl s 88 -0.364808 3 Cl d -2
29 0.332822 1 S d 1 92 -0.327967 3 Cl d 2
Vector 110 Occ=0.000000D+00 E= 2.740969D+00
MO Center= 4.3D-01, -2.1D-02, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.489362 2 C s 6 -1.698043 1 S s
22 -1.705834 1 S s 84 -1.274679 3 Cl s
119 -1.279933 4 Cl s 47 -1.076210 2 C py
51 -0.921138 2 C py 45 0.889814 2 C s
16 -0.833130 1 S px 134 0.754529 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753270D+00
MO Center= 6.1D-01, 1.2D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.668617 2 C s 84 -2.394827 3 Cl s
119 -2.391183 4 Cl s 6 -1.381951 1 S s
46 -1.345655 2 C px 51 -1.149870 2 C py
50 1.015234 2 C px 134 0.892593 5 H s
135 -0.800943 5 H s 20 -0.692187 1 S py
Vector 112 Occ=0.000000D+00 E= 2.787864D+00
MO Center= 6.5D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.228850 2 C pz 52 -0.644564 2 C pz
103 -0.636416 4 Cl s 68 0.628361 3 Cl s
125 -0.588115 4 Cl d 0 115 0.531028 4 Cl pz
80 0.488990 3 Cl pz 84 -0.489984 3 Cl s
130 0.481489 4 Cl d 0 91 -0.436390 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.804944D+00
MO Center= 6.3D-01, 1.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.243593 2 C pz 103 -0.847393 4 Cl s
68 0.837885 3 Cl s 83 0.661119 3 Cl pz
119 -0.620380 4 Cl s 90 -0.577867 3 Cl d 0
84 0.553433 3 Cl s 95 0.542071 3 Cl d 0
118 0.511770 4 Cl pz 124 -0.485627 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856040D+00
MO Center= -6.1D-01, -4.6D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.431187 5 H s 6 -2.019511 1 S s
49 1.934210 2 C s 45 1.782386 2 C s
133 -1.151399 5 H s 135 -1.090581 5 H s
84 -1.057206 3 Cl s 119 -1.047239 4 Cl s
47 -0.841784 2 C py 19 -0.759846 1 S px
Vector 115 Occ=0.000000D+00 E= 2.940674D+00
MO Center= -2.3D-01, -2.7D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.637050 2 C s 134 -2.508668 5 H s
45 2.318702 2 C s 17 -1.502820 1 S py
68 -1.369530 3 Cl s 103 -1.333516 4 Cl s
47 -1.220494 2 C py 22 -1.123047 1 S s
141 -0.922416 5 H py 133 0.872342 5 H s
Vector 116 Occ=0.000000D+00 E= 3.183892D+00
MO Center= -1.9D-01, 5.1D-01, -1.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.798934 2 C s 45 3.582145 2 C s
6 -1.658338 1 S s 22 1.628567 1 S s
43 -1.582428 2 C py 16 -1.407431 1 S px
39 1.076332 2 C py 119 1.020124 4 Cl s
84 1.009123 3 Cl s 68 -0.813670 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.366564D+00
MO Center= -7.9D-02, 5.1D-01, -1.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795512 2 C px 68 -1.195005 3 Cl s
103 -1.194958 4 Cl s 38 -1.162541 2 C px
6 1.040938 1 S s 80 -1.020026 3 Cl pz
45 0.956821 2 C s 16 0.859979 1 S px
46 0.821947 2 C px 115 0.801456 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380553D+00
MO Center= 3.1D-02, 5.3D-01, -1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.632503 2 C pz 68 1.567043 3 Cl s
103 -1.544324 4 Cl s 80 1.154044 3 Cl pz
40 -1.100448 2 C pz 61 -1.071096 2 C d 1
48 0.972904 2 C pz 113 0.859014 4 Cl px
78 -0.850076 3 Cl px 115 0.817073 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586006D+00
MO Center= -1.9D-01, 5.3D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.976812 2 C s 57 -1.011048 2 C d 2
45 -0.768891 2 C s 62 0.722944 2 C d 2
84 -0.722911 3 Cl s 119 -0.715931 4 Cl s
22 -0.679349 1 S s 51 -0.528073 2 C py
47 0.431967 2 C py 54 0.420454 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639483D+00
MO Center= -1.7D-01, 6.5D-01, 2.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.856892 2 C d 0 46 0.636647 2 C px
49 -0.617250 2 C s 58 -0.609650 2 C d -2
80 -0.525012 3 Cl pz 68 -0.515162 3 Cl s
60 -0.489819 2 C d 0 84 0.462229 3 Cl s
115 0.460408 4 Cl pz 103 -0.457833 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642150D+00
MO Center= -1.4D-01, 6.6D-01, 3.3D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.894791 2 C pz 103 -0.791883 4 Cl s
68 0.784793 3 Cl s 59 -0.776913 2 C d -1
56 -0.699773 2 C d 1 54 0.690279 2 C d -1
60 -0.500265 2 C d 0 113 0.487298 4 Cl px
78 -0.483958 3 Cl px 55 0.451884 2 C d 0
Vector 122 Occ=0.000000D+00 E= 3.728737D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.680359 2 C px 6 1.556825 1 S s
58 -1.145317 2 C d -2 53 1.023319 2 C d -2
22 -0.835643 1 S s 16 0.748261 1 S px
68 -0.740941 3 Cl s 103 -0.726037 4 Cl s
84 0.686860 3 Cl s 119 0.674754 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739294D+00
MO Center= -1.7D-01, 6.3D-01, 1.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.060800 2 C pz 56 0.800284 2 C d 1
61 -0.701639 2 C d 1 103 -0.674119 4 Cl s
54 0.667687 2 C d -1 59 -0.606263 2 C d -1
68 0.607382 3 Cl s 55 0.406098 2 C d 0
60 -0.359043 2 C d 0 119 0.341348 4 Cl s
Vector 124 Occ=0.000000D+00 E= 3.936723D+00
MO Center= -1.4D+00, -1.4D+00, -6.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.184795 5 H pz 142 -0.782723 5 H pz
84 -0.674470 3 Cl s 119 0.571768 4 Cl s
138 -0.394571 5 H py 52 -0.360428 2 C pz
141 0.259901 5 H py 21 0.228002 1 S pz
118 -0.139530 4 Cl pz 83 -0.135449 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.996905D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.552393 2 C s 6 -1.603419 1 S s
137 1.085067 5 H px 119 -1.018309 4 Cl s
84 -1.011689 3 Cl s 140 -0.827986 5 H px
141 0.738616 5 H py 135 0.691968 5 H s
138 -0.610246 5 H py 51 -0.573389 2 C py
Vector 126 Occ=0.000000D+00 E= 4.086735D+00
MO Center= -1.3D+00, -1.3D+00, -6.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.868557 2 C s 119 -1.834372 4 Cl s
84 -1.802038 3 Cl s 22 -1.297491 1 S s
135 -1.225377 5 H s 51 -1.134020 2 C py
141 -1.136962 5 H py 138 1.062276 5 H py
137 0.587633 5 H px 47 -0.534832 2 C py
Vector 127 Occ=0.000000D+00 E= 8.265098D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015351 1 S s 49 -2.811375 2 C s
3 -2.562052 1 S s 5 -1.885522 1 S s
84 1.070801 3 Cl s 119 1.068969 4 Cl s
6 0.992878 1 S s 51 0.716826 2 C py
2 0.456617 1 S s 134 0.339206 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012334D+01
MO Center= 7.9D-01, 4.2D-01, -1.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.982590 3 Cl s 65 -2.512172 3 Cl s
67 -1.906978 3 Cl s 68 1.609130 3 Cl s
101 -1.099516 4 Cl s 84 -1.030800 3 Cl s
119 1.020921 4 Cl s 100 0.927512 4 Cl s
49 -0.813167 2 C s 102 0.680034 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012436D+01
MO Center= 8.1D-01, -2.6D-01, 9.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.984466 4 Cl s 100 -2.512526 4 Cl s
102 -1.927913 4 Cl s 49 -1.803352 2 C s
103 1.707629 4 Cl s 22 1.434373 1 S s
66 1.104600 3 Cl s 65 -0.928507 3 Cl s
68 0.749485 3 Cl s 45 -0.733199 2 C s
Vector 130 Occ=0.000000D+00 E= 1.769598D+01
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.307036 1 S pz 9 -1.150068 1 S pz
15 -0.908430 1 S pz 18 0.590992 1 S pz
11 -0.437373 1 S py 8 0.384849 1 S py
21 -0.342241 1 S pz 14 0.304002 1 S py
17 -0.198092 1 S py 25 0.182646 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778354D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.407704 2 C s 11 1.080706 1 S py
8 -0.945449 1 S py 10 -0.787612 1 S px
14 -0.784597 1 S py 7 0.688751 1 S px
17 0.686269 1 S py 13 0.571964 1 S px
84 -0.557732 3 Cl s 119 -0.559734 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794150D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.159857 1 S px 7 -1.001990 1 S px
16 0.932172 1 S px 13 -0.919651 1 S px
45 -0.881548 2 C s 11 0.762353 1 S py
6 0.731897 1 S s 17 0.700435 1 S py
22 -0.696672 1 S s 8 -0.658616 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365628D+01
MO Center= -1.9D-01, 6.7D-01, 3.4D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182396 2 C s 36 2.026381 2 C s
49 1.936126 2 C s 45 -0.852011 2 C s
22 -0.807941 1 S s 41 0.585822 2 C s
84 -0.544248 3 Cl s 119 -0.542810 4 Cl s
51 -0.405936 2 C py 23 -0.278325 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612603D+01
MO Center= 8.0D-01, 7.6D-02, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.114549 3 Cl py 70 2.092790 3 Cl py
109 -1.903166 4 Cl pz 106 -1.883396 4 Cl pz
76 -1.484433 3 Cl py 112 1.334022 4 Cl pz
108 -1.291402 4 Cl py 105 -1.278227 4 Cl py
111 0.907920 4 Cl py 72 -0.864065 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619324D+01
MO Center= 8.0D-01, 5.2D-02, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.239356 4 Cl py 105 2.217742 4 Cl py
73 2.202287 3 Cl py 70 2.181001 3 Cl py
111 -1.580379 4 Cl py 76 -1.553743 3 Cl py
49 0.861756 2 C s 107 0.836018 4 Cl px
114 0.836120 4 Cl py 104 0.827878 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621200D+01
MO Center= 8.0D-01, 1.1D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.672781 4 Cl py 105 -1.656929 4 Cl py
72 1.636798 3 Cl px 69 1.621247 3 Cl px
107 -1.586698 4 Cl px 104 -1.571622 4 Cl px
74 1.407236 3 Cl pz 71 1.393805 3 Cl pz
73 1.281627 3 Cl py 70 1.269564 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625124D+01
MO Center= 8.0D-01, 8.5D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.103085 3 Cl px 69 2.083880 3 Cl px
107 2.064646 4 Cl px 104 2.045772 4 Cl px
75 -1.489926 3 Cl px 110 -1.462511 4 Cl px
109 -1.253638 4 Cl pz 106 -1.242429 4 Cl pz
73 -0.919955 3 Cl py 70 -0.911620 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701426D+01
MO Center= 7.9D-01, 8.4D-02, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.842456 3 Cl pz 74 1.845810 3 Cl pz
104 1.676502 4 Cl px 107 1.679708 4 Cl px
69 -1.628621 3 Cl px 72 -1.631712 3 Cl px
106 1.505047 4 Cl pz 109 1.507917 4 Cl pz
77 -1.397822 3 Cl pz 110 -1.268976 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727014D+01
MO Center= 7.8D-01, 1.0D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.297273 3 Cl pz 74 2.296796 3 Cl pz
106 -1.964587 4 Cl pz 109 -1.964264 4 Cl pz
77 -1.761552 3 Cl pz 112 1.505170 4 Cl pz
80 1.194272 3 Cl pz 45 -1.096982 2 C s
105 1.086512 4 Cl py 108 1.086228 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895665D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880620 1 S s 1 -1.538786 1 S s
3 -1.365137 1 S s 4 0.911283 1 S s
49 -0.633229 2 C s 5 -0.415133 1 S s
84 0.248987 3 Cl s 119 0.248732 4 Cl s
6 0.228975 1 S s 51 0.162423 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162244D+02
MO Center= 8.0D-01, 1.1D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.405465 3 Cl s 99 -1.305192 4 Cl s
63 -1.130267 3 Cl s 65 -1.065515 3 Cl s
98 1.049631 4 Cl s 100 0.989462 4 Cl s
66 0.727261 3 Cl s 101 -0.675277 4 Cl s
67 -0.338644 3 Cl s 102 0.313759 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162331D+02
MO Center= 8.0D-01, 4.6D-02, -5.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.405537 4 Cl s 64 1.305270 3 Cl s
98 -1.130282 4 Cl s 100 -1.065975 4 Cl s
63 -1.049648 3 Cl s 65 -0.989966 3 Cl s
101 0.728529 4 Cl s 66 0.676658 3 Cl s
49 -0.443422 2 C s 22 0.361050 1 S s
center of mass
--------------
x = -0.07144428 y = 0.12473820 z = -0.30266271
moments of inertia (a.u.)
------------------
568.660498302755 -46.349219948583 -16.814337300108
-46.349219948583 1011.671803681390 145.799231672706
-16.814337300108 145.799231672706 599.018936457124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.004666 3.473524 3.473524 -6.942383
1 0 1 0 -0.725941 -3.219874 -3.219874 5.713806
1 0 0 1 0.098529 8.897733 8.897733 -17.696936
2 2 0 0 -42.115711 -152.229615 -152.229615 262.343518
2 1 1 0 0.447696 -12.768152 -12.768152 25.983999
2 1 0 1 0.110401 -5.768108 -5.768108 11.646618
2 0 2 0 -38.916325 -40.771556 -40.771556 42.626788
2 0 1 1 1.536552 36.425067 36.425067 -71.313583
2 0 0 2 -42.440886 -143.450718 -143.450718 244.460551
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.329446 -0.276477 -0.410439 -0.000583 0.000220 -0.000031
2 C -0.356978 1.280895 0.067476 0.000311 0.000064 -0.000028
3 Cl 1.479535 0.987577 -2.945040 -0.000109 0.000099 -0.000079
4 Cl 1.529741 -0.688619 2.337086 0.000435 -0.000004 0.000481
5 H -2.687058 -2.630216 -1.199542 -0.000054 -0.000379 -0.000344
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.64 |
----------------------------------------
| WALL | 0.00 | 5.64 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -1357.28683033 5.6D-06 0.00068 0.00039 0.01562 0.03692 737.7
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 1.79370 0.00068
2 Stretch 1 5 1.35695 0.00043
3 Stretch 2 3 1.87347 0.00003
4 Stretch 2 4 1.87763 0.00052
5 Bend 1 2 3 107.26920 -0.00011
6 Bend 1 2 4 107.54511 0.00064
7 Bend 2 1 5 104.20766 0.00024
8 Bend 3 2 4 102.85372 0.00013
9 Torsion 3 2 1 5 54.26024 0.00008
10 Torsion 4 2 1 5 -55.77627 -0.00030
Restricting overall step due to uphill motion. alpha= 0.50
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 737.8
Time prior to 1st pass: 737.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868422290 -1.61D+03 1.55D-04 2.47D-05 739.2
d= 0,ls=0.0,diis 2 -1357.2868477704 -5.54D-06 2.68D-05 1.55D-06 740.5
d= 0,ls=0.0,diis 3 -1357.2868480067 -2.36D-07 1.06D-05 1.66D-06 741.9
d= 0,ls=0.0,diis 4 -1357.2868482377 -2.31D-07 4.68D-06 8.32D-08 743.3
Total DFT energy = -1357.286848237678
One electron energy = -2380.307057968970
Coulomb energy = 862.265223873676
Exchange-Corr. energy = -88.069789632526
Nuclear repulsion energy = 248.824775490142
Numeric. integr. density = 58.000004428498
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024811D+02
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024806D+02
MO Center= 8.1D-01, -3.7D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972703D+01
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045055D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029309 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622949D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616082 3 Cl s 65 0.496329 3 Cl s
64 -0.327290 3 Cl s 63 -0.121980 3 Cl s
67 0.050284 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622460D+00
MO Center= 8.1D-01, -3.7D-01, 1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616083 4 Cl s 100 0.496329 4 Cl s
99 -0.327291 4 Cl s 98 -0.121980 4 Cl s
102 0.050284 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092567D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598030 1 S s 3 0.515968 1 S s
2 -0.320414 1 S s 1 -0.119723 1 S s
5 0.046392 1 S s 49 0.037171 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347316D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060213 3 Cl pz 69 -0.633549 3 Cl px
74 0.287397 3 Cl pz 72 -0.171740 3 Cl px
70 0.088243 3 Cl py 77 0.039579 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346817D+00
MO Center= 8.1D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.804817 4 Cl pz 105 -0.682396 4 Cl py
104 0.647946 4 Cl px 109 0.218168 4 Cl pz
108 -0.184979 4 Cl py 107 0.175643 4 Cl px
112 0.030032 4 Cl pz 111 -0.025490 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341802D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.916850 3 Cl px 71 0.596337 3 Cl pz
70 -0.582188 3 Cl py 72 0.248435 3 Cl px
74 0.161588 3 Cl pz 73 -0.157752 3 Cl py
75 0.033123 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341672D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.090149 3 Cl py 69 0.541000 3 Cl px
73 0.295389 3 Cl py 71 0.232539 3 Cl pz
72 0.146593 3 Cl px 74 0.063007 3 Cl pz
76 0.039389 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341316D+00
MO Center= 8.1D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.911986 4 Cl px 106 -0.830931 4 Cl pz
107 0.247117 4 Cl px 109 -0.225154 4 Cl pz
105 -0.114051 4 Cl py 110 0.032948 4 Cl px
108 -0.030903 4 Cl py 112 -0.030022 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341187D+00
MO Center= 8.1D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.027571 4 Cl py 104 0.532073 4 Cl px
106 0.442916 4 Cl pz 108 0.278431 4 Cl py
107 0.144174 4 Cl px 109 0.120015 4 Cl pz
111 0.037137 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014266D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.641763 1 S py 8 0.343225 1 S py
10 0.216519 1 S px 12 0.208308 1 S pz
7 0.115837 1 S px 9 0.111406 1 S pz
14 0.050839 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011203D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674771 1 S px 7 0.361223 1 S px
11 -0.204106 1 S py 8 -0.109228 1 S py
12 -0.073077 1 S pz 13 0.052550 1 S px
9 -0.039109 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007974D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673767 1 S pz 9 0.360986 1 S pz
11 -0.220783 1 S py 8 -0.118289 1 S py
15 0.050447 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.825001D-01
MO Center= 3.2D-01, 1.7D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.345231 3 Cl s 102 0.339854 4 Cl s
68 0.316514 3 Cl s 103 0.311714 4 Cl s
49 -0.288338 2 C s 41 0.238155 2 C s
66 -0.234793 3 Cl s 101 -0.231183 4 Cl s
5 0.175749 1 S s 22 0.130909 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117782D-01
MO Center= 7.2D-01, 1.1D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -0.443798 4 Cl s 67 0.439135 3 Cl s
103 -0.404308 4 Cl s 68 0.400016 3 Cl s
101 0.297230 4 Cl s 66 -0.294069 3 Cl s
100 0.147789 4 Cl s 65 -0.146213 3 Cl s
99 -0.075067 4 Cl s 64 0.074266 3 Cl s
Vector 19 Occ=2.000000D+00 E=-6.560566D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543787 1 S s 6 0.344425 1 S s
4 -0.311705 1 S s 67 -0.204823 3 Cl s
102 -0.204216 4 Cl s 68 -0.193681 3 Cl s
103 -0.193006 4 Cl s 3 -0.168704 1 S s
66 0.136193 3 Cl s 101 0.135795 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636568D-01
MO Center= -3.3D-01, -1.9D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367835 2 C s 45 0.323897 2 C s
49 -0.229640 2 C s 5 -0.226739 1 S s
68 -0.196714 3 Cl s 103 -0.195863 4 Cl s
6 -0.176666 1 S s 67 -0.177440 3 Cl s
102 -0.176928 4 Cl s 17 0.139368 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266199D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.294708 1 S py 80 -0.184030 3 Cl pz
134 -0.177031 5 H s 42 -0.172856 2 C px
115 0.168935 4 Cl pz 14 0.159854 1 S py
6 0.132269 1 S s 71 0.120103 3 Cl pz
46 -0.117387 2 C px 133 -0.117683 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930509D-01
MO Center= 3.9D-01, 1.7D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.232783 3 Cl px 113 -0.233166 4 Cl px
44 0.204893 2 C pz 80 -0.188837 3 Cl pz
114 0.155622 4 Cl py 48 0.154664 2 C pz
69 -0.148784 3 Cl px 104 0.149129 4 Cl px
18 0.137498 1 S pz 40 0.123988 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.657367D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293230 2 C s 16 0.269018 1 S px
6 -0.225843 1 S s 114 -0.222426 4 Cl py
79 -0.191531 3 Cl py 5 -0.160018 1 S s
22 -0.156156 1 S s 13 0.144154 1 S px
105 0.139796 4 Cl py 117 -0.131440 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.326805D-01
MO Center= 2.8D-01, 5.9D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.263952 3 Cl py 115 0.252806 4 Cl pz
49 -0.214996 2 C s 82 0.169245 3 Cl py
6 -0.166104 1 S s 70 -0.164029 3 Cl py
78 -0.162717 3 Cl px 113 -0.160996 4 Cl px
106 -0.159319 4 Cl pz 118 0.159285 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027690D-01
MO Center= 5.7D-01, 3.8D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.345299 4 Cl py 79 -0.305431 3 Cl py
117 0.234248 4 Cl py 82 -0.214685 3 Cl py
105 -0.211142 4 Cl py 70 0.188006 3 Cl py
80 -0.162270 3 Cl pz 111 0.158827 4 Cl py
113 0.156710 4 Cl px 78 -0.154944 3 Cl px
Vector 26 Occ=2.000000D+00 E=-1.818143D-01
MO Center= -1.7D-01, 5.0D-02, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308637 1 S px 78 0.303889 3 Cl px
113 0.303286 4 Cl px 81 0.216100 3 Cl px
116 0.215384 4 Cl px 69 -0.187279 3 Cl px
104 -0.186914 4 Cl px 6 -0.171601 1 S s
13 0.160169 1 S px 19 0.155347 1 S px
Vector 27 Occ=2.000000D+00 E=-1.741087D-01
MO Center= 7.1D-01, 1.0D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.380145 4 Cl pz 80 0.283003 3 Cl pz
118 0.274138 4 Cl pz 79 -0.249959 3 Cl py
106 -0.231488 4 Cl pz 83 0.200114 3 Cl pz
82 -0.185564 3 Cl py 112 0.174979 4 Cl pz
71 -0.172669 3 Cl pz 78 0.159197 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.290975D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.502591 1 S pz 21 0.346319 1 S pz
15 0.241940 1 S pz 113 0.199906 4 Cl px
78 -0.198891 3 Cl px 12 -0.166743 1 S pz
17 -0.163763 1 S py 116 0.154495 4 Cl px
81 -0.153669 3 Cl px 104 -0.121858 4 Cl px
Vector 29 Occ=2.000000D+00 E=-7.911825D-02
MO Center= -5.6D-02, 5.3D-01, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388832 2 C s 47 0.307972 2 C py
43 0.267210 2 C py 49 0.255024 2 C s
22 -0.243940 1 S s 41 0.241819 2 C s
114 -0.226942 4 Cl py 79 -0.195694 3 Cl py
117 -0.188076 4 Cl py 39 0.182597 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292245D-01
MO Center= -2.4D+00, -2.0D+00, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.428130 1 S s 136 -3.870337 5 H s
49 -2.293841 2 C s 23 1.786275 1 S px
24 -0.986265 1 S py 51 0.600004 2 C py
19 -0.556779 1 S px 6 -0.475432 1 S s
135 0.416495 5 H s 25 -0.338148 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612625D-01
MO Center= 1.2D+00, -3.0D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.827074 2 C s 84 -3.625345 3 Cl s
119 -3.582987 4 Cl s 50 2.067894 2 C px
87 -1.718351 3 Cl pz 122 1.418477 4 Cl pz
22 1.355139 1 S s 23 1.298625 1 S px
51 -1.283958 2 C py 120 1.158696 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.633505D-01
MO Center= -1.6D+00, -5.2D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.984383 2 C s 22 -2.911261 1 S s
23 -2.521732 1 S px 136 -1.884247 5 H s
24 -1.677486 1 S py 51 -0.987936 2 C py
50 -0.859262 2 C px 119 -0.558331 4 Cl s
84 -0.539349 3 Cl s 25 -0.527231 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.709685D-01
MO Center= -2.1D+00, 6.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.395759 2 C s 22 -6.617765 1 S s
84 -3.034813 3 Cl s 119 -2.757741 4 Cl s
51 -2.562443 2 C py 136 1.309219 5 H s
24 -1.295103 1 S py 50 -1.173932 2 C px
19 -0.981681 1 S px 52 -0.902457 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714528D-01
MO Center= 8.0D-01, -5.5D-02, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.620722 4 Cl s 84 -2.263298 3 Cl s
87 -1.580860 3 Cl pz 52 -1.470481 2 C pz
122 -1.362326 4 Cl pz 120 -1.023250 4 Cl px
85 0.925330 3 Cl px 121 0.889804 4 Cl py
51 0.628303 2 C py 25 -0.621278 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.885523D-01
MO Center= -1.7D+00, -5.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.248202 1 S pz 52 -2.050746 2 C pz
84 -1.557779 3 Cl s 119 1.562958 4 Cl s
21 -0.991835 1 S pz 87 -0.805675 3 Cl pz
24 -0.740210 1 S py 121 0.711151 4 Cl py
51 0.658931 2 C py 120 -0.551681 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.073369D-01
MO Center= -2.4D-01, 4.3D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.326585 2 C s 22 -6.561841 1 S s
84 -4.187030 3 Cl s 119 -4.171021 4 Cl s
136 3.561536 5 H s 51 -3.379714 2 C py
24 3.285195 1 S py 50 1.441234 2 C px
87 -1.192696 3 Cl pz 23 -1.175973 1 S px
Vector 37 Occ=0.000000D+00 E= 2.186793D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.004516 2 C s 22 -2.811750 1 S s
84 -1.895521 3 Cl s 119 -1.903369 4 Cl s
51 -1.601350 2 C py 23 -1.397827 1 S px
85 1.222353 3 Cl px 120 1.222495 4 Cl px
45 -0.602750 2 C s 50 -0.566849 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303461D-01
MO Center= 6.5D-01, 2.1D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.350541 3 Cl py 121 -1.259503 4 Cl py
119 0.698063 4 Cl s 84 -0.690530 3 Cl s
122 -0.653049 4 Cl pz 117 0.630691 4 Cl py
82 -0.615884 3 Cl py 52 -0.438662 2 C pz
118 0.217756 4 Cl pz 83 -0.170010 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.340278D-01
MO Center= -5.3D-01, -3.9D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.485640 5 H s 22 -3.926632 1 S s
24 2.417609 1 S py 49 -1.506949 2 C s
121 1.152214 4 Cl py 20 -1.052153 1 S py
45 1.044924 2 C s 50 -1.009006 2 C px
87 0.996666 3 Cl pz 25 0.795538 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485229D-01
MO Center= 5.3D-01, 4.2D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.976162 2 C s 22 -8.500747 1 S s
51 -5.379664 2 C py 119 -5.054521 4 Cl s
84 -4.757936 3 Cl s 136 2.845747 5 H s
23 -1.955113 1 S px 122 1.928282 4 Cl pz
86 1.644181 3 Cl py 52 -1.495284 2 C pz
Vector 41 Occ=0.000000D+00 E= 2.500375D-01
MO Center= -6.8D-02, 3.3D-01, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.557030 2 C pz 84 2.225422 3 Cl s
122 -1.487882 4 Cl pz 85 -1.480307 3 Cl px
49 -1.381407 2 C s 119 -1.299709 4 Cl s
120 1.271873 4 Cl px 25 0.947109 1 S pz
87 -0.845233 3 Cl pz 22 0.799045 1 S s
Vector 42 Occ=0.000000D+00 E= 2.573009D-01
MO Center= 7.3D-01, 6.0D-01, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.363647 2 C pz 84 2.179768 3 Cl s
119 -1.902058 4 Cl s 120 -1.221141 4 Cl px
85 1.201525 3 Cl px 25 -1.142426 1 S pz
121 -0.852183 4 Cl py 81 -0.775884 3 Cl px
116 0.774297 4 Cl px 87 0.736378 3 Cl pz
Vector 43 Occ=0.000000D+00 E= 2.609880D-01
MO Center= -3.6D-01, 1.0D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.955783 2 C s 119 -5.894563 4 Cl s
84 -5.838600 3 Cl s 50 5.785801 2 C px
51 -2.570198 2 C py 24 1.941492 1 S py
136 1.733253 5 H s 22 1.183229 1 S s
87 -1.168917 3 Cl pz 122 1.010807 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.715830D-01
MO Center= -1.0D+00, -4.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.593946 1 S s 49 -10.907830 2 C s
23 3.405066 1 S px 136 -3.060157 5 H s
50 2.128665 2 C px 6 -1.466031 1 S s
51 1.430859 2 C py 45 0.998142 2 C s
119 0.963482 4 Cl s 84 0.839650 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.822038D-01
MO Center= -8.6D-01, 3.5D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.154890 2 C s 22 -3.496406 1 S s
135 2.616670 5 H s 23 -1.937794 1 S px
136 -1.840187 5 H s 24 -1.826421 1 S py
20 1.640424 1 S py 84 -1.489022 3 Cl s
119 -1.242564 4 Cl s 121 -1.051648 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879268D-01
MO Center= -3.7D-02, 4.7D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.380001 2 C pz 119 -3.991563 4 Cl s
84 3.844444 3 Cl s 51 -1.700045 2 C py
121 -1.556603 4 Cl py 86 1.395552 3 Cl py
25 -1.282599 1 S pz 85 -1.247240 3 Cl px
120 1.242236 4 Cl px 48 -1.034231 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024051D-01
MO Center= -8.7D-01, 9.7D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.444333 2 C s 84 -5.560805 3 Cl s
119 -5.529609 4 Cl s 50 5.089234 2 C px
24 2.767098 1 S py 51 -2.410334 2 C py
87 -1.754486 3 Cl pz 136 1.647366 5 H s
19 -1.624624 1 S px 122 1.380509 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288303D-01
MO Center= 3.3D-01, 1.4D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.498954 1 S s 84 -5.801578 3 Cl s
119 -5.581367 4 Cl s 50 4.236261 2 C px
23 3.098987 1 S px 87 -1.798034 3 Cl pz
85 1.365989 3 Cl px 120 1.343978 4 Cl px
19 1.264073 1 S px 122 1.225458 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.397683D-01
MO Center= 5.1D-01, 1.6D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.542218 3 Cl s 119 -7.344781 4 Cl s
52 3.504790 2 C pz 87 2.541773 3 Cl pz
122 1.917600 4 Cl pz 121 -1.595926 4 Cl py
120 1.376837 4 Cl px 85 -1.351638 3 Cl px
103 1.011544 4 Cl s 51 -0.984288 2 C py
Vector 50 Occ=0.000000D+00 E= 3.733231D-01
MO Center= -7.7D-01, 5.9D-01, 1.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.789233 2 C s 119 -13.678486 4 Cl s
84 -13.492001 3 Cl s 22 -9.881897 1 S s
51 -8.342533 2 C py 87 -3.009463 3 Cl pz
122 2.758778 4 Cl pz 52 -2.611567 2 C pz
120 2.222994 4 Cl px 85 2.139308 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788718D-01
MO Center= -1.8D+00, -6.9D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.686896 2 C s 22 -4.756934 1 S s
20 -2.378762 1 S py 84 -2.211996 3 Cl s
119 -2.219632 4 Cl s 51 -1.974194 2 C py
23 -1.956350 1 S px 24 1.920427 1 S py
136 1.293057 5 H s 19 1.237681 1 S px
Vector 52 Occ=0.000000D+00 E= 4.963116D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.552280 1 S pz 25 -1.693692 1 S pz
18 -0.896007 1 S pz 20 -0.878560 1 S py
24 0.585727 1 S py 83 0.473196 3 Cl pz
118 0.438554 4 Cl pz 81 -0.419253 3 Cl px
116 0.383639 4 Cl px 17 0.306181 1 S py
Vector 53 Occ=0.000000D+00 E= 4.984541D-01
MO Center= -1.6D+00, -1.9D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.734179 1 S px 22 2.518081 1 S s
49 2.266804 2 C s 119 -1.743112 4 Cl s
84 -1.686543 3 Cl s 50 1.639265 2 C px
20 1.010996 1 S py 23 -0.992651 1 S px
136 -0.945453 5 H s 24 -0.809812 1 S py
Vector 54 Occ=0.000000D+00 E= 5.609122D-01
MO Center= -7.5D-02, -1.2D-01, -3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.927057 2 C s 119 -3.274539 4 Cl s
51 -1.293173 2 C py 83 -1.161162 3 Cl pz
122 1.133330 4 Cl pz 22 -0.962112 1 S s
120 0.823735 4 Cl px 121 -0.813711 4 Cl py
48 -0.801753 2 C pz 87 0.785036 3 Cl pz
Vector 55 Occ=0.000000D+00 E= 5.626187D-01
MO Center= -5.6D-01, -2.7D-02, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.830870 2 C s 84 -7.401982 3 Cl s
119 -6.743981 4 Cl s 22 -4.459055 1 S s
51 -4.398727 2 C py 135 -2.480659 5 H s
20 -1.665563 1 S py 87 -1.638087 3 Cl pz
52 -1.605766 2 C pz 50 1.584683 2 C px
Vector 56 Occ=0.000000D+00 E= 5.792194D-01
MO Center= -9.7D-01, -4.6D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.851786 3 Cl s 52 1.700092 2 C pz
119 -1.598376 4 Cl s 117 -0.570142 4 Cl py
32 -0.447881 1 S d -1 83 0.443770 3 Cl pz
51 -0.424135 2 C py 82 0.420605 3 Cl py
49 -0.417910 2 C s 85 -0.309405 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890427D-01
MO Center= 6.6D-01, -1.5D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.600677 1 S s 45 -1.404089 2 C s
83 1.199181 3 Cl pz 135 -1.069906 5 H s
118 -0.934632 4 Cl pz 117 0.767466 4 Cl py
116 -0.749703 4 Cl px 19 0.736655 1 S px
81 -0.738357 3 Cl px 49 -0.719169 2 C s
Vector 58 Occ=0.000000D+00 E= 6.073289D-01
MO Center= 4.5D-01, 2.2D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.315109 3 Cl pz 118 1.244690 4 Cl pz
52 1.145186 2 C pz 84 1.072409 3 Cl s
119 -1.025912 4 Cl s 122 -0.676263 4 Cl pz
87 -0.506974 3 Cl pz 117 -0.493699 4 Cl py
86 0.449539 3 Cl py 80 -0.431237 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.246759D-01
MO Center= -9.2D-01, -3.3D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.440098 2 C s 119 -4.109381 4 Cl s
84 -4.079027 3 Cl s 135 -3.902370 5 H s
20 -3.221622 1 S py 51 -2.588915 2 C py
22 -2.136974 1 S s 136 1.951035 5 H s
24 1.693079 1 S py 21 -1.047169 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.418822D-01
MO Center= 3.8D-01, -1.5D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.611429 2 C s 84 -2.571809 3 Cl s
119 -2.567186 4 Cl s 45 1.542407 2 C s
135 -1.464695 5 H s 51 -1.283135 2 C py
117 -1.286153 4 Cl py 83 -1.228541 3 Cl pz
22 0.987587 1 S s 23 0.826962 1 S px
Vector 61 Occ=0.000000D+00 E= 6.471937D-01
MO Center= 2.0D-01, 9.9D-02, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.636787 2 C s 50 2.155542 2 C px
84 -2.117148 3 Cl s 119 -2.082561 4 Cl s
46 -1.546884 2 C px 6 -1.197498 1 S s
51 -0.964168 2 C py 122 0.916574 4 Cl pz
87 -0.877934 3 Cl pz 135 0.859866 5 H s
Vector 62 Occ=0.000000D+00 E= 6.506043D-01
MO Center= 4.7D-01, 4.8D-02, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.259299 2 C s 135 -2.063878 5 H s
22 -1.974143 1 S s 136 1.930312 5 H s
20 -1.636115 1 S py 119 -1.286651 4 Cl s
24 1.276862 1 S py 84 -1.273233 3 Cl s
51 -1.261958 2 C py 81 -1.110648 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.562891D-01
MO Center= 7.9D-01, 3.7D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.472817 4 Cl px 81 1.433420 3 Cl px
120 1.187004 4 Cl px 85 -1.157343 3 Cl px
83 0.650127 3 Cl pz 25 0.623354 1 S pz
113 0.585755 4 Cl px 87 -0.567567 3 Cl pz
78 -0.563426 3 Cl px 117 -0.515716 4 Cl py
Vector 64 Occ=0.000000D+00 E= 6.601615D-01
MO Center= 4.8D-01, 1.4D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.277184 2 C s 22 -3.879505 1 S s
119 -3.020737 4 Cl s 84 -2.995575 3 Cl s
51 -2.725374 2 C py 45 -1.480232 2 C s
135 -1.298042 5 H s 136 1.237884 5 H s
122 1.161970 4 Cl pz 82 -1.078986 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.625404D-01
MO Center= 7.2D-01, -4.8D-02, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.480773 3 Cl py 117 -1.429381 4 Cl py
86 -1.142587 3 Cl py 52 -1.062134 2 C pz
121 1.039076 4 Cl py 48 0.720224 2 C pz
79 -0.660098 3 Cl py 118 -0.649224 4 Cl pz
84 -0.640804 3 Cl s 122 0.595456 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.990501D-01
MO Center= 3.4D-01, 1.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.369105 2 C pz 52 -0.741754 2 C pz
83 0.644378 3 Cl pz 118 0.500549 4 Cl pz
93 0.440067 3 Cl d -2 25 0.428714 1 S pz
47 -0.428632 2 C py 117 -0.379940 4 Cl py
131 0.369807 4 Cl d 1 44 -0.357110 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.064593D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.794535 2 C s 22 -4.232069 1 S s
84 -1.847752 3 Cl s 119 -1.847433 4 Cl s
136 1.846951 5 H s 51 -1.172251 2 C py
20 -0.976305 1 S py 24 0.917388 1 S py
6 0.909845 1 S s 135 -0.780365 5 H s
Vector 68 Occ=0.000000D+00 E= 7.444213D-01
MO Center= 6.4D-01, 5.3D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.575581 3 Cl s 48 0.535599 2 C pz
117 -0.517821 4 Cl py 97 0.487619 3 Cl d 2
119 -0.455875 4 Cl s 129 0.437590 4 Cl d -1
83 0.383858 3 Cl pz 82 0.367950 3 Cl py
21 0.347581 1 S pz 86 -0.297718 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.560778D-01
MO Center= 1.6D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.473064 2 C s 22 3.454483 1 S s
119 -3.062802 4 Cl s 84 -3.018684 3 Cl s
50 1.122899 2 C px 46 1.100779 2 C px
136 -1.002430 5 H s 19 0.986711 1 S px
51 -0.866315 2 C py 6 -0.700148 1 S s
Vector 70 Occ=0.000000D+00 E= 7.705269D-01
MO Center= 2.9D-01, 2.7D-01, -9.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.195031 3 Cl s 119 -2.117954 4 Cl s
48 1.750942 2 C pz 118 0.827763 4 Cl pz
83 0.761072 3 Cl pz 81 -0.676715 3 Cl px
116 0.676274 4 Cl px 87 0.605781 3 Cl pz
47 -0.556642 2 C py 44 -0.473648 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.064483D-01
MO Center= -1.0D+00, -4.6D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.463958 2 C s 6 -2.675182 1 S s
84 -2.307375 3 Cl s 119 -2.273393 4 Cl s
22 1.736125 1 S s 50 1.644590 2 C px
46 -1.513627 2 C px 51 -1.368064 2 C py
5 1.064502 1 S s 24 0.714984 1 S py
Vector 72 Occ=0.000000D+00 E= 8.739393D-01
MO Center= -9.2D-02, -2.1D-02, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.873281 1 S pz 84 -0.760479 3 Cl s
83 -0.744394 3 Cl pz 81 -0.718579 3 Cl px
116 0.718640 4 Cl px 25 -0.705777 1 S pz
48 -0.685829 2 C pz 119 0.683892 4 Cl s
85 0.610101 3 Cl px 120 -0.609250 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.805379D-01
MO Center= -7.8D-02, 5.5D-02, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.199420 2 C s 6 -2.731851 1 S s
46 -2.225434 2 C px 119 -1.350520 4 Cl s
84 -1.322407 3 Cl s 22 -1.272141 1 S s
51 -1.136036 2 C py 16 -0.799747 1 S px
19 -0.793671 1 S px 47 -0.742290 2 C py
Vector 74 Occ=0.000000D+00 E= 8.912683D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.765979 2 C s 84 -6.020800 3 Cl s
119 -5.982976 4 Cl s 22 -2.552136 1 S s
51 -2.522633 2 C py 47 -2.095231 2 C py
6 -1.993972 1 S s 87 -1.401791 3 Cl pz
122 1.053077 4 Cl pz 120 0.952038 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.967898D-01
MO Center= 6.0D-01, 1.2D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.673564 4 Cl s 84 1.541953 3 Cl s
48 0.889046 2 C pz 116 0.711184 4 Cl px
81 -0.698478 3 Cl px 122 0.568331 4 Cl pz
117 -0.552357 4 Cl py 96 0.507983 3 Cl d 1
82 0.489285 3 Cl py 87 0.478615 3 Cl pz
Vector 76 Occ=0.000000D+00 E= 9.575750D-01
MO Center= -3.2D-01, 4.0D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.103706 3 Cl s 49 2.091745 2 C s
119 -2.032686 4 Cl s 50 1.593691 2 C px
24 1.230347 1 S py 45 1.143136 2 C s
20 -1.088689 1 S py 46 -1.074132 2 C px
134 -1.001979 5 H s 136 0.660330 5 H s
Vector 77 Occ=0.000000D+00 E= 9.657835D-01
MO Center= -1.4D-01, 2.9D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.427054 4 Cl s 84 -2.081751 3 Cl s
52 -1.973426 2 C pz 48 1.863542 2 C pz
103 -1.162291 4 Cl s 68 1.117691 3 Cl s
51 0.700894 2 C py 121 0.666266 4 Cl py
44 -0.631795 2 C pz 21 -0.618185 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.775742D-01
MO Center= -5.2D-01, 4.2D-02, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.552572 2 C s 84 -2.899002 3 Cl s
6 -2.760405 1 S s 119 -2.724517 4 Cl s
22 1.993401 1 S s 46 -1.735076 2 C px
50 1.661338 2 C px 134 1.236991 5 H s
45 1.203706 2 C s 135 -1.152569 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040179D+00
MO Center= -1.5D+00, -7.2D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.708409 2 C s 6 -4.822564 1 S s
119 -3.996158 4 Cl s 84 -3.938352 3 Cl s
22 -3.347856 1 S s 51 -3.088968 2 C py
5 2.058651 1 S s 19 -1.789244 1 S px
52 -0.958745 2 C pz 122 0.829654 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061389D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.449858 3 Cl s 119 -1.143257 4 Cl s
52 1.080376 2 C pz 142 1.075678 5 H pz
48 -0.850798 2 C pz 32 0.556214 1 S d -1
118 0.536882 4 Cl pz 68 -0.484210 3 Cl s
103 0.485204 4 Cl s 49 -0.420333 2 C s
Vector 81 Occ=0.000000D+00 E= 1.108602D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.459024 2 C s 119 -4.746170 4 Cl s
84 -4.667808 3 Cl s 51 -2.345729 2 C py
50 1.802642 2 C px 87 -1.210091 3 Cl pz
6 -1.161455 1 S s 46 -1.145409 2 C px
140 -1.074477 5 H px 22 -1.051861 1 S s
Vector 82 Occ=0.000000D+00 E= 1.186876D+00
MO Center= -3.6D-01, 2.3D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.488640 2 C s 22 -6.569968 1 S s
45 -4.887811 2 C s 51 -2.728713 2 C py
6 2.599094 1 S s 23 -2.494268 1 S px
84 -2.305737 3 Cl s 119 -2.304274 4 Cl s
41 1.994550 2 C s 19 1.282554 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264211D+00
MO Center= -7.2D-02, 2.7D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.793904 2 C s 22 -2.643019 1 S s
119 -2.102492 4 Cl s 84 -2.047655 3 Cl s
51 -1.575326 2 C py 47 -1.332838 2 C py
45 -0.803282 2 C s 62 -0.765394 2 C d 2
23 -0.758199 1 S px 68 -0.748498 3 Cl s
Vector 84 Occ=0.000000D+00 E= 1.301010D+00
MO Center= 3.0D-01, 3.6D-01, -5.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.623801 3 Cl s 119 -2.515133 4 Cl s
103 1.756297 4 Cl s 68 -1.742317 3 Cl s
102 -1.474925 4 Cl s 67 1.458765 3 Cl s
52 1.111368 2 C pz 87 0.977192 3 Cl pz
61 -0.830063 2 C d 1 122 0.775563 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.310650D+00
MO Center= -9.7D-02, 2.9D-01, -9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.015343 3 Cl s 119 -1.014682 4 Cl s
67 0.957759 3 Cl s 102 -0.915048 4 Cl s
68 -0.890326 3 Cl s 103 0.842184 4 Cl s
59 -0.786065 2 C d -1 48 0.743994 2 C pz
87 0.550362 3 Cl pz 61 0.536508 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318055D+00
MO Center= 1.4D-02, 4.0D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.889101 2 C s 60 -0.814559 2 C d 0
62 0.746347 2 C d 2 58 -0.563814 2 C d -2
68 0.553843 3 Cl s 103 0.544156 4 Cl s
45 -0.493453 2 C s 81 -0.489703 3 Cl px
116 -0.475700 4 Cl px 102 -0.448325 4 Cl s
Vector 87 Occ=0.000000D+00 E= 1.444879D+00
MO Center= 5.7D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.899327 2 C s 6 -3.999696 1 S s
68 -2.284672 3 Cl s 103 -2.279612 4 Cl s
47 -1.957799 2 C py 16 -1.682822 1 S px
41 -1.641608 2 C s 49 1.569551 2 C s
46 -1.393329 2 C px 67 1.299117 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507308D+00
MO Center= -7.1D-01, -2.2D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.996412 2 C s 46 -3.322331 2 C px
17 -2.543229 1 S py 119 -2.300885 4 Cl s
84 -2.249374 3 Cl s 135 -1.922325 5 H s
141 -1.873310 5 H py 134 -1.830655 5 H s
103 1.665151 4 Cl s 68 1.575530 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529110D+00
MO Center= 1.1D-01, 4.8D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.605096 2 C pz 68 3.406125 3 Cl s
103 -3.263310 4 Cl s 61 -1.585142 2 C d 1
84 -1.535916 3 Cl s 52 -1.508465 2 C pz
119 1.490312 4 Cl s 83 1.249441 3 Cl pz
67 -1.161355 3 Cl s 47 -1.136999 2 C py
Vector 90 Occ=0.000000D+00 E= 1.545671D+00
MO Center= -4.9D-01, -3.8D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.909948 2 C s 6 2.997896 1 S s
22 -2.938871 1 S s 103 -2.706656 4 Cl s
46 2.688526 2 C px 68 -2.607985 3 Cl s
45 2.162366 2 C s 135 -2.126715 5 H s
141 -1.800602 5 H py 134 -1.524560 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918155D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.031375 1 S pz 15 -1.720423 1 S pz
21 -1.278554 1 S pz 17 -0.670694 1 S py
48 -0.667234 2 C pz 25 0.662006 1 S pz
14 0.567228 1 S py 20 0.422689 1 S py
12 0.392658 1 S pz 68 -0.349780 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.977919D+00
MO Center= -1.8D+00, -2.8D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.491165 2 C s 17 2.447740 1 S py
6 -2.111084 1 S s 84 -1.966853 3 Cl s
119 -1.972817 4 Cl s 16 -1.853613 1 S px
134 1.560288 5 H s 14 -1.453833 1 S py
20 -1.363496 1 S py 13 1.144870 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121202D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.706334 1 S s 16 2.609237 1 S px
45 -2.395850 2 C s 17 2.259770 1 S py
6 2.079226 1 S s 46 1.557712 2 C px
13 -1.480171 1 S px 49 1.217078 2 C s
14 -1.086420 1 S py 50 -1.069190 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402607D+00
MO Center= -1.6D+00, -1.0D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.705008 1 S d -1 119 -0.576044 4 Cl s
29 0.528480 1 S d 1 28 0.521890 1 S d 0
32 -0.524286 1 S d -1 84 0.498071 3 Cl s
52 0.407810 2 C pz 33 -0.401270 1 S d 0
34 -0.388507 1 S d 1 30 0.292071 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406631D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.018278 2 C s 6 1.085146 1 S s
134 -0.902555 5 H s 84 -0.845370 3 Cl s
119 -0.784054 4 Cl s 28 0.695388 1 S d 0
27 -0.657940 1 S d -1 33 -0.643686 1 S d 0
32 0.639112 1 S d -1 51 -0.602576 2 C py
Vector 96 Occ=0.000000D+00 E= 2.428147D+00
MO Center= -1.2D+00, -8.9D-02, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.763877 1 S d 1 34 -0.600236 1 S d 1
110 -0.502134 4 Cl px 75 0.484698 3 Cl px
113 0.483147 4 Cl px 27 -0.470303 1 S d -1
78 -0.464814 3 Cl px 32 0.380686 1 S d -1
48 -0.332766 2 C pz 116 -0.317770 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470166D+00
MO Center= 7.5D-01, 7.7D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.242273 3 Cl py 76 1.167950 3 Cl py
115 1.130725 4 Cl pz 112 -1.056525 4 Cl pz
82 0.784358 3 Cl py 118 -0.749346 4 Cl pz
114 0.717295 4 Cl py 111 -0.679474 4 Cl py
78 0.607048 3 Cl px 113 -0.594772 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.481832D+00
MO Center= 6.4D-01, 4.3D-02, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.087472 4 Cl py 79 1.065998 3 Cl py
111 -1.021900 4 Cl py 76 -1.000500 3 Cl py
49 0.963059 2 C s 78 0.839810 3 Cl px
113 0.817595 4 Cl px 75 -0.785341 3 Cl px
110 -0.763816 4 Cl px 117 -0.653913 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501020D+00
MO Center= -1.1D+00, -1.0D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.833762 1 S d 2 30 0.761818 1 S d 2
45 0.666516 2 C s 16 -0.541370 1 S px
47 -0.515663 2 C py 6 -0.493457 1 S s
26 -0.467656 1 S d -2 49 -0.405221 2 C s
134 -0.407211 5 H s 31 0.380736 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506007D+00
MO Center= 6.0D-01, 5.2D-02, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.280086 4 Cl py 80 1.174603 3 Cl pz
111 1.138612 4 Cl py 77 -1.034668 3 Cl pz
79 0.697848 3 Cl py 117 0.683651 4 Cl py
76 -0.627230 3 Cl py 83 -0.620664 3 Cl pz
115 0.556327 4 Cl pz 112 -0.482649 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518860D+00
MO Center= 4.6D-01, -1.0D-02, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.003801 2 C s 22 -1.077218 1 S s
78 -1.053496 3 Cl px 113 -1.050684 4 Cl px
75 0.953400 3 Cl px 110 0.951138 4 Cl px
79 0.870942 3 Cl py 76 -0.803713 3 Cl py
84 -0.698710 3 Cl s 119 -0.691214 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.568924D+00
MO Center= 7.8D-03, -6.0D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.416462 2 C s 134 1.336435 5 H s
17 1.066218 1 S py 46 0.911736 2 C px
80 -0.822047 3 Cl pz 115 0.750894 4 Cl pz
45 -0.709390 2 C s 77 0.704753 3 Cl pz
31 0.672390 1 S d -2 112 -0.651391 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599978D+00
MO Center= 6.8D-01, 4.0D-02, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.972476 3 Cl px 113 0.977029 4 Cl px
48 0.938742 2 C pz 119 0.942420 4 Cl s
52 -0.919494 2 C pz 84 -0.877672 3 Cl s
80 0.786357 3 Cl pz 75 0.766310 3 Cl px
110 -0.768867 4 Cl px 115 0.735932 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605949D+00
MO Center= 1.3D-01, 5.5D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.418557 2 C s 84 -1.468801 3 Cl s
119 -1.405870 4 Cl s 50 0.964851 2 C px
134 -0.906947 5 H s 46 -0.865301 2 C px
17 -0.846652 1 S py 31 -0.775924 1 S d -2
51 -0.683337 2 C py 45 0.665315 2 C s
Vector 105 Occ=0.000000D+00 E= 2.617918D+00
MO Center= 3.9D-01, -2.0D-02, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.334731 1 S s 49 -1.253045 2 C s
80 -0.655944 3 Cl pz 114 -0.579559 4 Cl py
77 0.550114 3 Cl pz 31 -0.512376 1 S d -2
135 -0.507841 5 H s 111 0.491869 4 Cl py
92 0.454625 3 Cl d 2 45 0.410836 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620019D+00
MO Center= 7.2D-01, 1.3D-01, -8.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.580982 3 Cl d 2 78 0.482520 3 Cl px
113 -0.483809 4 Cl px 127 -0.443771 4 Cl d 2
126 -0.407567 4 Cl d 1 75 -0.398989 3 Cl px
110 0.399112 4 Cl px 124 0.396946 4 Cl d -1
97 -0.392134 3 Cl d 2 91 -0.386186 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.632649D+00
MO Center= 5.6D-01, 1.4D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.851173 2 C pz 78 -0.693167 3 Cl px
113 0.694412 4 Cl px 75 0.541367 3 Cl px
110 -0.542406 4 Cl px 89 0.442165 3 Cl d -1
88 0.419642 3 Cl d -2 124 0.411208 4 Cl d -1
68 0.386650 3 Cl s 103 -0.388202 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695764D+00
MO Center= 9.8D-02, 7.1D-02, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.543275 2 C s 45 1.471899 2 C s
17 -1.296483 1 S py 134 -1.196701 5 H s
119 1.084252 4 Cl s 84 1.069771 3 Cl s
46 -0.971874 2 C px 6 -0.942447 1 S s
16 -0.941330 1 S px 31 -0.784735 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713247D+00
MO Center= 5.9D-01, 9.3D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.566889 4 Cl d 2 89 0.503788 3 Cl d -1
48 -0.481939 2 C pz 132 -0.434497 4 Cl d 2
94 -0.398981 3 Cl d -1 119 -0.384112 4 Cl s
84 0.365134 3 Cl s 88 -0.357611 3 Cl d -2
29 0.335719 1 S d 1 126 -0.332549 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740820D+00
MO Center= 4.2D-01, -1.8D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.528833 2 C s 6 -1.716910 1 S s
22 -1.713368 1 S s 84 -1.293551 3 Cl s
119 -1.294736 4 Cl s 47 -1.085168 2 C py
51 -0.929874 2 C py 45 0.903296 2 C s
16 -0.844119 1 S px 134 0.759868 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753197D+00
MO Center= 6.1D-01, 1.1D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.655556 2 C s 84 -2.392575 3 Cl s
119 -2.388130 4 Cl s 6 -1.368115 1 S s
46 -1.338391 2 C px 51 -1.147848 2 C py
50 1.014768 2 C px 134 0.895562 5 H s
135 -0.799250 5 H s 20 -0.690201 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788209D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.236445 2 C pz 52 -0.640488 2 C pz
103 -0.639145 4 Cl s 68 0.633949 3 Cl s
125 -0.587789 4 Cl d 0 115 0.528910 4 Cl pz
80 0.489339 3 Cl pz 130 0.481869 4 Cl d 0
84 -0.469243 3 Cl s 91 -0.439012 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805293D+00
MO Center= 6.3D-01, 1.8D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.236844 2 C pz 103 -0.843203 4 Cl s
68 0.836815 3 Cl s 83 0.663251 3 Cl pz
119 -0.610044 4 Cl s 90 -0.579331 3 Cl d 0
84 0.570392 3 Cl s 95 0.543139 3 Cl d 0
118 0.510828 4 Cl pz 124 -0.487605 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856287D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.423392 5 H s 6 -2.018588 1 S s
49 1.947073 2 C s 45 1.789100 2 C s
133 -1.147892 5 H s 135 -1.089620 5 H s
84 -1.062975 3 Cl s 119 -1.056530 4 Cl s
47 -0.840529 2 C py 19 -0.758803 1 S px
Vector 115 Occ=0.000000D+00 E= 2.941442D+00
MO Center= -2.3D-01, -2.9D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.664011 2 C s 134 -2.518616 5 H s
45 2.320725 2 C s 17 -1.508044 1 S py
68 -1.366787 3 Cl s 103 -1.343731 4 Cl s
47 -1.225392 2 C py 22 -1.137948 1 S s
141 -0.926690 5 H py 133 0.875011 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184343D+00
MO Center= -1.9D-01, 5.2D-01, -1.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.834440 2 C s 45 3.582005 2 C s
6 -1.659361 1 S s 22 1.641088 1 S s
43 -1.583822 2 C py 16 -1.406743 1 S px
39 1.076707 2 C py 84 1.024165 3 Cl s
119 1.028944 4 Cl s 68 -0.812130 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.366805D+00
MO Center= -8.0D-02, 5.1D-01, -1.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795644 2 C px 103 -1.203626 4 Cl s
68 -1.189174 3 Cl s 38 -1.162354 2 C px
6 1.041752 1 S s 80 -1.015371 3 Cl pz
45 0.958440 2 C s 16 0.859672 1 S px
46 0.822720 2 C px 115 0.804843 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380550D+00
MO Center= 3.0D-02, 5.3D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.631657 2 C pz 68 1.569821 3 Cl s
103 -1.543654 4 Cl s 80 1.155828 3 Cl pz
40 -1.099668 2 C pz 61 -1.071085 2 C d 1
48 0.972792 2 C pz 113 0.857188 4 Cl px
78 -0.851731 3 Cl px 115 0.814402 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586331D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.955121 2 C s 57 -1.012688 2 C d 2
45 -0.770358 2 C s 62 0.725255 2 C d 2
84 -0.713843 3 Cl s 119 -0.709437 4 Cl s
22 -0.672827 1 S s 51 -0.523969 2 C py
47 0.435240 2 C py 54 0.417870 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639410D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.869427 2 C d 0 46 0.634856 2 C px
49 -0.617561 2 C s 58 -0.607070 2 C d -2
80 -0.514243 3 Cl pz 60 -0.503303 2 C d 0
68 -0.495755 3 Cl s 103 -0.483658 4 Cl s
115 0.473267 4 Cl pz 84 0.452294 3 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642199D+00
MO Center= -1.4D-01, 6.6D-01, 2.9D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.895972 2 C pz 68 0.795330 3 Cl s
59 -0.783174 2 C d -1 103 -0.784408 4 Cl s
54 0.699892 2 C d -1 56 -0.699012 2 C d 1
60 -0.486223 2 C d 0 113 0.488139 4 Cl px
78 -0.485056 3 Cl px 80 0.450765 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.728908D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.683092 2 C px 6 1.556527 1 S s
58 -1.150051 2 C d -2 53 1.028450 2 C d -2
22 -0.835401 1 S s 16 0.749050 1 S px
68 -0.740002 3 Cl s 103 -0.728524 4 Cl s
84 0.690940 3 Cl s 119 0.682238 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739551D+00
MO Center= -1.7D-01, 6.3D-01, 1.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.061676 2 C pz 56 0.802327 2 C d 1
61 -0.704328 2 C d 1 54 0.666858 2 C d -1
103 -0.662598 4 Cl s 68 0.619588 3 Cl s
59 -0.604362 2 C d -1 55 0.412490 2 C d 0
60 -0.367480 2 C d 0 47 -0.337969 2 C py
Vector 124 Occ=0.000000D+00 E= 3.936910D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.186492 5 H pz 142 -0.783979 5 H pz
84 -0.654574 3 Cl s 119 0.595324 4 Cl s
138 -0.389424 5 H py 52 -0.356444 2 C pz
141 0.256927 5 H py 21 0.229292 1 S pz
118 -0.142904 4 Cl pz 83 -0.133806 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997284D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.557261 2 C s 6 -1.606679 1 S s
137 1.085708 5 H px 84 -1.011727 3 Cl s
119 -1.014651 4 Cl s 140 -0.829469 5 H px
141 0.738585 5 H py 135 0.693771 5 H s
138 -0.609676 5 H py 51 -0.574109 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087309D+00
MO Center= -1.3D+00, -1.3D+00, -6.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.871177 2 C s 119 -1.825599 4 Cl s
84 -1.808697 3 Cl s 22 -1.302584 1 S s
135 -1.224463 5 H s 141 -1.140290 5 H py
51 -1.132896 2 C py 138 1.064413 5 H py
137 0.586350 5 H px 47 -0.541285 2 C py
Vector 127 Occ=0.000000D+00 E= 8.265710D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015617 1 S s 49 -2.818590 2 C s
3 -2.562130 1 S s 5 -1.886119 1 S s
84 1.073162 3 Cl s 119 1.071639 4 Cl s
6 0.991794 1 S s 51 0.718768 2 C py
2 0.456618 1 S s 134 0.340147 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012364D+01
MO Center= 7.9D-01, 3.2D-01, -9.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.781299 3 Cl s 65 -2.342876 3 Cl s
67 -1.773831 3 Cl s 101 -1.538223 4 Cl s
68 1.477368 3 Cl s 100 1.296818 4 Cl s
84 -1.085909 3 Cl s 119 1.082765 4 Cl s
102 0.963740 4 Cl s 103 -0.729461 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012449D+01
MO Center= 8.0D-01, -1.6D-01, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.783919 4 Cl s 100 -2.343380 4 Cl s
49 -1.922705 2 C s 102 -1.803102 4 Cl s
103 1.617027 4 Cl s 66 1.542996 3 Cl s
22 1.520181 1 S s 65 -1.297755 3 Cl s
67 -1.016715 3 Cl s 68 0.984771 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769604D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.309285 1 S pz 9 -1.152048 1 S pz
15 -0.910006 1 S pz 18 0.592119 1 S pz
11 -0.430726 1 S py 8 0.379000 1 S py
21 -0.342879 1 S pz 14 0.299377 1 S py
17 -0.194965 1 S py 25 0.182909 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778401D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.420543 2 C s 11 1.084063 1 S py
8 -0.948358 1 S py 10 -0.786445 1 S px
14 -0.787153 1 S py 7 0.687712 1 S px
17 0.689071 1 S py 13 0.571201 1 S px
84 -0.563014 3 Cl s 119 -0.563847 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794139D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.160724 1 S px 7 -1.002751 1 S px
16 0.932786 1 S px 13 -0.920280 1 S px
45 -0.882765 2 C s 11 0.761438 1 S py
6 0.734010 1 S s 17 0.699623 1 S py
22 -0.695060 1 S s 8 -0.657833 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365655D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182408 2 C s 36 2.026381 2 C s
49 1.937900 2 C s 45 -0.852071 2 C s
22 -0.808477 1 S s 41 0.585900 2 C s
84 -0.544916 3 Cl s 119 -0.543851 4 Cl s
51 -0.406568 2 C py 23 -0.278212 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612633D+01
MO Center= 8.0D-01, 7.7D-02, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.124955 3 Cl py 70 2.103090 3 Cl py
109 -1.901889 4 Cl pz 106 -1.882137 4 Cl pz
76 -1.491745 3 Cl py 112 1.333130 4 Cl pz
108 -1.285132 4 Cl py 105 -1.272029 4 Cl py
111 0.903565 4 Cl py 72 -0.856085 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619434D+01
MO Center= 8.0D-01, 6.0D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.212516 3 Cl py 108 2.214943 4 Cl py
70 2.191150 3 Cl py 105 2.193589 4 Cl py
76 -1.561078 3 Cl py 111 -1.563302 4 Cl py
49 0.881083 2 C s 79 0.824590 3 Cl py
114 0.827352 4 Cl py 107 0.813867 4 Cl px
Vector 136 Occ=0.000000D+00 E= 2.621232D+01
MO Center= 8.0D-01, 9.6D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.704353 4 Cl py 105 -1.688206 4 Cl py
72 1.636302 3 Cl px 69 1.620760 3 Cl px
107 -1.595906 4 Cl px 104 -1.580747 4 Cl px
74 1.406399 3 Cl pz 71 1.392974 3 Cl pz
73 1.237089 3 Cl py 70 1.225450 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625131D+01
MO Center= 8.0D-01, 8.3D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.094985 3 Cl px 69 2.075852 3 Cl px
107 2.068800 4 Cl px 104 2.049892 4 Cl px
75 -1.484161 3 Cl px 110 -1.465486 4 Cl px
109 -1.256994 4 Cl pz 106 -1.245757 4 Cl pz
73 -0.931640 3 Cl py 70 -0.923199 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701498D+01
MO Center= 7.8D-01, 8.7D-02, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.850742 3 Cl pz 74 1.854111 3 Cl pz
104 1.670840 4 Cl px 107 1.674018 4 Cl px
69 -1.632007 3 Cl px 72 -1.635097 3 Cl px
106 1.496135 4 Cl pz 109 1.498976 4 Cl pz
77 -1.404058 3 Cl pz 110 -1.264827 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727202D+01
MO Center= 7.8D-01, 9.7D-02, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.288334 3 Cl pz 74 2.287825 3 Cl pz
106 -1.969459 4 Cl pz 109 -1.969094 4 Cl pz
77 -1.754885 3 Cl pz 112 1.509205 4 Cl pz
80 1.190084 3 Cl pz 45 -1.100103 2 C s
105 1.094735 4 Cl py 108 1.094426 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895673D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880628 1 S s 1 -1.538787 1 S s
3 -1.365181 1 S s 4 0.911368 1 S s
49 -0.634792 2 C s 5 -0.415275 1 S s
84 0.249568 3 Cl s 119 0.249304 4 Cl s
6 0.228772 1 S s 51 0.162837 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162246D+02
MO Center= 7.9D-01, 9.7D-02, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.384280 3 Cl s 99 -1.327642 4 Cl s
63 -1.113229 3 Cl s 98 1.067684 4 Cl s
65 -1.049454 3 Cl s 100 1.006494 4 Cl s
66 0.716291 3 Cl s 101 -0.686923 4 Cl s
67 -0.333407 3 Cl s 102 0.319335 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162334D+02
MO Center= 8.0D-01, 6.0D-02, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.384353 4 Cl s 64 1.327720 3 Cl s
98 -1.113245 4 Cl s 63 -1.067701 3 Cl s
100 -1.049924 4 Cl s 65 -1.006994 3 Cl s
101 0.717587 4 Cl s 66 0.688293 3 Cl s
49 -0.448169 2 C s 22 0.362606 1 S s
center of mass
--------------
x = -0.07269544 y = 0.12453966 z = -0.30511416
moments of inertia (a.u.)
------------------
568.143924469757 -46.270216418740 -15.992688611353
-46.270216418740 1010.105178881739 146.416689277538
-15.992688611353 146.416689277538 598.937788147055
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.005812 3.507830 3.507830 -7.009847
1 0 1 0 -0.727263 -3.215321 -3.215321 5.703380
1 0 0 1 0.104918 8.967691 8.967691 -17.830465
2 2 0 0 -42.110827 -152.087788 -152.087788 262.064749
2 1 1 0 0.445076 -12.742159 -12.742159 25.929394
2 1 0 1 0.118625 -5.573902 -5.573902 11.266429
2 0 2 0 -38.916538 -40.888549 -40.888549 42.860560
2 0 1 1 1.535108 36.587441 36.587441 -71.639774
2 0 0 2 -42.443093 -143.244948 -143.244948 244.046804
Line search:
step= 0.50 grad=-1.7D-05 hess=-3.8D-05 energy= -1357.286848 mode=negative
new step= 1.00 predicted energy= -1357.286885
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 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76153348 -0.14490725 -0.21974057
2 C 6.0000 -0.18976909 0.67915754 0.03461735
3 Cl 17.0000 0.78481652 0.52576052 -1.55865255
4 Cl 17.0000 0.80312766 -0.36998488 1.23082513
5 H 1.0000 -1.41690337 -1.39215944 -0.62502356
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.9323426628
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.0770284733 5.6927158273 -17.9641790135
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 743.6
Time prior to 1st pass: 743.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868561380 -1.61D+03 1.36D-04 2.49D-05 745.0
d= 0,ls=0.0,diis 2 -1357.2868617546 -5.62D-06 2.60D-05 1.67D-06 746.4
d= 0,ls=0.0,diis 3 -1357.2868619685 -2.14D-07 1.07D-05 2.00D-06 747.8
d= 0,ls=0.0,diis 4 -1357.2868622591 -2.91D-07 5.03D-06 7.23D-08 749.2
Total DFT energy = -1357.286862259077
One electron energy = -2380.523030352182
Coulomb energy = 862.374357013780
Exchange-Corr. energy = -88.070531583448
Nuclear repulsion energy = 248.932342662773
Numeric. integr. density = 58.000004106731
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024810D+02
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024807D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972694D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045041D+01
MO Center= -1.9D-01, 6.8D-01, 3.4D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029369 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622799D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.616027 3 Cl s 65 0.496284 3 Cl s
64 -0.327261 3 Cl s 63 -0.121969 3 Cl s
67 0.050279 3 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622554D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.616028 4 Cl s 100 0.496284 4 Cl s
99 -0.327261 4 Cl s 98 -0.121969 4 Cl s
102 0.050284 4 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092492D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598029 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046398 1 S s 49 0.037246 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347164D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059783 3 Cl pz 69 -0.634312 3 Cl px
74 0.287281 3 Cl pz 72 -0.171947 3 Cl px
70 0.087883 3 Cl py 77 0.039562 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346914D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.803377 4 Cl pz 105 -0.685685 4 Cl py
104 0.646251 4 Cl px 109 0.217777 4 Cl pz
108 -0.185870 4 Cl py 107 0.175183 4 Cl px
112 0.029978 4 Cl pz 111 -0.025613 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341652D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917474 3 Cl px 71 0.597256 3 Cl pz
70 -0.580258 3 Cl py 72 0.248604 3 Cl px
74 0.161837 3 Cl pz 73 -0.157229 3 Cl py
75 0.033146 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341522D+00
MO Center= 7.8D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091205 3 Cl py 69 0.539038 3 Cl px
73 0.295675 3 Cl py 71 0.232132 3 Cl pz
72 0.146061 3 Cl px 74 0.062897 3 Cl pz
76 0.039428 3 Cl py
Vector 12 Occ=2.000000D+00 E=-7.341408D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.910300 4 Cl px 106 -0.832333 4 Cl pz
107 0.246660 4 Cl px 109 -0.225534 4 Cl pz
105 -0.117244 4 Cl py 110 0.032887 4 Cl px
108 -0.031768 4 Cl py 112 -0.030073 4 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.341280D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.025014 4 Cl py 104 0.536996 4 Cl px
106 0.442897 4 Cl pz 108 0.277738 4 Cl py
107 0.145508 4 Cl px 109 0.120010 4 Cl pz
111 0.037045 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014190D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642640 1 S py 8 0.343693 1 S py
10 0.216101 1 S px 12 0.206029 1 S pz
7 0.115613 1 S px 9 0.110187 1 S pz
14 0.050907 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011129D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674914 1 S px 7 0.361299 1 S px
11 -0.204367 1 S py 8 -0.109368 1 S py
12 -0.070982 1 S pz 13 0.052564 1 S px
9 -0.037987 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007899D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674692 1 S pz 9 0.361481 1 S pz
11 -0.217971 1 S py 8 -0.116783 1 S py
15 0.050517 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.826714D-01
MO Center= 3.2D-01, 1.7D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.343623 3 Cl s 102 0.341067 4 Cl s
68 0.315134 3 Cl s 103 0.312825 4 Cl s
49 -0.289985 2 C s 41 0.238231 2 C s
66 -0.233728 3 Cl s 101 -0.232009 4 Cl s
5 0.175991 1 S s 22 0.131396 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117725D-01
MO Center= 7.1D-01, 1.1D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.440465 3 Cl s 102 -0.442429 4 Cl s
68 0.401254 3 Cl s 103 -0.403080 4 Cl s
66 -0.294977 3 Cl s 101 0.296314 4 Cl s
65 -0.146668 3 Cl s 100 0.147336 4 Cl s
64 0.074497 3 Cl s 99 -0.074837 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.560988D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543604 1 S s 6 0.344222 1 S s
4 -0.311616 1 S s 67 -0.204574 3 Cl s
102 -0.204906 4 Cl s 68 -0.193435 3 Cl s
103 -0.193713 4 Cl s 3 -0.168653 1 S s
66 0.136034 3 Cl s 101 0.136259 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636351D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367745 2 C s 45 0.323811 2 C s
49 -0.230943 2 C s 5 -0.226745 1 S s
68 -0.196559 3 Cl s 103 -0.196045 4 Cl s
6 -0.176568 1 S s 67 -0.177390 3 Cl s
102 -0.177032 4 Cl s 17 0.139521 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266719D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295098 1 S py 80 -0.183189 3 Cl pz
134 -0.176971 5 H s 42 -0.172743 2 C px
115 0.169445 4 Cl pz 14 0.160101 1 S py
6 0.132466 1 S s 71 0.119564 3 Cl pz
46 -0.117362 2 C px 133 -0.117712 5 H s
Vector 22 Occ=2.000000D+00 E=-2.931011D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233497 4 Cl px 78 0.232299 3 Cl px
44 0.204801 2 C pz 80 -0.189850 3 Cl pz
114 0.155618 4 Cl py 48 0.154645 2 C pz
104 0.149330 4 Cl px 69 -0.148509 3 Cl px
18 0.137803 1 S pz 40 0.123915 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658407D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293914 2 C s 16 0.269129 1 S px
6 -0.226153 1 S s 114 -0.223626 4 Cl py
79 -0.189966 3 Cl py 5 -0.160226 1 S s
22 -0.156633 1 S s 13 0.144260 1 S px
105 0.140547 4 Cl py 117 -0.132144 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.327118D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264748 3 Cl py 115 0.253898 4 Cl pz
49 -0.216447 2 C s 82 0.169723 3 Cl py
6 -0.165881 1 S s 70 -0.164535 3 Cl py
78 -0.162468 3 Cl px 106 -0.160009 4 Cl pz
113 -0.160677 4 Cl px 118 0.159907 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027894D-01
MO Center= 5.6D-01, 3.9D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344741 4 Cl py 79 -0.304840 3 Cl py
117 0.233881 4 Cl py 82 -0.214276 3 Cl py
105 -0.210778 4 Cl py 70 0.187662 3 Cl py
80 -0.163477 3 Cl pz 111 0.158544 4 Cl py
78 -0.156296 3 Cl px 113 0.155817 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817881D-01
MO Center= -1.7D-01, 4.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308582 1 S px 78 0.303438 3 Cl px
113 0.303944 4 Cl px 81 0.215712 3 Cl px
116 0.215949 4 Cl px 69 -0.186988 3 Cl px
104 -0.187324 4 Cl px 6 -0.171616 1 S s
13 0.160186 1 S px 19 0.155326 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740206D-01
MO Center= 7.1D-01, 1.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379589 4 Cl pz 80 0.283186 3 Cl pz
118 0.273813 4 Cl pz 79 -0.251185 3 Cl py
106 -0.231119 4 Cl pz 83 0.200333 3 Cl pz
82 -0.186538 3 Cl py 112 0.174705 4 Cl pz
71 -0.172795 3 Cl pz 78 0.158746 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.290010D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503069 1 S pz 21 0.346748 1 S pz
15 0.242144 1 S pz 78 -0.199153 3 Cl px
113 0.200024 4 Cl px 12 -0.166884 1 S pz
17 -0.162256 1 S py 81 -0.153978 3 Cl px
116 0.154585 4 Cl px 69 0.121357 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.912784D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388681 2 C s 47 0.307825 2 C py
43 0.267181 2 C py 49 0.258193 2 C s
22 -0.244695 1 S s 41 0.241767 2 C s
114 -0.226708 4 Cl py 79 -0.195495 3 Cl py
117 -0.187983 4 Cl py 39 0.182563 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292842D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.434810 1 S s 136 -3.873086 5 H s
49 -2.300638 2 C s 23 1.791280 1 S px
24 -0.987068 1 S py 51 0.602446 2 C py
19 -0.558321 1 S px 6 -0.476266 1 S s
135 0.416702 5 H s 25 -0.330983 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612971D-01
MO Center= 1.2D+00, -3.1D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.798161 2 C s 84 -3.624314 3 Cl s
119 -3.600703 4 Cl s 50 2.074563 2 C px
87 -1.710731 3 Cl pz 122 1.421793 4 Cl pz
22 1.369690 1 S s 23 1.328400 1 S px
51 -1.285760 2 C py 120 1.162607 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634186D-01
MO Center= -1.6D+00, -5.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.107345 2 C s 22 -2.918991 1 S s
23 -2.506169 1 S px 136 -1.878010 5 H s
24 -1.675724 1 S py 51 -1.013700 2 C py
50 -0.836300 2 C px 119 -0.612200 4 Cl s
84 -0.604038 3 Cl s 25 -0.523438 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.709215D-01
MO Center= -2.1D+00, 6.9D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.427338 2 C s 22 -6.638599 1 S s
84 -2.910806 3 Cl s 119 -2.913413 4 Cl s
51 -2.601145 2 C py 136 1.328174 5 H s
24 -1.298740 1 S py 50 -1.170726 2 C px
19 -0.983314 1 S px 52 -0.824675 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714607D-01
MO Center= 8.0D-01, -8.9D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.442623 3 Cl s 119 -2.451961 4 Cl s
87 1.608047 3 Cl pz 52 1.517170 2 C pz
122 1.334671 4 Cl pz 120 0.987847 4 Cl px
85 -0.962878 3 Cl px 121 -0.892706 4 Cl py
25 0.646591 1 S pz 51 -0.484496 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885941D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.252089 1 S pz 52 -2.050521 2 C pz
84 -1.563846 3 Cl s 119 1.556485 4 Cl s
21 -0.993227 1 S pz 87 -0.806582 3 Cl pz
24 -0.729477 1 S py 121 0.715001 4 Cl py
51 0.656118 2 C py 120 -0.551412 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072939D-01
MO Center= -2.5D-01, 4.3D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.417639 2 C s 22 -6.595831 1 S s
84 -4.212784 3 Cl s 119 -4.202172 4 Cl s
136 3.564413 5 H s 51 -3.404180 2 C py
24 3.290855 1 S py 50 1.440383 2 C px
23 -1.192372 1 S px 87 -1.197170 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186976D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.978296 2 C s 22 -2.786835 1 S s
84 -1.891492 3 Cl s 119 -1.892953 4 Cl s
51 -1.592490 2 C py 23 -1.391951 1 S px
85 1.223950 3 Cl px 120 1.223175 4 Cl px
45 -0.603811 2 C s 50 -0.569051 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303583D-01
MO Center= 6.4D-01, 2.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.373998 3 Cl py 121 -1.231693 4 Cl py
84 -0.699641 3 Cl s 119 0.694455 4 Cl s
122 -0.652347 4 Cl pz 82 -0.625704 3 Cl py
117 0.617267 4 Cl py 52 -0.446624 2 C pz
118 0.219805 4 Cl pz 87 0.182689 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.340972D-01
MO Center= -5.3D-01, -4.0D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.490744 5 H s 22 -3.922107 1 S s
24 2.419711 1 S py 49 -1.544466 2 C s
121 1.175722 4 Cl py 20 -1.054648 1 S py
45 1.049003 2 C s 50 -1.010947 2 C px
87 0.998467 3 Cl pz 25 0.779818 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485853D-01
MO Center= 5.4D-01, 3.8D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.056787 2 C s 22 -8.546606 1 S s
51 -5.362839 2 C py 119 -4.979985 4 Cl s
84 -4.912921 3 Cl s 136 2.886252 5 H s
122 2.025370 4 Cl pz 23 -1.963005 1 S px
52 -1.668016 2 C pz 86 1.588410 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500467D-01
MO Center= -7.5D-02, 3.7D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.452119 2 C pz 84 1.875898 3 Cl s
119 -1.672927 4 Cl s 85 -1.409648 3 Cl px
120 1.351270 4 Cl px 122 -1.350938 4 Cl pz
25 0.986768 1 S pz 87 -0.946918 3 Cl pz
86 0.826433 3 Cl py 21 -0.748026 1 S pz
Vector 42 Occ=0.000000D+00 E= 2.573110D-01
MO Center= 7.3D-01, 6.0D-01, 7.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.339581 2 C pz 84 2.063814 3 Cl s
119 -2.019941 4 Cl s 85 1.212254 3 Cl px
120 -1.214845 4 Cl px 25 -1.132288 1 S pz
121 -0.861519 4 Cl py 81 -0.774214 3 Cl px
116 0.775463 4 Cl px 51 -0.727922 2 C py
Vector 43 Occ=0.000000D+00 E= 2.610018D-01
MO Center= -3.5D-01, 1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.847326 2 C s 84 -5.863920 3 Cl s
119 -5.841683 4 Cl s 50 5.808617 2 C px
51 -2.528439 2 C py 24 1.933483 1 S py
136 1.702281 5 H s 22 1.290002 1 S s
87 -1.170656 3 Cl pz 122 0.998729 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717220D-01
MO Center= -1.0D+00, -4.3D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.616048 1 S s 49 -11.022004 2 C s
23 3.424978 1 S px 136 -3.064550 5 H s
50 2.081908 2 C px 6 -1.467214 1 S s
51 1.434502 2 C py 45 1.004820 2 C s
119 0.976005 4 Cl s 84 0.932646 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821749D-01
MO Center= -8.7D-01, 3.3D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.050387 2 C s 22 -3.480669 1 S s
135 2.630322 5 H s 23 -1.930562 1 S px
136 -1.859492 5 H s 24 -1.834395 1 S py
20 1.653165 1 S py 84 -1.351472 3 Cl s
119 -1.270728 4 Cl s 121 -1.070969 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879762D-01
MO Center= -3.6D-02, 4.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.367414 2 C pz 119 -3.941938 4 Cl s
84 3.879018 3 Cl s 51 -1.719798 2 C py
121 -1.537674 4 Cl py 86 1.409025 3 Cl py
25 -1.273977 1 S pz 85 -1.243727 3 Cl px
120 1.241795 4 Cl px 48 -1.031598 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024664D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.477144 2 C s 84 -5.560657 3 Cl s
119 -5.538313 4 Cl s 50 5.081158 2 C px
24 2.761178 1 S py 51 -2.415119 2 C py
87 -1.756550 3 Cl pz 136 1.639298 5 H s
19 -1.627407 1 S px 122 1.379117 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288626D-01
MO Center= 3.3D-01, 1.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.467375 1 S s 84 -5.775340 3 Cl s
119 -5.699916 4 Cl s 50 4.239090 2 C px
23 3.090860 1 S px 87 -1.782842 3 Cl pz
85 1.359477 3 Cl px 120 1.364697 4 Cl px
19 1.264796 1 S px 122 1.251545 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 3.397914D-01
MO Center= 5.0D-01, 1.6D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.465235 3 Cl s 119 -7.430282 4 Cl s
52 3.470393 2 C pz 87 2.527074 3 Cl pz
122 1.934170 4 Cl pz 121 -1.604467 4 Cl py
120 1.379508 4 Cl px 85 -1.348894 3 Cl px
51 -1.083875 2 C py 103 0.999103 4 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735308D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.875839 2 C s 84 -13.596390 3 Cl s
119 -13.615471 4 Cl s 22 -9.936475 1 S s
51 -8.350867 2 C py 87 -3.035279 3 Cl pz
122 2.737323 4 Cl pz 52 -2.678343 2 C pz
120 2.200294 4 Cl px 85 2.158288 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788267D-01
MO Center= -1.8D+00, -6.9D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.776988 2 C s 22 -4.787176 1 S s
20 -2.385051 1 S py 84 -2.247746 3 Cl s
119 -2.245804 4 Cl s 51 -1.992714 2 C py
23 -1.965636 1 S px 24 1.923457 1 S py
136 1.295828 5 H s 19 1.238603 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962525D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.566407 1 S pz 25 -1.703920 1 S pz
18 -0.900182 1 S pz 20 -0.837033 1 S py
24 0.555560 1 S py 83 0.463447 3 Cl pz
118 0.450873 4 Cl pz 81 -0.402081 3 Cl px
116 0.403033 4 Cl px 17 0.292974 1 S py
Vector 53 Occ=0.000000D+00 E= 4.985912D-01
MO Center= -1.6D+00, -1.9D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.733531 1 S px 22 2.510995 1 S s
49 2.299741 2 C s 84 -1.725261 3 Cl s
119 -1.730809 4 Cl s 50 1.644244 2 C px
20 1.036365 1 S py 23 -0.993469 1 S px
136 -0.945244 5 H s 24 -0.825228 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610732D-01
MO Center= -4.9D-02, -1.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.234005 4 Cl s 84 -1.246718 3 Cl s
49 -1.239774 2 C s 83 1.117750 3 Cl pz
87 -1.021307 3 Cl pz 122 -0.981732 4 Cl pz
52 -0.883215 2 C pz 21 -0.856817 1 S pz
118 0.832868 4 Cl pz 48 0.809822 2 C pz
Vector 55 Occ=0.000000D+00 E= 5.622337D-01
MO Center= -5.9D-01, 1.0D-02, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.218081 2 C s 84 -7.330079 3 Cl s
119 -7.108392 4 Cl s 22 -4.574373 1 S s
51 -4.532568 2 C py 135 -2.523831 5 H s
20 -1.740782 1 S py 50 1.618225 2 C px
136 1.543403 5 H s 52 -1.529310 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792716D-01
MO Center= -9.7D-01, -4.6D-02, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.765234 3 Cl s 119 -1.686424 4 Cl s
52 1.674725 2 C pz 117 -0.583130 4 Cl py
51 -0.500672 2 C py 32 -0.451077 1 S d -1
82 0.430293 3 Cl py 83 0.421573 3 Cl pz
85 -0.304037 3 Cl px 120 0.305295 4 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890894D-01
MO Center= 6.5D-01, -1.5D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.596566 1 S s 45 -1.406579 2 C s
83 1.197353 3 Cl pz 135 -1.079941 5 H s
118 -0.931538 4 Cl pz 117 0.760820 4 Cl py
116 -0.748972 4 Cl px 19 0.740642 1 S px
81 -0.734849 3 Cl px 49 -0.653364 2 C s
Vector 58 Occ=0.000000D+00 E= 6.072368D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.311501 3 Cl pz 118 1.251667 4 Cl pz
52 1.135080 2 C pz 119 -1.049455 4 Cl s
84 1.039311 3 Cl s 122 -0.674955 4 Cl pz
87 -0.512668 3 Cl pz 117 -0.490941 4 Cl py
86 0.448514 3 Cl py 80 -0.430926 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247676D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.487211 2 C s 84 -4.105462 3 Cl s
119 -4.108825 4 Cl s 135 -3.896939 5 H s
20 -3.222542 1 S py 51 -2.595788 2 C py
22 -2.159748 1 S s 136 1.952668 5 H s
24 1.695791 1 S py 21 -1.035300 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420322D-01
MO Center= 3.8D-01, -1.5D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.671324 2 C s 84 -2.603841 3 Cl s
119 -2.598344 4 Cl s 45 1.552744 2 C s
135 -1.477329 5 H s 51 -1.295780 2 C py
117 -1.289974 4 Cl py 83 -1.225102 3 Cl pz
22 0.989232 1 S s 20 -0.828015 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472382D-01
MO Center= 1.9D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.737332 2 C s 50 2.161057 2 C px
84 -2.146133 3 Cl s 119 -2.136893 4 Cl s
46 -1.559535 2 C px 6 -1.196121 1 S s
51 -1.006204 2 C py 122 0.918418 4 Cl pz
87 -0.870322 3 Cl pz 118 -0.829097 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506328D-01
MO Center= 4.7D-01, 2.5D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.254534 2 C s 135 -2.110254 5 H s
22 -1.970255 1 S s 136 1.930769 5 H s
20 -1.653254 1 S py 119 -1.273982 4 Cl s
24 1.264292 1 S py 84 -1.268571 3 Cl s
51 -1.262217 2 C py 81 -1.090918 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563306D-01
MO Center= 7.9D-01, 4.4D-02, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.466050 4 Cl px 81 1.447512 3 Cl px
120 1.180900 4 Cl px 85 -1.171689 3 Cl px
83 0.661080 3 Cl pz 25 0.618419 1 S pz
113 0.581001 4 Cl px 78 -0.570531 3 Cl px
87 -0.570083 3 Cl pz 118 0.506207 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601295D-01
MO Center= 4.8D-01, 1.4D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.287847 2 C s 22 -3.872068 1 S s
119 -3.031261 4 Cl s 84 -3.006294 3 Cl s
51 -2.728879 2 C py 45 -1.476794 2 C s
135 -1.297680 5 H s 136 1.239529 5 H s
122 1.163041 4 Cl pz 82 -1.084183 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.625980D-01
MO Center= 7.1D-01, -4.6D-02, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.483599 3 Cl py 117 -1.429330 4 Cl py
86 -1.143939 3 Cl py 52 -1.067032 2 C pz
121 1.041001 4 Cl py 48 0.719242 2 C pz
79 -0.661851 3 Cl py 84 -0.649152 3 Cl s
118 -0.648250 4 Cl pz 122 0.595298 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991425D-01
MO Center= 3.4D-01, 1.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.367405 2 C pz 52 -0.735281 2 C pz
83 0.641519 3 Cl pz 118 0.499736 4 Cl pz
93 0.441400 3 Cl d -2 47 -0.435438 2 C py
25 0.426715 1 S pz 117 -0.384677 4 Cl py
131 0.370565 4 Cl d 1 44 -0.355806 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063975D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.769849 2 C s 22 -4.235613 1 S s
136 1.847020 5 H s 84 -1.834752 3 Cl s
119 -1.835394 4 Cl s 51 -1.168290 2 C py
20 -0.972110 1 S py 24 0.916549 1 S py
6 0.911672 1 S s 23 -0.770364 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445252D-01
MO Center= 6.4D-01, 5.3D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.539539 2 C pz 84 0.538317 3 Cl s
117 -0.520396 4 Cl py 119 -0.506937 4 Cl s
97 0.488230 3 Cl d 2 129 0.436323 4 Cl d -1
83 0.383119 3 Cl pz 82 0.367902 3 Cl py
21 0.344992 1 S pz 86 -0.296286 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561799D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.465975 1 S s 49 3.454566 2 C s
84 -3.035657 3 Cl s 119 -3.038030 4 Cl s
50 1.122783 2 C px 46 1.102928 2 C px
136 -1.007380 5 H s 19 0.987499 1 S px
51 -0.860605 2 C py 6 -0.702600 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706028D-01
MO Center= 2.9D-01, 2.7D-01, -9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.167978 3 Cl s 119 -2.154943 4 Cl s
48 1.752245 2 C pz 118 0.834406 4 Cl pz
83 0.755148 3 Cl pz 116 0.680946 4 Cl px
81 -0.673652 3 Cl px 87 0.601362 3 Cl pz
47 -0.561143 2 C py 44 -0.473559 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066688D-01
MO Center= -1.0D+00, -4.5D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.434873 2 C s 6 -2.672052 1 S s
84 -2.287354 3 Cl s 119 -2.271540 4 Cl s
22 1.738939 1 S s 50 1.642762 2 C px
46 -1.514749 2 C px 51 -1.364951 2 C py
5 1.063338 1 S s 24 0.717037 1 S py
Vector 72 Occ=0.000000D+00 E= 8.742719D-01
MO Center= -9.5D-02, -1.3D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.880553 1 S pz 83 -0.759195 3 Cl pz
84 -0.726468 3 Cl s 81 -0.722119 3 Cl px
119 0.720454 4 Cl s 116 0.714053 4 Cl px
25 -0.707727 1 S pz 48 -0.679528 2 C pz
85 0.610555 3 Cl px 120 -0.608761 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807106D-01
MO Center= -8.1D-02, 4.6D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.192047 2 C s 6 -2.742411 1 S s
46 -2.232732 2 C px 84 -1.347814 3 Cl s
119 -1.342390 4 Cl s 22 -1.249964 1 S s
51 -1.139557 2 C py 16 -0.801304 1 S px
19 -0.793647 1 S px 47 -0.731636 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913138D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.855453 2 C s 84 -6.042823 3 Cl s
119 -6.036014 4 Cl s 22 -2.569174 1 S s
51 -2.548858 2 C py 47 -2.102380 2 C py
6 -2.013778 1 S s 87 -1.403662 3 Cl pz
122 1.063407 4 Cl pz 120 0.951142 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.969274D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.599407 3 Cl s 119 -1.602317 4 Cl s
48 0.892464 2 C pz 81 -0.704691 3 Cl px
116 0.707787 4 Cl px 122 0.557484 4 Cl pz
117 -0.551905 4 Cl py 96 0.510406 3 Cl d 1
87 0.492825 3 Cl pz 82 0.485517 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.577822D-01
MO Center= -3.1D-01, 3.9D-02, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.136871 2 C s 84 -2.091896 3 Cl s
119 -2.097533 4 Cl s 50 1.607218 2 C px
24 1.237444 1 S py 45 1.148365 2 C s
20 -1.096452 1 S py 46 -1.089957 2 C px
134 -0.995269 5 H s 136 0.661066 5 H s
Vector 77 Occ=0.000000D+00 E= 9.657385D-01
MO Center= -1.4D-01, 3.0D-01, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.295287 4 Cl s 84 2.224166 3 Cl s
52 1.990475 2 C pz 48 -1.858424 2 C pz
68 -1.139251 3 Cl s 103 1.144779 4 Cl s
51 -0.656307 2 C py 121 -0.652074 4 Cl py
44 0.633690 2 C pz 21 0.626277 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.778689D-01
MO Center= -5.3D-01, 3.3D-02, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.515950 2 C s 84 -2.825793 3 Cl s
6 -2.756500 1 S s 119 -2.763299 4 Cl s
22 1.999627 1 S s 46 -1.726050 2 C px
50 1.652184 2 C px 134 1.245159 5 H s
45 1.201785 2 C s 135 -1.155234 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040381D+00
MO Center= -1.5D+00, -7.1D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.792074 2 C s 6 -4.834970 1 S s
84 -3.995584 3 Cl s 119 -4.004115 4 Cl s
22 -3.368437 1 S s 51 -3.101769 2 C py
5 2.059573 1 S s 19 -1.791389 1 S px
52 -0.988126 2 C pz 122 0.835035 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061787D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.337090 3 Cl s 119 -1.269187 4 Cl s
142 1.081402 5 H pz 52 1.056892 2 C pz
48 -0.854418 2 C pz 32 0.555313 1 S d -1
118 0.541942 4 Cl pz 68 -0.487951 3 Cl s
103 0.486419 4 Cl s 82 -0.396644 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108849D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.468075 2 C s 84 -4.684520 3 Cl s
119 -4.698561 4 Cl s 51 -2.343066 2 C py
50 1.789077 2 C px 87 -1.215783 3 Cl pz
46 -1.137368 2 C px 6 -1.128260 1 S s
22 -1.092874 1 S s 140 -1.075023 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187008D+00
MO Center= -3.6D-01, 2.3D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.505516 2 C s 22 -6.589874 1 S s
45 -4.890798 2 C s 51 -2.730838 2 C py
6 2.602958 1 S s 23 -2.498102 1 S px
84 -2.305334 3 Cl s 119 -2.298683 4 Cl s
41 1.996436 2 C s 19 1.280189 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264768D+00
MO Center= -7.4D-02, 2.7D-01, -9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.807744 2 C s 22 -2.635030 1 S s
84 -2.091121 3 Cl s 119 -2.084541 4 Cl s
51 -1.573024 2 C py 47 -1.339028 2 C py
45 -0.794949 2 C s 62 -0.768927 2 C d 2
23 -0.753324 1 S px 103 -0.730219 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300904D+00
MO Center= 2.9D-01, 3.7D-01, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.561074 3 Cl s 119 -2.549369 4 Cl s
68 -1.738623 3 Cl s 103 1.737638 4 Cl s
67 1.454841 3 Cl s 102 -1.455565 4 Cl s
52 1.095125 2 C pz 87 0.958790 3 Cl pz
61 -0.839462 2 C d 1 122 0.778441 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311068D+00
MO Center= -8.9D-02, 2.8D-01, -9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.052332 3 Cl s 119 -1.039768 4 Cl s
67 0.959566 3 Cl s 102 -0.952040 4 Cl s
68 -0.893914 3 Cl s 103 0.886270 4 Cl s
59 -0.776963 2 C d -1 48 0.739624 2 C pz
87 0.562312 3 Cl pz 61 0.533213 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318194D+00
MO Center= 1.5D-02, 4.0D-01, -6.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.854660 2 C s 60 -0.803205 2 C d 0
62 0.755488 2 C d 2 58 -0.570398 2 C d -2
68 0.557121 3 Cl s 103 0.542288 4 Cl s
81 -0.486650 3 Cl px 116 -0.480447 4 Cl px
45 -0.478042 2 C s 67 -0.450714 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445033D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.905699 2 C s 6 -3.998160 1 S s
68 -2.295682 3 Cl s 103 -2.290276 4 Cl s
47 -1.966797 2 C py 16 -1.683480 1 S px
41 -1.642897 2 C s 49 1.627635 2 C s
46 -1.388403 2 C px 67 1.305884 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507598D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.986998 2 C s 46 -3.330030 2 C px
17 -2.547903 1 S py 84 -2.270929 3 Cl s
119 -2.278843 4 Cl s 135 -1.919144 5 H s
141 -1.873689 5 H py 134 -1.831596 5 H s
103 1.631635 4 Cl s 68 1.618999 3 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529246D+00
MO Center= 1.1D-01, 4.8D-01, -3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.602734 2 C pz 68 3.356420 3 Cl s
103 -3.316321 4 Cl s 61 -1.575735 2 C d 1
52 -1.507331 2 C pz 84 -1.514584 3 Cl s
119 1.509802 4 Cl s 83 1.228878 3 Cl pz
47 -1.151836 2 C py 67 -1.143121 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545845D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.915831 2 C s 6 3.004793 1 S s
22 -2.941751 1 S s 46 2.685298 2 C px
103 -2.667419 4 Cl s 68 -2.637563 3 Cl s
45 2.159462 2 C s 135 -2.130693 5 H s
141 -1.808800 5 H py 134 -1.533199 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918266D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.035305 1 S pz 15 -1.723392 1 S pz
21 -1.280836 1 S pz 48 -0.667782 2 C pz
17 -0.660420 1 S py 25 0.662659 1 S pz
14 0.558694 1 S py 20 0.416011 1 S py
12 0.393319 1 S pz 68 -0.349602 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978157D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.544163 2 C s 17 2.456104 1 S py
6 -2.115016 1 S s 84 -1.990158 3 Cl s
119 -1.989947 4 Cl s 16 -1.855714 1 S px
134 1.564721 5 H s 14 -1.457764 1 S py
20 -1.368973 1 S py 13 1.144522 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121184D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.705227 1 S s 16 2.610678 1 S px
45 -2.399937 2 C s 17 2.259049 1 S py
6 2.085832 1 S s 46 1.558041 2 C px
13 -1.480864 1 S px 49 1.196064 2 C s
14 -1.086059 1 S py 50 -1.071218 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402788D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.741415 1 S d -1 32 -0.558610 1 S d -1
119 -0.546445 4 Cl s 29 0.531072 1 S d 1
84 0.529659 3 Cl s 28 0.484008 1 S d 0
52 0.417058 2 C pz 34 -0.392107 1 S d 1
33 -0.367199 1 S d 0 30 0.271847 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406554D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.048250 2 C s 6 1.081325 1 S s
134 -0.902907 5 H s 84 -0.834315 3 Cl s
119 -0.819907 4 Cl s 28 0.723861 1 S d 0
33 -0.666071 1 S d 0 27 -0.616905 1 S d -1
51 -0.616299 2 C py 32 0.606011 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428325D+00
MO Center= -1.2D+00, -8.6D-02, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.766607 1 S d 1 34 -0.602530 1 S d 1
75 0.491175 3 Cl px 110 -0.492390 4 Cl px
27 -0.470190 1 S d -1 78 -0.471166 3 Cl px
113 0.472191 4 Cl px 32 0.380717 1 S d -1
48 -0.335145 2 C pz 81 0.310776 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470262D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.242881 3 Cl py 76 1.168548 3 Cl py
115 1.132314 4 Cl pz 112 -1.058024 4 Cl pz
82 0.785276 3 Cl py 118 -0.750010 4 Cl pz
114 0.720511 4 Cl py 111 -0.682340 4 Cl py
78 0.604903 3 Cl px 113 -0.592477 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.481988D+00
MO Center= 6.4D-01, 3.8D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.094714 4 Cl py 79 1.058099 3 Cl py
111 -1.028058 4 Cl py 76 -0.992881 3 Cl py
49 0.987842 2 C s 78 0.833609 3 Cl px
113 0.830150 4 Cl px 75 -0.778492 3 Cl px
110 -0.775263 4 Cl px 117 -0.658398 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501071D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.837747 1 S d 2 30 0.766116 1 S d 2
45 0.662798 2 C s 16 -0.540689 1 S px
47 -0.517117 2 C py 6 -0.490001 1 S s
26 -0.473723 1 S d -2 49 -0.441547 2 C s
134 -0.410901 5 H s 31 0.387672 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506078D+00
MO Center= 6.0D-01, 5.6D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.268212 4 Cl py 80 1.180482 3 Cl pz
111 1.128104 4 Cl py 77 -1.040251 3 Cl pz
79 0.702988 3 Cl py 117 0.678739 4 Cl py
76 -0.631790 3 Cl py 83 -0.625618 3 Cl pz
115 0.554252 4 Cl pz 112 -0.481515 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518916D+00
MO Center= 4.6D-01, -9.0D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.011223 2 C s 22 -1.077830 1 S s
78 -1.050911 3 Cl px 113 -1.049668 4 Cl px
75 0.951567 3 Cl px 110 0.950436 4 Cl px
79 0.875943 3 Cl py 76 -0.808271 3 Cl py
84 -0.702612 3 Cl s 119 -0.699251 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569068D+00
MO Center= 2.8D-03, -6.2D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.422345 2 C s 134 1.342869 5 H s
17 1.074024 1 S py 46 0.915429 2 C px
80 -0.820534 3 Cl pz 115 0.751291 4 Cl pz
45 -0.716857 2 C s 77 0.703326 3 Cl pz
31 0.676686 1 S d -2 112 -0.651679 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599736D+00
MO Center= 6.8D-01, 3.3D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.983492 4 Cl px 78 -0.976345 3 Cl px
48 0.943479 2 C pz 52 -0.923535 2 C pz
119 0.924077 4 Cl s 84 -0.897285 3 Cl s
80 0.792126 3 Cl pz 110 -0.774220 4 Cl px
75 0.769210 3 Cl px 115 0.734351 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605668D+00
MO Center= 1.3D-01, 5.6D-02, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.418164 2 C s 84 -1.447359 3 Cl s
119 -1.421433 4 Cl s 50 0.962291 2 C px
134 -0.909562 5 H s 46 -0.864778 2 C px
17 -0.847374 1 S py 31 -0.777410 1 S d -2
51 -0.689859 2 C py 24 0.661273 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618077D+00
MO Center= 3.8D-01, -2.0D-02, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331969 1 S s 49 -1.241985 2 C s
80 -0.658183 3 Cl pz 114 -0.580352 4 Cl py
77 0.552013 3 Cl pz 31 -0.515157 1 S d -2
135 -0.509321 5 H s 111 0.492220 4 Cl py
92 0.450152 3 Cl d 2 45 0.412447 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620176D+00
MO Center= 7.1D-01, 1.3D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.586618 3 Cl d 2 78 0.485190 3 Cl px
113 -0.484201 4 Cl px 127 -0.439272 4 Cl d 2
126 -0.404802 4 Cl d 1 75 -0.400970 3 Cl px
110 0.399479 4 Cl px 97 -0.395896 3 Cl d 2
124 0.392274 4 Cl d -1 91 -0.389332 3 Cl d 1
Vector 107 Occ=0.000000D+00 E= 2.632676D+00
MO Center= 5.6D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.844419 2 C pz 113 0.688011 4 Cl px
78 -0.684580 3 Cl px 75 0.534499 3 Cl px
110 -0.537054 4 Cl px 89 0.440447 3 Cl d -1
88 0.418377 3 Cl d -2 124 0.415336 4 Cl d -1
68 0.384239 3 Cl s 103 -0.383957 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695864D+00
MO Center= 9.9D-02, 7.5D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.517959 2 C s 45 1.474394 2 C s
17 -1.294817 1 S py 134 -1.190818 5 H s
84 1.065244 3 Cl s 119 1.065630 4 Cl s
46 -0.976470 2 C px 6 -0.949510 1 S s
16 -0.942199 1 S px 31 -0.786703 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713555D+00
MO Center= 5.9D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.566138 4 Cl d 2 89 0.500813 3 Cl d -1
48 -0.483738 2 C pz 132 -0.433842 4 Cl d 2
94 -0.396174 3 Cl d -1 119 -0.381883 4 Cl s
84 0.371578 3 Cl s 88 -0.350882 3 Cl d -2
29 0.338870 1 S d 1 126 -0.337225 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740689D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.585865 2 C s 6 -1.739619 1 S s
22 -1.721396 1 S s 84 -1.321241 3 Cl s
119 -1.318951 4 Cl s 47 -1.095278 2 C py
51 -0.943036 2 C py 45 0.917987 2 C s
16 -0.856868 1 S px 134 0.767147 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753054D+00
MO Center= 6.1D-01, 1.1D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.624409 2 C s 84 -2.383705 3 Cl s
119 -2.380744 4 Cl s 6 -1.346892 1 S s
46 -1.329705 2 C px 51 -1.142332 2 C py
50 1.014266 2 C px 134 0.893998 5 H s
135 -0.795908 5 H s 20 -0.687214 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788486D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.243970 2 C pz 103 -0.641918 4 Cl s
52 -0.636854 2 C pz 68 0.639912 3 Cl s
125 -0.587622 4 Cl d 0 115 0.525945 4 Cl pz
80 0.490655 3 Cl pz 130 0.482425 4 Cl d 0
84 -0.452327 3 Cl s 91 -0.440967 3 Cl d 1
Vector 113 Occ=0.000000D+00 E= 2.805662D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.229610 2 C pz 68 0.835217 3 Cl s
103 -0.839083 4 Cl s 83 0.665330 3 Cl pz
119 -0.599890 4 Cl s 84 0.587404 3 Cl s
90 -0.580818 3 Cl d 0 95 0.544174 3 Cl d 0
118 0.509948 4 Cl pz 124 -0.489783 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856538D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.417996 5 H s 6 -2.019014 1 S s
49 1.961300 2 C s 45 1.794199 2 C s
133 -1.145250 5 H s 135 -1.089292 5 H s
84 -1.069151 3 Cl s 119 -1.066390 4 Cl s
47 -0.838795 2 C py 19 -0.758202 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942124D+00
MO Center= -2.4D-01, -3.1D-02, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.687100 2 C s 134 -2.527267 5 H s
45 2.323975 2 C s 17 -1.512977 1 S py
68 -1.364449 3 Cl s 103 -1.354210 4 Cl s
47 -1.230299 2 C py 22 -1.151716 1 S s
141 -0.930562 5 H py 133 0.877117 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184767D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.869675 2 C s 45 3.581715 2 C s
6 -1.661116 1 S s 22 1.653979 1 S s
43 -1.585183 2 C py 16 -1.406400 1 S px
39 1.077044 2 C py 84 1.039063 3 Cl s
119 1.037464 4 Cl s 68 -0.810255 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367025D+00
MO Center= -8.0D-02, 5.1D-01, -1.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795680 2 C px 103 -1.209898 4 Cl s
68 -1.185924 3 Cl s 38 -1.162113 2 C px
6 1.042303 1 S s 80 -1.012661 3 Cl pz
45 0.960638 2 C s 16 0.859197 1 S px
46 0.823610 2 C px 115 0.807025 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380543D+00
MO Center= 2.9D-02, 5.4D-01, -1.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.630709 2 C pz 68 1.570701 3 Cl s
103 -1.544863 4 Cl s 80 1.156002 3 Cl pz
40 -1.098815 2 C pz 61 -1.070818 2 C d 1
48 0.972739 2 C pz 78 -0.852674 3 Cl px
113 0.856023 4 Cl px 115 0.812945 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586662D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.933175 2 C s 57 -1.014438 2 C d 2
45 -0.771608 2 C s 62 0.727690 2 C d 2
84 -0.704492 3 Cl s 119 -0.702993 4 Cl s
22 -0.666311 1 S s 51 -0.519850 2 C py
47 0.438556 2 C py 54 0.414994 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639335D+00
MO Center= -1.7D-01, 6.4D-01, 2.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.879949 2 C d 0 46 0.633005 2 C px
49 -0.618115 2 C s 58 -0.604587 2 C d -2
60 -0.514817 2 C d 0 80 -0.504732 3 Cl pz
103 -0.506902 4 Cl s 115 0.484696 4 Cl pz
68 -0.478835 3 Cl s 119 0.454958 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642257D+00
MO Center= -1.4D-01, 6.6D-01, 2.6D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.896465 2 C pz 68 0.803663 3 Cl s
59 -0.788396 2 C d -1 103 -0.777694 4 Cl s
54 0.708130 2 C d -1 56 -0.698420 2 C d 1
113 0.488416 4 Cl px 78 -0.485945 3 Cl px
60 -0.473566 2 C d 0 80 0.461071 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729150D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.685540 2 C px 6 1.555849 1 S s
58 -1.154407 2 C d -2 53 1.033204 2 C d -2
22 -0.835078 1 S s 16 0.749632 1 S px
68 -0.739628 3 Cl s 103 -0.730140 4 Cl s
84 0.695103 3 Cl s 119 0.689052 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739810D+00
MO Center= -1.7D-01, 6.3D-01, 1.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.062391 2 C pz 56 0.804075 2 C d 1
61 -0.706704 2 C d 1 54 0.666070 2 C d -1
103 -0.651610 4 Cl s 68 0.631065 3 Cl s
59 -0.602573 2 C d -1 55 0.418195 2 C d 0
60 -0.375140 2 C d 0 47 -0.341269 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937124D+00
MO Center= -1.4D+00, -1.4D+00, -6.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188228 5 H pz 142 -0.785301 5 H pz
84 -0.634149 3 Cl s 119 0.619086 4 Cl s
138 -0.384083 5 H py 52 -0.352253 2 C pz
141 0.253749 5 H py 21 0.230510 1 S pz
118 -0.146274 4 Cl pz 83 -0.132115 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997686D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.561980 2 C s 6 -1.609868 1 S s
137 1.086408 5 H px 84 -1.011781 3 Cl s
119 -1.010815 4 Cl s 140 -0.830981 5 H px
141 0.738497 5 H py 135 0.695484 5 H s
138 -0.609077 5 H py 51 -0.574766 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087885D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.872292 2 C s 84 -1.814633 3 Cl s
119 -1.816387 4 Cl s 22 -1.307379 1 S s
135 -1.223558 5 H s 141 -1.143636 5 H py
51 -1.131423 2 C py 138 1.066609 5 H py
137 0.584965 5 H px 47 -0.547549 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266354D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015887 1 S s 49 -2.825571 2 C s
3 -2.562207 1 S s 5 -1.886737 1 S s
84 1.075389 3 Cl s 119 1.074254 4 Cl s
6 0.990725 1 S s 51 0.720664 2 C py
2 0.456619 1 S s 134 0.341129 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012386D+01
MO Center= 8.0D-01, 1.6D-01, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.439705 3 Cl s 65 -2.055479 3 Cl s
101 -2.036555 4 Cl s 100 1.716246 4 Cl s
67 -1.549915 3 Cl s 102 1.287070 4 Cl s
68 1.264656 3 Cl s 84 -1.123247 3 Cl s
119 1.122420 4 Cl s 103 -1.021532 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012461D+01
MO Center= 8.0D-01, -4.5D-03, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.443172 4 Cl s 100 -2.056153 4 Cl s
66 2.040775 3 Cl s 49 -2.008550 2 C s
65 -1.717075 3 Cl s 102 -1.588698 4 Cl s
22 1.579403 1 S s 103 1.451291 4 Cl s
67 -1.333753 3 Cl s 68 1.246677 3 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769613D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.311472 1 S pz 9 -1.153972 1 S pz
15 -0.911540 1 S pz 18 0.593214 1 S pz
11 -0.424122 1 S py 8 0.373188 1 S py
21 -0.343497 1 S pz 14 0.294785 1 S py
17 -0.191867 1 S py 25 0.183165 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778453D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.433160 2 C s 11 1.087279 1 S py
8 -0.951144 1 S py 14 -0.789609 1 S py
10 -0.785359 1 S px 17 0.691790 1 S py
7 0.686743 1 S px 13 0.570502 1 S px
84 -0.568197 3 Cl s 119 -0.567880 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794132D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161523 1 S px 7 -1.003452 1 S px
16 0.933372 1 S px 13 -0.920864 1 S px
45 -0.883975 2 C s 11 0.760628 1 S py
6 0.736123 1 S s 17 0.698874 1 S py
22 -0.693471 1 S s 8 -0.657141 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365681D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182420 2 C s 36 2.026381 2 C s
49 1.939546 2 C s 45 -0.852138 2 C s
22 -0.808987 1 S s 41 0.585981 2 C s
84 -0.545527 3 Cl s 119 -0.544844 4 Cl s
51 -0.407169 2 C py 23 -0.278094 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612664D+01
MO Center= 8.0D-01, 7.8D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.136507 3 Cl py 70 2.114526 3 Cl py
109 -1.900039 4 Cl pz 106 -1.880311 4 Cl pz
76 -1.499867 3 Cl py 112 1.331839 4 Cl pz
108 -1.278063 4 Cl py 105 -1.265038 4 Cl py
111 0.898646 4 Cl py 72 -0.847846 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619530D+01
MO Center= 8.0D-01, 7.1D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.223694 3 Cl py 70 2.202239 3 Cl py
108 2.183698 4 Cl py 105 2.162668 4 Cl py
76 -1.569083 3 Cl py 111 -1.541395 4 Cl py
49 0.898379 2 C s 79 0.829022 3 Cl py
114 0.816029 4 Cl py 109 0.794001 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621248D+01
MO Center= 7.9D-01, 8.4D-02, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.743547 4 Cl py 105 -1.727033 4 Cl py
72 1.633393 3 Cl px 69 1.617881 3 Cl px
107 -1.606835 4 Cl px 104 -1.591575 4 Cl px
74 1.403332 3 Cl pz 71 1.389934 3 Cl pz
111 1.232329 4 Cl py 73 1.183639 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625136D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.084597 3 Cl px 69 2.065557 3 Cl px
107 2.072375 4 Cl px 104 2.053438 4 Cl px
75 -1.476778 3 Cl px 110 -1.468049 4 Cl px
109 -1.262435 4 Cl pz 106 -1.251152 4 Cl pz
73 -0.947246 3 Cl py 70 -0.938663 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701561D+01
MO Center= 7.8D-01, 8.9D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.859965 3 Cl pz 74 1.863347 3 Cl pz
104 1.664813 4 Cl px 107 1.667965 4 Cl px
69 -1.635945 3 Cl px 72 -1.639036 3 Cl px
106 1.486068 4 Cl pz 109 1.488879 4 Cl pz
77 -1.411016 3 Cl pz 110 -1.260388 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727375D+01
MO Center= 7.8D-01, 9.3D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.278404 3 Cl pz 74 2.277862 3 Cl pz
106 -1.974971 4 Cl pz 109 -1.974566 4 Cl pz
77 -1.747466 3 Cl pz 112 1.513724 4 Cl pz
80 1.185395 3 Cl pz 45 -1.103241 2 C s
105 1.103543 4 Cl py 108 1.103210 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895680D+02
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880637 1 S s 1 -1.538789 1 S s
3 -1.365225 1 S s 4 0.911452 1 S s
49 -0.636288 2 C s 5 -0.415418 1 S s
84 0.250112 3 Cl s 119 0.249854 4 Cl s
6 0.228563 1 S s 51 0.163237 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162248D+02
MO Center= 7.9D-01, 8.3D-02, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.363845 3 Cl s 99 -1.348627 4 Cl s
63 -1.096796 3 Cl s 98 1.084559 4 Cl s
65 -1.033961 3 Cl s 100 1.022415 4 Cl s
66 0.705711 3 Cl s 101 -0.697812 4 Cl s
67 -0.328359 3 Cl s 102 0.324552 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 7.9D-01, 7.3D-02, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.363920 4 Cl s 64 1.348705 3 Cl s
98 -1.096812 4 Cl s 63 -1.084576 3 Cl s
100 -1.034441 4 Cl s 65 -1.022912 3 Cl s
101 0.707031 4 Cl s 66 0.699169 3 Cl s
49 -0.452684 2 C s 22 0.364082 1 S s
center of mass
--------------
x = -0.07394143 y = 0.12433690 z = -0.30756896
moments of inertia (a.u.)
------------------
567.626314287319 -46.197513405492 -15.172716734196
-46.197513405492 1008.537087207665 147.030668816387
-15.172716734196 147.030668816387 598.860869314793
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.007101 3.542065 3.542065 -7.077028
1 0 1 0 -0.728679 -3.210697 -3.210697 5.692716
1 0 0 1 0.110788 9.037483 9.037483 -17.964179
2 2 0 0 -42.106461 -151.946770 -151.946770 261.787079
2 1 1 0 0.442041 -12.717960 -12.717960 25.877960
2 1 0 1 0.126710 -5.380333 -5.380333 10.887376
2 0 2 0 -38.916628 -41.005987 -41.005987 43.095345
2 0 1 1 1.532576 36.748387 36.748387 -71.964199
2 0 0 2 -42.443988 -143.038139 -143.038139 243.632291
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328816 -0.273835 -0.415249 -0.000083 -0.000052 0.000050
2 C -0.358612 1.283422 0.065417 0.000162 0.000036 -0.000161
3 Cl 1.483088 0.993543 -2.945426 -0.000092 0.000037 0.000136
4 Cl 1.517691 -0.699170 2.325922 0.000031 -0.000006 0.000014
5 H -2.677559 -2.630800 -1.181123 -0.000018 -0.000016 -0.000038
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.84 |
----------------------------------------
| WALL | 0.00 | 5.84 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -1357.28686226 -3.2D-05 0.00016 0.00007 0.00776 0.01842 757.5
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 1.79283 0.00012
2 Stretch 1 5 1.35597 0.00002
3 Stretch 2 3 1.87399 -0.00016
4 Stretch 2 4 1.87549 0.00002
5 Bend 1 2 3 107.31867 0.00002
6 Bend 1 2 4 107.30719 0.00002
7 Bend 2 1 5 104.02693 0.00003
8 Bend 3 2 4 102.77688 0.00000
9 Torsion 3 2 1 5 54.81173 -0.00001
10 Torsion 4 2 1 5 -55.05347 -0.00003
Restricting overall step due to uphill motion. alpha= 0.90
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 757.6
Time prior to 1st pass: 757.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868646650 -1.61D+03 3.59D-05 4.37D-06 759.0
d= 0,ls=0.0,diis 2 -1357.2868656709 -1.01D-06 1.09D-05 1.89D-07 760.3
d= 0,ls=0.0,diis 3 -1357.2868657333 -6.24D-08 3.04D-06 4.45D-08 761.7
Total DFT energy = -1357.286865733307
One electron energy = -2380.536089012913
Coulomb energy = 862.380571244556
Exchange-Corr. energy = -88.070515267585
Nuclear repulsion energy = 248.939167302634
Numeric. integr. density = 58.000004177579
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024809D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972692D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045047D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029379 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622719D+00
MO Center= 7.8D-01, 5.2D-01, -1.6D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.615527 3 Cl s 65 0.495881 3 Cl s
64 -0.326995 3 Cl s 63 -0.121870 3 Cl s
67 0.050232 3 Cl s 101 -0.026588 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622632D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.615527 4 Cl s 100 0.495881 4 Cl s
99 -0.326995 4 Cl s 98 -0.121870 4 Cl s
102 0.050249 4 Cl s 66 0.026589 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092481D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598029 1 S s 3 0.515966 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046399 1 S s 49 0.037257 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347083D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059595 3 Cl pz 69 -0.634604 3 Cl px
74 0.287230 3 Cl pz 72 -0.172026 3 Cl px
70 0.087551 3 Cl py 77 0.039555 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.346993D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.802736 4 Cl pz 105 -0.686629 4 Cl py
104 0.645977 4 Cl px 109 0.217604 4 Cl pz
108 -0.186126 4 Cl py 107 0.175109 4 Cl px
112 0.029954 4 Cl pz 111 -0.025649 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341572D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917366 3 Cl px 71 0.597371 3 Cl pz
70 -0.580307 3 Cl py 72 0.248574 3 Cl px
74 0.161868 3 Cl pz 73 -0.157243 3 Cl py
75 0.033142 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341485D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.909489 4 Cl px 106 -0.833062 4 Cl pz
107 0.246440 4 Cl px 109 -0.225732 4 Cl pz
105 -0.118284 4 Cl py 110 0.032858 4 Cl px
108 -0.032050 4 Cl py 112 -0.030099 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341444D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091188 3 Cl py 69 0.538852 3 Cl px
73 0.295670 3 Cl py 71 0.232552 3 Cl pz
72 0.146011 3 Cl px 74 0.063011 3 Cl pz
76 0.039427 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341357D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.024236 4 Cl py 104 0.538675 4 Cl px
106 0.442623 4 Cl pz 108 0.277528 4 Cl py
107 0.145963 4 Cl px 109 0.119936 4 Cl pz
111 0.037017 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014178D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642954 1 S py 8 0.343860 1 S py
10 0.215923 1 S px 12 0.205236 1 S pz
7 0.115517 1 S px 9 0.109763 1 S pz
14 0.050931 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011117D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674978 1 S px 7 0.361334 1 S px
11 -0.204639 1 S py 8 -0.109513 1 S py
12 -0.069574 1 S pz 13 0.052570 1 S px
9 -0.037233 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007887D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675080 1 S pz 9 0.361689 1 S pz
11 -0.216787 1 S py 8 -0.116148 1 S py
15 0.050546 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.826740D-01
MO Center= 3.2D-01, 1.7D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342792 3 Cl s 102 0.341841 4 Cl s
68 0.314391 3 Cl s 103 0.313532 4 Cl s
49 -0.290318 2 C s 41 0.238236 2 C s
66 -0.233170 3 Cl s 101 -0.232531 4 Cl s
5 0.176058 1 S s 22 0.131499 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117605D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441082 3 Cl s 102 -0.441819 4 Cl s
68 0.401830 3 Cl s 103 -0.402517 4 Cl s
66 -0.295398 3 Cl s 101 0.295899 4 Cl s
65 -0.146879 3 Cl s 100 0.147129 4 Cl s
64 0.074604 3 Cl s 99 -0.074731 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.561121D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543549 1 S s 6 0.344188 1 S s
4 -0.311589 1 S s 67 -0.204723 3 Cl s
102 -0.204883 4 Cl s 68 -0.193566 3 Cl s
103 -0.193702 4 Cl s 3 -0.168638 1 S s
66 0.136136 3 Cl s 101 0.136243 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636354D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367763 2 C s 45 0.323828 2 C s
49 -0.231163 2 C s 5 -0.226808 1 S s
68 -0.196389 3 Cl s 103 -0.196133 4 Cl s
6 -0.176600 1 S s 67 -0.177292 3 Cl s
102 -0.177083 4 Cl s 17 0.139560 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266735D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295307 1 S py 80 -0.182589 3 Cl pz
134 -0.176966 5 H s 42 -0.172719 2 C px
115 0.169828 4 Cl pz 14 0.160214 1 S py
6 0.132505 1 S s 71 0.119172 3 Cl pz
46 -0.117350 2 C px 133 -0.117717 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930900D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233736 4 Cl px 78 0.232036 3 Cl px
44 0.204794 2 C pz 80 -0.190551 3 Cl pz
114 0.155552 4 Cl py 48 0.154689 2 C pz
104 0.149468 4 Cl px 69 -0.148355 3 Cl px
18 0.138038 1 S pz 40 0.123909 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658496D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293912 2 C s 16 0.269187 1 S px
6 -0.226217 1 S s 114 -0.224199 4 Cl py
79 -0.189313 3 Cl py 5 -0.160254 1 S s
22 -0.156669 1 S s 13 0.144300 1 S px
105 0.140911 4 Cl py 117 -0.132512 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.327127D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264788 3 Cl py 115 0.254626 4 Cl pz
49 -0.216636 2 C s 82 0.169708 3 Cl py
6 -0.165797 1 S s 70 -0.164560 3 Cl py
78 -0.162538 3 Cl px 106 -0.160463 4 Cl pz
113 -0.160452 4 Cl px 118 0.160379 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027877D-01
MO Center= 5.6D-01, 4.0D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344393 4 Cl py 79 -0.304889 3 Cl py
117 0.233660 4 Cl py 82 -0.214287 3 Cl py
105 -0.210563 4 Cl py 70 0.187695 3 Cl py
80 -0.163913 3 Cl pz 111 0.158386 4 Cl py
78 -0.156765 3 Cl px 113 0.155409 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817943D-01
MO Center= -1.7D-01, 4.8D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308544 1 S px 78 0.303316 3 Cl px
113 0.304131 4 Cl px 81 0.215628 3 Cl px
116 0.216072 4 Cl px 69 -0.186918 3 Cl px
104 -0.187432 4 Cl px 6 -0.171600 1 S s
13 0.160171 1 S px 19 0.155315 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740035D-01
MO Center= 7.1D-01, 1.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379158 4 Cl pz 80 0.283342 3 Cl pz
118 0.273549 4 Cl pz 79 -0.251838 3 Cl py
106 -0.230842 4 Cl pz 83 0.200438 3 Cl pz
82 -0.187029 3 Cl py 112 0.174499 4 Cl pz
71 -0.172900 3 Cl pz 78 0.158291 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289959D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503270 1 S pz 21 0.346901 1 S pz
15 0.242231 1 S pz 78 -0.199569 3 Cl px
113 0.199677 4 Cl px 12 -0.166946 1 S pz
17 -0.161624 1 S py 81 -0.154367 3 Cl px
116 0.154274 4 Cl px 69 0.121622 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.917571D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388630 2 C s 47 0.307737 2 C py
43 0.267148 2 C py 49 0.258805 2 C s
22 -0.244781 1 S s 41 0.241778 2 C s
114 -0.226664 4 Cl py 79 -0.195384 3 Cl py
117 -0.187964 4 Cl py 39 0.182543 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292931D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.435089 1 S s 136 -3.872524 5 H s
49 -2.299926 2 C s 23 1.792539 1 S px
24 -0.987252 1 S py 51 0.602726 2 C py
19 -0.558861 1 S px 6 -0.476378 1 S s
135 0.416532 5 H s 25 -0.327176 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612950D-01
MO Center= 1.2D+00, -3.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.820023 2 C s 84 -3.618672 3 Cl s
119 -3.612947 4 Cl s 50 2.071452 2 C px
87 -1.706095 3 Cl pz 122 1.426165 4 Cl pz
22 1.357197 1 S s 23 1.321651 1 S px
51 -1.292134 2 C py 120 1.165845 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634114D-01
MO Center= -1.6D+00, -5.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.104866 2 C s 22 -2.930140 1 S s
23 -2.509436 1 S px 136 -1.877737 5 H s
24 -1.678838 1 S py 51 -1.012740 2 C py
50 -0.842529 2 C px 84 -0.601320 3 Cl s
119 -0.603786 4 Cl s 25 -0.524947 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.709084D-01
MO Center= -2.1D+00, 7.0D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.424133 2 C s 22 -6.638678 1 S s
119 -2.947230 4 Cl s 84 -2.877856 3 Cl s
51 -2.607310 2 C py 136 1.332129 5 H s
24 -1.298765 1 S py 50 -1.169391 2 C px
19 -0.983340 1 S px 52 -0.807711 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714596D-01
MO Center= 8.0D-01, -9.3D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.488655 3 Cl s 119 -2.405065 4 Cl s
87 1.616171 3 Cl pz 52 1.527715 2 C pz
122 1.324962 4 Cl pz 85 -0.973591 3 Cl px
120 0.976637 4 Cl px 121 -0.891809 4 Cl py
25 0.651270 1 S pz 21 -0.450996 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.885911D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.253067 1 S pz 52 -2.049158 2 C pz
84 -1.561937 3 Cl s 119 1.556402 4 Cl s
21 -0.993476 1 S pz 87 -0.806283 3 Cl pz
24 -0.726182 1 S py 121 0.715766 4 Cl py
51 0.657510 2 C py 120 -0.552002 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072805D-01
MO Center= -2.5D-01, 4.3D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.425718 2 C s 22 -6.599295 1 S s
84 -4.212671 3 Cl s 119 -4.207474 4 Cl s
136 3.565460 5 H s 51 -3.407234 2 C py
24 3.293531 1 S py 50 1.440065 2 C px
23 -1.194141 1 S px 87 -1.196165 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186972D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.979770 2 C s 22 -2.784021 1 S s
84 -1.893327 3 Cl s 119 -1.892482 4 Cl s
51 -1.592051 2 C py 23 -1.391855 1 S px
85 1.223825 3 Cl px 120 1.223921 4 Cl px
45 -0.604431 2 C s 50 -0.568349 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303584D-01
MO Center= 6.4D-01, 2.3D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.381945 3 Cl py 121 -1.221811 4 Cl py
84 -0.702931 3 Cl s 119 0.692733 4 Cl s
122 -0.651358 4 Cl pz 82 -0.629254 3 Cl py
117 0.612424 4 Cl py 52 -0.449449 2 C pz
118 0.220219 4 Cl pz 87 0.187811 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341013D-01
MO Center= -5.3D-01, -4.1D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.488840 5 H s 22 -3.914730 1 S s
24 2.419670 1 S py 49 -1.560489 2 C s
121 1.184003 4 Cl py 20 -1.054914 1 S py
45 1.049607 2 C s 50 -1.011627 2 C px
87 0.999813 3 Cl pz 25 0.773474 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485890D-01
MO Center= 5.4D-01, 3.6D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.055372 2 C s 22 -8.550939 1 S s
51 -5.335679 2 C py 84 -4.977426 3 Cl s
119 -4.918232 4 Cl s 136 2.893790 5 H s
122 2.070825 4 Cl pz 23 -1.962725 1 S px
52 -1.758461 2 C pz 86 1.554447 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500257D-01
MO Center= -7.7D-02, 3.9D-01, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.392107 2 C pz 119 -1.855852 4 Cl s
84 1.696917 3 Cl s 120 1.386344 4 Cl px
85 -1.367180 3 Cl px 122 -1.277215 4 Cl pz
25 1.004129 1 S pz 87 -0.996473 3 Cl pz
86 0.884387 3 Cl py 51 -0.862277 2 C py
Vector 42 Occ=0.000000D+00 E= 2.572964D-01
MO Center= 7.4D-01, 6.0D-01, -1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.318241 2 C pz 119 -2.052831 4 Cl s
84 2.015419 3 Cl s 85 1.223035 3 Cl px
120 -1.213172 4 Cl px 25 -1.128476 1 S pz
121 -0.860019 4 Cl py 81 -0.774317 3 Cl px
116 0.775928 4 Cl px 51 -0.760857 2 C py
Vector 43 Occ=0.000000D+00 E= 2.609923D-01
MO Center= -3.4D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.820960 2 C s 84 -5.858369 3 Cl s
50 5.810962 2 C px 119 -5.835533 4 Cl s
51 -2.521932 2 C py 24 1.931768 1 S py
136 1.696156 5 H s 22 1.310342 1 S s
87 -1.170409 3 Cl pz 122 0.994843 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717311D-01
MO Center= -1.0D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.618613 1 S s 49 -11.041830 2 C s
23 3.427322 1 S px 136 -3.067695 5 H s
50 2.072175 2 C px 6 -1.467468 1 S s
51 1.431591 2 C py 45 1.005303 2 C s
119 0.970747 4 Cl s 84 0.960157 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821598D-01
MO Center= -8.7D-01, 3.3D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.032279 2 C s 22 -3.482251 1 S s
135 2.632163 5 H s 23 -1.930648 1 S px
136 -1.861648 5 H s 24 -1.833707 1 S py
20 1.656183 1 S py 119 -1.303823 4 Cl s
84 -1.295884 3 Cl s 121 -1.084254 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879561D-01
MO Center= -3.7D-02, 4.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.366476 2 C pz 84 3.907393 3 Cl s
119 -3.915037 4 Cl s 51 -1.726594 2 C py
121 -1.526713 4 Cl py 86 1.415963 3 Cl py
25 -1.270952 1 S pz 85 -1.242463 3 Cl px
120 1.242941 4 Cl px 48 -1.029151 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024596D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.476255 2 C s 84 -5.554392 3 Cl s
119 -5.544231 4 Cl s 50 5.081338 2 C px
24 2.761268 1 S py 51 -2.416934 2 C py
87 -1.756447 3 Cl pz 136 1.637646 5 H s
19 -1.627576 1 S px 122 1.377306 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288659D-01
MO Center= 3.4D-01, 1.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.460178 1 S s 84 -5.741388 3 Cl s
119 -5.750911 4 Cl s 50 4.239240 2 C px
23 3.089187 1 S px 87 -1.769531 3 Cl pz
120 1.373815 4 Cl px 85 1.353552 3 Cl px
19 1.264777 1 S px 121 -1.257382 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.397874D-01
MO Center= 5.0D-01, 1.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.445100 3 Cl s 119 -7.446912 4 Cl s
52 3.455997 2 C pz 87 2.524518 3 Cl pz
122 1.937146 4 Cl pz 121 -1.604171 4 Cl py
120 1.376816 4 Cl px 85 -1.350583 3 Cl px
51 -1.120508 2 C py 68 -0.995892 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735650D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.883292 2 C s 84 -13.618727 3 Cl s
119 -13.591139 4 Cl s 22 -9.947954 1 S s
51 -8.348212 2 C py 87 -3.041709 3 Cl pz
122 2.729875 4 Cl pz 52 -2.700102 2 C pz
120 2.193823 4 Cl px 85 2.162949 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788221D-01
MO Center= -1.8D+00, -6.8D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.793722 2 C s 22 -4.792810 1 S s
20 -2.388585 1 S py 84 -2.254104 3 Cl s
119 -2.250880 4 Cl s 51 -1.995764 2 C py
23 -1.967474 1 S px 24 1.926008 1 S py
136 1.296393 5 H s 19 1.238812 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962465D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.571181 1 S pz 25 -1.707167 1 S pz
18 -0.901526 1 S pz 20 -0.821778 1 S py
24 0.545279 1 S py 83 0.461450 3 Cl pz
118 0.453032 4 Cl pz 116 0.406454 4 Cl px
81 -0.398907 3 Cl px 17 0.288459 1 S py
Vector 53 Occ=0.000000D+00 E= 4.986085D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.733109 1 S px 22 2.509459 1 S s
49 2.302912 2 C s 84 -1.731557 3 Cl s
119 -1.726448 4 Cl s 50 1.644670 2 C px
20 1.041445 1 S py 23 -0.993517 1 S px
136 -0.945002 5 H s 24 -0.828606 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610845D-01
MO Center= -4.7D-02, -1.7D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.902073 3 Cl s 119 -1.587050 4 Cl s
87 1.151894 3 Cl pz 83 -1.074580 3 Cl pz
52 1.018001 2 C pz 21 0.910025 1 S pz
118 -0.900363 4 Cl pz 122 0.881439 4 Cl pz
48 -0.805251 2 C pz 116 -0.700653 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.621616D-01
MO Center= -5.9D-01, 2.9D-02, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.251987 2 C s 119 -7.261963 4 Cl s
84 -7.198956 3 Cl s 22 -4.588831 1 S s
51 -4.565749 2 C py 135 -2.526295 5 H s
20 -1.769286 1 S py 50 1.621242 2 C px
136 1.547424 5 H s 52 -1.459052 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792801D-01
MO Center= -9.7D-01, -4.7D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.723064 3 Cl s 119 -1.726401 4 Cl s
52 1.661898 2 C pz 117 -0.589044 4 Cl py
51 -0.536624 2 C py 32 -0.452711 1 S d -1
82 0.434316 3 Cl py 83 0.408552 3 Cl pz
120 0.305616 4 Cl px 85 -0.302882 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890963D-01
MO Center= 6.5D-01, -1.4D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.592406 1 S s 45 -1.407058 2 C s
83 1.202387 3 Cl pz 135 -1.082693 5 H s
118 -0.927664 4 Cl pz 117 0.754092 4 Cl py
116 -0.747554 4 Cl px 19 0.741102 1 S px
81 -0.734762 3 Cl px 49 -0.631315 2 C s
Vector 58 Occ=0.000000D+00 E= 6.072139D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.307910 3 Cl pz 118 1.255048 4 Cl pz
52 1.132044 2 C pz 119 -1.053457 4 Cl s
84 1.031972 3 Cl s 122 -0.675717 4 Cl pz
87 -0.512421 3 Cl pz 117 -0.492763 4 Cl py
86 0.448328 3 Cl py 80 -0.430082 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247776D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.491219 2 C s 84 -4.110805 3 Cl s
119 -4.102935 4 Cl s 135 -3.895345 5 H s
20 -3.223025 1 S py 51 -2.594866 2 C py
22 -2.164964 1 S s 136 1.953439 5 H s
24 1.696714 1 S py 21 -1.031012 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420395D-01
MO Center= 3.7D-01, -1.5D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.673912 2 C s 84 -2.605847 3 Cl s
119 -2.600576 4 Cl s 45 1.555153 2 C s
135 -1.478437 5 H s 51 -1.295019 2 C py
117 -1.294647 4 Cl py 83 -1.222832 3 Cl pz
22 0.992050 1 S s 20 -0.830343 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472462D-01
MO Center= 1.9D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.744920 2 C s 50 2.161870 2 C px
84 -2.144717 3 Cl s 119 -2.146812 4 Cl s
46 -1.561015 2 C px 6 -1.196510 1 S s
51 -1.011338 2 C py 122 0.918894 4 Cl pz
87 -0.867125 3 Cl pz 118 -0.827878 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506344D-01
MO Center= 4.6D-01, 1.7D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.265086 2 C s 135 -2.118249 5 H s
22 -1.970490 1 S s 136 1.932510 5 H s
20 -1.656534 1 S py 84 -1.276524 3 Cl s
119 -1.275966 4 Cl s 24 1.262612 1 S py
51 -1.265007 2 C py 81 -1.076597 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563399D-01
MO Center= 7.9D-01, 5.0D-02, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.456420 3 Cl px 116 -1.458788 4 Cl px
85 -1.177845 3 Cl px 120 1.176480 4 Cl px
83 0.670890 3 Cl pz 25 0.615930 1 S pz
78 -0.575398 3 Cl px 87 -0.576798 3 Cl pz
113 0.576655 4 Cl px 118 0.498689 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601113D-01
MO Center= 4.8D-01, 1.3D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.288407 2 C s 22 -3.867636 1 S s
84 -3.016445 3 Cl s 119 -3.026860 4 Cl s
51 -2.724801 2 C py 45 -1.474923 2 C s
135 -1.296557 5 H s 136 1.239249 5 H s
122 1.172273 4 Cl pz 82 -1.067010 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.626029D-01
MO Center= 7.1D-01, -3.6D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.499569 3 Cl py 117 -1.417315 4 Cl py
86 -1.157651 3 Cl py 52 -1.056879 2 C pz
121 1.036479 4 Cl py 48 0.715120 2 C pz
79 -0.668813 3 Cl py 118 -0.639717 4 Cl pz
84 -0.609376 3 Cl s 122 0.580116 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991565D-01
MO Center= 3.4D-01, 1.8D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.366081 2 C pz 52 -0.734537 2 C pz
83 0.638182 3 Cl pz 118 0.500875 4 Cl pz
93 0.441516 3 Cl d -2 47 -0.439002 2 C py
25 0.426931 1 S pz 117 -0.388116 4 Cl py
131 0.372094 4 Cl d 1 44 -0.355181 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063845D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.764161 2 C s 22 -4.236508 1 S s
136 1.846902 5 H s 84 -1.832101 3 Cl s
119 -1.831820 4 Cl s 51 -1.168637 2 C py
20 -0.971324 1 S py 24 0.917335 1 S py
6 0.911988 1 S s 23 -0.771238 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445388D-01
MO Center= 6.4D-01, 5.4D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.539721 2 C pz 84 0.523350 3 Cl s
117 -0.520993 4 Cl py 119 -0.523413 4 Cl s
97 0.488394 3 Cl d 2 129 0.436035 4 Cl d -1
83 0.381603 3 Cl pz 82 0.368179 3 Cl py
21 0.343936 1 S pz 86 -0.295885 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561839D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.468610 1 S s 49 3.445710 2 C s
84 -3.034971 3 Cl s 119 -3.032233 4 Cl s
50 1.122290 2 C px 46 1.103291 2 C px
136 -1.008324 5 H s 19 0.987653 1 S px
51 -0.858648 2 C py 6 -0.702715 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706183D-01
MO Center= 2.9D-01, 2.7D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.166350 3 Cl s 119 -2.156268 4 Cl s
48 1.751473 2 C pz 118 0.834379 4 Cl pz
83 0.753923 3 Cl pz 116 0.681830 4 Cl px
81 -0.672922 3 Cl px 87 0.601056 3 Cl pz
47 -0.563257 2 C py 44 -0.473495 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066777D-01
MO Center= -1.0D+00, -4.4D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.426977 2 C s 6 -2.670684 1 S s
84 -2.276278 3 Cl s 119 -2.277486 4 Cl s
22 1.740608 1 S s 50 1.642450 2 C px
46 -1.514065 2 C px 51 -1.364486 2 C py
5 1.063057 1 S s 24 0.717185 1 S py
Vector 72 Occ=0.000000D+00 E= 8.742950D-01
MO Center= -9.5D-02, -1.2D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.880912 1 S pz 83 -0.760508 3 Cl pz
119 0.732538 4 Cl s 81 -0.722334 3 Cl px
84 -0.716253 3 Cl s 116 0.712728 4 Cl px
25 -0.707342 1 S pz 48 -0.678061 2 C pz
85 0.609174 3 Cl px 120 -0.609901 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807222D-01
MO Center= -8.1D-02, 4.4D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.164886 2 C s 6 -2.741120 1 S s
46 -2.234682 2 C px 84 -1.340370 3 Cl s
119 -1.334105 4 Cl s 22 -1.241168 1 S s
51 -1.136068 2 C py 16 -0.800698 1 S px
19 -0.793279 1 S px 47 -0.726519 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913039D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.877723 2 C s 84 -6.051124 3 Cl s
119 -6.043753 4 Cl s 22 -2.574406 1 S s
51 -2.554913 2 C py 47 -2.102939 2 C py
6 -2.021502 1 S s 87 -1.404941 3 Cl pz
122 1.064198 4 Cl pz 120 0.950164 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.969035D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.605083 4 Cl s 84 1.593619 3 Cl s
48 0.891176 2 C pz 81 -0.705756 3 Cl px
116 0.707997 4 Cl px 122 0.558487 4 Cl pz
117 -0.551806 4 Cl py 96 0.510894 3 Cl d 1
87 0.491740 3 Cl pz 82 0.485029 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.577795D-01
MO Center= -3.1D-01, 3.8D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.147283 2 C s 119 -2.118019 4 Cl s
84 -2.082755 3 Cl s 50 1.609753 2 C px
24 1.239454 1 S py 45 1.149297 2 C s
20 -1.098607 1 S py 46 -1.092786 2 C px
134 -0.993578 5 H s 136 0.661190 5 H s
Vector 77 Occ=0.000000D+00 E= 9.656923D-01
MO Center= -1.4D-01, 3.1D-01, -9.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.279579 3 Cl s 119 -2.239872 4 Cl s
52 1.996078 2 C pz 48 -1.855609 2 C pz
68 -1.147301 3 Cl s 103 1.136138 4 Cl s
121 -0.646087 4 Cl py 51 -0.638299 2 C py
44 0.634265 2 C pz 21 0.629100 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.778772D-01
MO Center= -5.3D-01, 3.0D-02, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.508098 2 C s 84 -2.793633 3 Cl s
119 -2.786303 4 Cl s 6 -2.755534 1 S s
22 1.999800 1 S s 46 -1.723893 2 C px
50 1.649764 2 C px 134 1.246771 5 H s
45 1.200628 2 C s 135 -1.155682 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040405D+00
MO Center= -1.5D+00, -7.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.804465 2 C s 6 -4.837012 1 S s
84 -4.008882 3 Cl s 119 -3.999806 4 Cl s
22 -3.372142 1 S s 51 -3.101981 2 C py
5 2.059915 1 S s 19 -1.791928 1 S px
52 -0.998784 2 C pz 122 0.835733 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061829D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.311708 4 Cl s 84 1.295463 3 Cl s
142 1.083361 5 H pz 52 1.047547 2 C pz
48 -0.855286 2 C pz 32 0.555274 1 S d -1
118 0.543634 4 Cl pz 68 -0.488513 3 Cl s
103 0.485943 4 Cl s 82 -0.395964 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108846D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.462593 2 C s 84 -4.689838 3 Cl s
119 -4.683109 4 Cl s 51 -2.340281 2 C py
50 1.786531 2 C px 87 -1.218184 3 Cl pz
46 -1.135906 2 C px 6 -1.123332 1 S s
22 -1.097797 1 S s 140 -1.074975 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187017D+00
MO Center= -3.6D-01, 2.3D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.512118 2 C s 22 -6.594713 1 S s
45 -4.890911 2 C s 51 -2.731642 2 C py
6 2.602679 1 S s 23 -2.499146 1 S px
84 -2.305923 3 Cl s 119 -2.298923 4 Cl s
41 1.996511 2 C s 19 1.279646 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264811D+00
MO Center= -7.4D-02, 2.7D-01, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.808592 2 C s 22 -2.632980 1 S s
84 -2.096616 3 Cl s 119 -2.082638 4 Cl s
51 -1.572342 2 C py 47 -1.339424 2 C py
45 -0.793252 2 C s 62 -0.768517 2 C d 2
23 -0.752040 1 S px 103 -0.730150 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300813D+00
MO Center= 2.9D-01, 3.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.558874 4 Cl s 84 2.544450 3 Cl s
68 -1.736047 3 Cl s 103 1.734238 4 Cl s
67 1.453361 3 Cl s 102 -1.451507 4 Cl s
52 1.090958 2 C pz 87 0.953584 3 Cl pz
61 -0.842424 2 C d 1 122 0.779909 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311066D+00
MO Center= -8.7D-02, 2.8D-01, -9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.056552 3 Cl s 119 -1.048678 4 Cl s
67 0.960276 3 Cl s 102 -0.959324 4 Cl s
68 -0.895129 3 Cl s 103 0.894734 4 Cl s
59 -0.773463 2 C d -1 48 0.737975 2 C pz
87 0.564129 3 Cl pz 61 0.532177 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318134D+00
MO Center= 1.5D-02, 3.9D-01, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.844609 2 C s 60 -0.798604 2 C d 0
62 0.758894 2 C d 2 58 -0.572928 2 C d -2
68 0.550561 3 Cl s 103 0.549988 4 Cl s
81 -0.483769 3 Cl px 116 -0.483736 4 Cl px
45 -0.474004 2 C s 67 -0.446978 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445036D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.905969 2 C s 6 -3.998533 1 S s
68 -2.297487 3 Cl s 103 -2.290856 4 Cl s
47 -1.967621 2 C py 16 -1.683633 1 S px
41 -1.643175 2 C s 49 1.637864 2 C s
46 -1.387975 2 C px 67 1.307312 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507644D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.987811 2 C s 46 -3.329312 2 C px
17 -2.549476 1 S py 84 -2.278835 3 Cl s
119 -2.271294 4 Cl s 135 -1.919992 5 H s
141 -1.875611 5 H py 134 -1.832263 5 H s
68 1.631399 3 Cl s 103 1.616658 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529275D+00
MO Center= 1.1D-01, 4.7D-01, -3.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.599803 2 C pz 68 3.331271 3 Cl s
103 -3.340645 4 Cl s 61 -1.571319 2 C d 1
119 1.516694 4 Cl s 52 -1.507257 2 C pz
84 -1.507398 3 Cl s 83 1.219075 3 Cl pz
47 -1.158388 2 C py 67 -1.135025 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545848D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.912917 2 C s 6 3.005637 1 S s
22 -2.941905 1 S s 46 2.686459 2 C px
68 -2.655558 3 Cl s 103 -2.649089 4 Cl s
45 2.158326 2 C s 135 -2.129800 5 H s
141 -1.809487 5 H py 134 -1.533015 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918263D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.037477 1 S pz 15 -1.725077 1 S pz
21 -1.282403 1 S pz 48 -0.667988 2 C pz
25 0.663323 1 S pz 17 -0.653958 1 S py
14 0.553597 1 S py 20 0.411257 1 S py
12 0.393698 1 S pz 68 -0.349639 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978216D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.553493 2 C s 17 2.459827 1 S py
6 -2.115910 1 S s 84 -1.994833 3 Cl s
119 -1.992057 4 Cl s 16 -1.856179 1 S px
134 1.565401 5 H s 14 -1.459992 1 S py
20 -1.370989 1 S py 13 1.144511 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121161D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.704582 1 S s 16 2.610923 1 S px
45 -2.400487 2 C s 17 2.258685 1 S py
6 2.087188 1 S s 46 1.558173 2 C px
13 -1.480975 1 S px 49 1.191391 2 C s
14 -1.085874 1 S py 50 -1.071611 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402803D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.755743 1 S d -1 32 -0.572172 1 S d -1
84 0.544280 3 Cl s 29 0.532590 1 S d 1
119 -0.531553 4 Cl s 28 0.466762 1 S d 0
52 0.420665 2 C pz 34 -0.393815 1 S d 1
33 -0.351866 1 S d 0 30 0.263289 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406555D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.053008 2 C s 6 1.080546 1 S s
134 -0.903080 5 H s 119 -0.832267 4 Cl s
84 -0.825688 3 Cl s 28 0.735031 1 S d 0
33 -0.674973 1 S d 0 51 -0.620149 2 C py
27 -0.599327 1 S d -1 32 0.591868 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428334D+00
MO Center= -1.2D+00, -8.6D-02, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.767169 1 S d 1 34 -0.603017 1 S d 1
75 0.491937 3 Cl px 110 -0.491174 4 Cl px
27 -0.470204 1 S d -1 78 -0.471834 3 Cl px
113 0.470924 4 Cl px 32 0.380704 1 S d -1
48 -0.335434 2 C pz 81 0.311062 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470276D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.244261 3 Cl py 76 1.169889 3 Cl py
115 1.132977 4 Cl pz 112 -1.058622 4 Cl pz
82 0.786214 3 Cl py 118 -0.750245 4 Cl pz
114 0.719498 4 Cl py 111 -0.681334 4 Cl py
78 0.603006 3 Cl px 113 -0.593254 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482021D+00
MO Center= 6.4D-01, 3.7D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.096775 4 Cl py 79 1.054923 3 Cl py
111 -1.029888 4 Cl py 49 0.992873 2 C s
76 -0.989902 3 Cl py 78 0.832913 3 Cl px
113 0.831622 4 Cl px 75 -0.777744 3 Cl px
110 -0.776567 4 Cl px 117 -0.659794 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501076D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.837814 1 S d 2 30 0.766258 1 S d 2
45 0.662089 2 C s 16 -0.540473 1 S px
47 -0.517700 2 C py 6 -0.489512 1 S s
26 -0.474570 1 S d -2 49 -0.446280 2 C s
134 -0.411102 5 H s 31 0.388568 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506082D+00
MO Center= 6.0D-01, 5.7D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.265244 4 Cl py 80 1.182128 3 Cl pz
111 1.125317 4 Cl py 77 -1.041841 3 Cl pz
79 0.704428 3 Cl py 117 0.677189 4 Cl py
76 -0.633208 3 Cl py 83 -0.626402 3 Cl pz
115 0.554114 4 Cl pz 112 -0.481523 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518913D+00
MO Center= 4.6D-01, -8.5D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.012759 2 C s 22 -1.078273 1 S s
78 -1.051868 3 Cl px 113 -1.048273 4 Cl px
75 0.952636 3 Cl px 110 0.949120 4 Cl px
79 0.875718 3 Cl py 76 -0.808134 3 Cl py
84 -0.702317 3 Cl s 119 -0.701651 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569084D+00
MO Center= 2.2D-03, -6.1D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.422582 2 C s 134 1.343803 5 H s
17 1.075222 1 S py 46 0.916021 2 C px
80 -0.820385 3 Cl pz 115 0.751012 4 Cl pz
45 -0.717811 2 C s 77 0.703161 3 Cl pz
31 0.677162 1 S d -2 112 -0.651455 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599682D+00
MO Center= 6.8D-01, 2.9D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.985454 4 Cl px 78 -0.976106 3 Cl px
48 0.943761 2 C pz 52 -0.925242 2 C pz
84 -0.910740 3 Cl s 119 0.909857 4 Cl s
80 0.795415 3 Cl pz 110 -0.775984 4 Cl px
75 0.768902 3 Cl px 115 0.729752 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605610D+00
MO Center= 1.3D-01, 5.7D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.416976 2 C s 84 -1.432979 3 Cl s
119 -1.433558 4 Cl s 50 0.961747 2 C px
134 -0.910049 5 H s 46 -0.864664 2 C px
17 -0.848225 1 S py 31 -0.778299 1 S d -2
51 -0.694164 2 C py 24 0.662599 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618098D+00
MO Center= 3.8D-01, -2.1D-02, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331478 1 S s 49 -1.239689 2 C s
80 -0.658818 3 Cl pz 114 -0.579804 4 Cl py
77 0.552574 3 Cl pz 31 -0.516021 1 S d -2
135 -0.509452 5 H s 111 0.491705 4 Cl py
92 0.447318 3 Cl d 2 45 0.412881 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620200D+00
MO Center= 7.1D-01, 1.4D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.590475 3 Cl d 2 78 0.485714 3 Cl px
113 -0.483937 4 Cl px 127 -0.435421 4 Cl d 2
75 -0.401250 3 Cl px 126 -0.402197 4 Cl d 1
97 -0.398372 3 Cl d 2 110 0.399382 4 Cl px
91 -0.391302 3 Cl d 1 124 0.390849 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632679D+00
MO Center= 5.7D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.843102 2 C pz 113 0.687067 4 Cl px
78 -0.683290 3 Cl px 110 -0.536232 4 Cl px
75 0.533526 3 Cl px 89 0.440323 3 Cl d -1
88 0.418352 3 Cl d -2 124 0.415472 4 Cl d -1
68 0.383645 3 Cl s 103 -0.383385 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695855D+00
MO Center= 1.0D-01, 7.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.513634 2 C s 45 1.474221 2 C s
17 -1.294634 1 S py 134 -1.189930 5 H s
84 1.064224 3 Cl s 119 1.062232 4 Cl s
46 -0.977067 2 C px 6 -0.949968 1 S s
16 -0.941843 1 S px 31 -0.786972 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713571D+00
MO Center= 5.9D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565899 4 Cl d 2 89 0.501414 3 Cl d -1
48 -0.483160 2 C pz 132 -0.433622 4 Cl d 2
94 -0.396602 3 Cl d -1 84 0.377501 3 Cl s
119 -0.376217 4 Cl s 88 -0.350443 3 Cl d -2
29 0.339424 1 S d 1 126 -0.337944 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740646D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.590094 2 C s 6 -1.742748 1 S s
22 -1.722608 1 S s 84 -1.322169 3 Cl s
119 -1.321320 4 Cl s 47 -1.096239 2 C py
51 -0.944102 2 C py 45 0.920445 2 C s
16 -0.858904 1 S px 134 0.767413 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753010D+00
MO Center= 6.2D-01, 1.1D-01, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.621261 2 C s 84 -2.382757 3 Cl s
119 -2.379490 4 Cl s 6 -1.344339 1 S s
46 -1.328428 2 C px 51 -1.141544 2 C py
50 1.014101 2 C px 134 0.893697 5 H s
135 -0.795263 5 H s 20 -0.686892 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788505D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.247476 2 C pz 68 0.642649 3 Cl s
103 -0.643097 4 Cl s 52 -0.635814 2 C pz
125 -0.587059 4 Cl d 0 115 0.525418 4 Cl pz
80 0.491122 3 Cl pz 130 0.482187 4 Cl d 0
84 -0.445300 3 Cl s 119 0.445282 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.805645D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.226327 2 C pz 68 0.834022 3 Cl s
103 -0.836129 4 Cl s 83 0.666657 3 Cl pz
84 0.594585 3 Cl s 119 -0.595444 4 Cl s
90 -0.581797 3 Cl d 0 95 0.544794 3 Cl d 0
118 0.509359 4 Cl pz 124 -0.490232 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856529D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.415759 5 H s 6 -2.018968 1 S s
49 1.966149 2 C s 45 1.795990 2 C s
133 -1.144461 5 H s 135 -1.089253 5 H s
84 -1.071172 3 Cl s 119 -1.068736 4 Cl s
47 -0.839358 2 C py 19 -0.758070 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942143D+00
MO Center= -2.4D-01, -3.2D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.691235 2 C s 134 -2.529571 5 H s
45 2.323439 2 C s 17 -1.514318 1 S py
68 -1.361121 3 Cl s 103 -1.357780 4 Cl s
47 -1.231477 2 C py 22 -1.154591 1 S s
141 -0.931782 5 H py 133 0.878001 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184800D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.874960 2 C s 45 3.580783 2 C s
6 -1.661466 1 S s 22 1.656341 1 S s
43 -1.585325 2 C py 16 -1.406363 1 S px
39 1.077024 2 C py 84 1.040857 3 Cl s
119 1.038826 4 Cl s 68 -0.808113 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367010D+00
MO Center= -8.0D-02, 5.1D-01, -1.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795479 2 C px 103 -1.201827 4 Cl s
68 -1.193815 3 Cl s 38 -1.162008 2 C px
6 1.042229 1 S s 80 -1.018637 3 Cl pz
45 0.960649 2 C s 16 0.858980 1 S px
46 0.823591 2 C px 115 0.802381 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380423D+00
MO Center= 2.9D-02, 5.4D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.629659 2 C pz 68 1.562393 3 Cl s
103 -1.552512 4 Cl s 80 1.149341 3 Cl pz
40 -1.098229 2 C pz 61 -1.069267 2 C d 1
48 0.972114 2 C pz 113 0.858506 4 Cl px
78 -0.850093 3 Cl px 115 0.817100 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586674D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.927595 2 C s 57 -1.014277 2 C d 2
45 -0.771579 2 C s 62 0.727798 2 C d 2
84 -0.702097 3 Cl s 119 -0.701285 4 Cl s
22 -0.664857 1 S s 51 -0.518714 2 C py
47 0.439229 2 C py 54 0.415563 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639229D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.873910 2 C d 0 46 0.631954 2 C px
49 -0.616393 2 C s 58 -0.605315 2 C d -2
60 -0.508279 2 C d 0 80 -0.510286 3 Cl pz
103 -0.496787 4 Cl s 68 -0.488955 3 Cl s
115 0.479581 4 Cl pz 119 0.450068 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642168D+00
MO Center= -1.4D-01, 6.6D-01, 2.7D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.894849 2 C pz 68 0.794459 3 Cl s
59 -0.784457 2 C d -1 103 -0.785844 4 Cl s
54 0.701094 2 C d -1 56 -0.701334 2 C d 1
113 0.489049 4 Cl px 78 -0.485199 3 Cl px
60 -0.480888 2 C d 0 80 0.452351 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729172D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.686337 2 C px 6 1.555877 1 S s
58 -1.156187 2 C d -2 53 1.035118 2 C d -2
22 -0.835007 1 S s 16 0.749828 1 S px
68 -0.737155 3 Cl s 103 -0.733551 4 Cl s
84 0.694405 3 Cl s 119 0.692211 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739800D+00
MO Center= -1.7D-01, 6.3D-01, 2.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.063029 2 C pz 56 0.805528 2 C d 1
61 -0.708665 2 C d 1 54 0.665044 2 C d -1
103 -0.645791 4 Cl s 68 0.638030 3 Cl s
59 -0.601085 2 C d -1 55 0.421629 2 C d 0
60 -0.379563 2 C d 0 47 -0.342025 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937169D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188963 5 H pz 142 -0.785750 5 H pz
119 0.628447 4 Cl s 84 -0.624958 3 Cl s
138 -0.381808 5 H py 52 -0.350244 2 C pz
141 0.252476 5 H py 21 0.231152 1 S pz
118 -0.147368 4 Cl pz 83 -0.131327 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997731D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.561328 2 C s 6 -1.610361 1 S s
137 1.086507 5 H px 84 -1.010753 3 Cl s
119 -1.009857 4 Cl s 140 -0.831224 5 H px
141 0.738869 5 H py 135 0.695921 5 H s
138 -0.609297 5 H py 51 -0.574647 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087952D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.871203 2 C s 84 -1.816045 3 Cl s
119 -1.812972 4 Cl s 22 -1.308323 1 S s
135 -1.223085 5 H s 141 -1.144513 5 H py
51 -1.130479 2 C py 138 1.067326 5 H py
137 0.584804 5 H px 47 -0.548699 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266419D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015911 1 S s 49 -2.826786 2 C s
3 -2.562214 1 S s 5 -1.886800 1 S s
84 1.075705 3 Cl s 119 1.074739 4 Cl s
6 0.990738 1 S s 51 0.720877 2 C py
2 0.456619 1 S s 134 0.341144 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012387D+01
MO Center= 8.0D-01, 7.2D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.261450 4 Cl s 66 2.232774 3 Cl s
100 1.905503 4 Cl s 65 -1.881357 3 Cl s
102 1.433490 4 Cl s 67 -1.414884 3 Cl s
103 -1.156035 4 Cl s 68 1.139144 3 Cl s
84 -1.127390 3 Cl s 119 1.126696 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012462D+01
MO Center= 8.0D-01, 8.2D-02, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.265312 3 Cl s 101 2.236635 4 Cl s
49 -2.019713 2 C s 65 -1.906261 3 Cl s
100 -1.882111 4 Cl s 22 1.586743 1 S s
67 -1.476216 3 Cl s 102 -1.457978 4 Cl s
68 1.361939 3 Cl s 103 1.346911 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769613D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312462 1 S pz 9 -1.154844 1 S pz
15 -0.912226 1 S pz 18 0.593670 1 S pz
11 -0.421097 1 S py 8 0.370526 1 S py
21 -0.343802 1 S pz 14 0.292683 1 S py
17 -0.190467 1 S py 25 0.183304 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778461D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.435331 2 C s 11 1.088638 1 S py
8 -0.952327 1 S py 14 -0.790624 1 S py
10 -0.785192 1 S px 17 0.692742 1 S py
7 0.686594 1 S px 13 0.570397 1 S px
84 -0.569150 3 Cl s 119 -0.568426 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794130D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161658 1 S px 7 -1.003571 1 S px
16 0.933452 1 S px 13 -0.920957 1 S px
45 -0.884086 2 C s 11 0.760390 1 S py
6 0.736522 1 S s 17 0.698654 1 S py
22 -0.693057 1 S s 8 -0.656936 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365679D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182428 2 C s 36 2.026386 2 C s
49 1.939826 2 C s 45 -0.852203 2 C s
22 -0.809111 1 S s 41 0.586014 2 C s
84 -0.545501 3 Cl s 119 -0.545110 4 Cl s
51 -0.407242 2 C py 23 -0.278078 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612668D+01
MO Center= 8.0D-01, 7.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.140484 3 Cl py 70 2.118461 3 Cl py
109 -1.899665 4 Cl pz 106 -1.879942 4 Cl pz
76 -1.502654 3 Cl py 112 1.331582 4 Cl pz
108 -1.274470 4 Cl py 105 -1.261483 4 Cl py
111 0.896134 4 Cl py 72 -0.845448 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619545D+01
MO Center= 8.0D-01, 7.7D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.230997 3 Cl py 70 2.209474 3 Cl py
108 2.168116 4 Cl py 105 2.147241 4 Cl py
76 -1.574258 3 Cl py 111 -1.530425 4 Cl py
49 0.901702 2 C s 79 0.831798 3 Cl py
114 0.810274 4 Cl py 109 0.802247 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621247D+01
MO Center= 7.9D-01, 7.8D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.763456 4 Cl py 105 -1.746753 4 Cl py
72 1.626059 3 Cl px 69 1.610616 3 Cl px
107 -1.615438 4 Cl px 104 -1.600096 4 Cl px
74 1.398963 3 Cl pz 71 1.385603 3 Cl pz
111 1.246401 4 Cl py 73 1.160951 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625130D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.084619 3 Cl px 69 2.065575 3 Cl px
107 2.071533 4 Cl px 104 2.052605 4 Cl px
75 -1.476778 3 Cl px 110 -1.467452 4 Cl px
109 -1.262860 4 Cl pz 106 -1.251573 4 Cl pz
73 -0.948821 3 Cl py 70 -0.940223 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701548D+01
MO Center= 7.8D-01, 9.2D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.866070 3 Cl pz 74 1.869470 3 Cl pz
104 1.661893 4 Cl px 107 1.665039 4 Cl px
69 -1.638703 3 Cl px 72 -1.641803 3 Cl px
106 1.479534 4 Cl pz 109 1.482331 4 Cl pz
77 -1.415570 3 Cl pz 110 -1.258193 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727368D+01
MO Center= 7.8D-01, 9.0D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.272547 3 Cl pz 74 2.272011 3 Cl pz
106 -1.978735 4 Cl pz 109 -1.978328 4 Cl pz
77 -1.742929 3 Cl pz 112 1.516643 4 Cl pz
80 1.182088 3 Cl pz 45 -1.103079 2 C s
105 1.108193 4 Cl py 108 1.107856 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895681D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880638 1 S s 1 -1.538789 1 S s
3 -1.365229 1 S s 4 0.911460 1 S s
49 -0.636539 2 C s 5 -0.415434 1 S s
84 0.250188 3 Cl s 119 0.249947 4 Cl s
6 0.228570 1 S s 51 0.163278 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162249D+02
MO Center= 7.9D-01, 7.7D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.354902 3 Cl s 99 -1.357612 4 Cl s
63 -1.089604 3 Cl s 98 1.091784 4 Cl s
65 -1.027178 3 Cl s 100 1.029230 4 Cl s
66 0.701075 3 Cl s 101 -0.702471 4 Cl s
67 -0.326137 3 Cl s 102 0.326786 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 7.9D-01, 7.9D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.357689 3 Cl s 99 1.354978 4 Cl s
63 -1.091801 3 Cl s 98 -1.089621 4 Cl s
65 -1.029722 3 Cl s 100 -1.027663 4 Cl s
66 0.703817 3 Cl s 101 0.702406 4 Cl s
49 -0.453514 2 C s 22 0.364369 1 S s
center of mass
--------------
x = -0.07412897 y = 0.12446991 z = -0.30858703
moments of inertia (a.u.)
------------------
567.571204782048 -46.171209359557 -15.035526729163
-46.171209359557 1008.268653227990 147.260399472703
-15.035526729163 147.260399472703 598.997675077264
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.006809 3.546985 3.546985 -7.087160
1 0 1 0 -0.729863 -3.215003 -3.215003 5.700144
1 0 0 1 0.113582 9.066817 9.066817 -18.020052
2 2 0 0 -42.104758 -151.936372 -151.936372 261.767986
2 1 1 0 0.440662 -12.710683 -12.710683 25.862027
2 1 0 1 0.131887 -5.346828 -5.346828 10.825543
2 0 2 0 -38.915802 -41.049948 -41.049948 43.184094
2 0 1 1 1.532265 36.810779 36.810779 -72.089294
2 0 0 2 -42.446737 -142.999353 -142.999353 243.551969
Line search:
step= 0.90 grad=-5.0D-07 hess=-3.7D-06 energy= -1357.286866 mode=accept
new step= 0.90 predicted energy= -1357.286866
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76157684 -0.14455496 -0.22065349
2 C 6.0000 -0.18993503 0.67929765 0.03474696
3 Cl 17.0000 0.78526043 0.52650557 -1.55882638
4 Cl 17.0000 0.80244116 -0.37085832 1.22996637
5 H 1.0000 -1.41645148 -1.39252346 -0.62320768
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.9391673026
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.0871602459 5.7001439112 -18.0200524725
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 762.1
Time prior to 1st pass: 762.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868657406 -1.61D+03 2.03D-06 1.58D-08 763.5
d= 0,ls=0.0,diis 2 -1357.2868657392 1.34D-09 1.01D-06 2.99D-08 764.8
Total DFT energy = -1357.286865739223
One electron energy = -2380.536023210403
Coulomb energy = 862.380504713448
Exchange-Corr. energy = -88.070514544901
Nuclear repulsion energy = 248.939167302634
Numeric. integr. density = 58.000004178495
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024809D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972692D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045044D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029379 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622700D+00
MO Center= 7.8D-01, 5.2D-01, -1.5D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.614517 3 Cl s 65 0.495067 3 Cl s
64 -0.326459 3 Cl s 63 -0.121670 3 Cl s
67 0.050144 3 Cl s 101 -0.044148 4 Cl s
100 -0.035567 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622647D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.614517 4 Cl s 100 0.495068 4 Cl s
99 -0.326459 4 Cl s 98 -0.121670 4 Cl s
102 0.050172 4 Cl s 66 0.044149 3 Cl s
65 0.035567 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092485D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598029 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046399 1 S s 49 0.037257 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347062D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059529 3 Cl pz 69 -0.634576 3 Cl px
74 0.287212 3 Cl pz 72 -0.172019 3 Cl px
70 0.087524 3 Cl py 77 0.039553 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347009D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.802658 4 Cl pz 105 -0.686632 4 Cl py
104 0.645930 4 Cl px 109 0.217583 4 Cl pz
108 -0.186127 4 Cl py 107 0.175097 4 Cl px
112 0.029951 4 Cl pz 111 -0.025649 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341552D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917436 3 Cl px 71 0.597399 3 Cl pz
70 -0.580162 3 Cl py 72 0.248593 3 Cl px
74 0.161875 3 Cl pz 73 -0.157203 3 Cl py
75 0.033145 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341500D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.909397 4 Cl px 106 -0.833145 4 Cl pz
107 0.246415 4 Cl px 109 -0.225754 4 Cl pz
105 -0.118433 4 Cl py 110 0.032854 4 Cl px
108 -0.032090 4 Cl py 112 -0.030102 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341424D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091250 3 Cl py 69 0.538706 3 Cl px
73 0.295687 3 Cl py 71 0.232488 3 Cl pz
72 0.145972 3 Cl px 74 0.062993 3 Cl pz
76 0.039430 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341373D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.024169 4 Cl py 104 0.538831 4 Cl px
106 0.442519 4 Cl pz 108 0.277509 4 Cl py
107 0.146005 4 Cl px 109 0.119908 4 Cl pz
111 0.037014 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014182D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642962 1 S py 8 0.343864 1 S py
10 0.215923 1 S px 12 0.205212 1 S pz
7 0.115518 1 S px 9 0.109750 1 S pz
14 0.050932 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011122D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674979 1 S px 7 0.361334 1 S px
11 -0.204646 1 S py 8 -0.109517 1 S py
12 -0.069553 1 S pz 13 0.052570 1 S px
9 -0.037222 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007891D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675090 1 S pz 9 0.361694 1 S pz
11 -0.216758 1 S py 8 -0.116133 1 S py
15 0.050547 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.826678D-01
MO Center= 3.2D-01, 1.7D-01, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342745 3 Cl s 102 0.341895 4 Cl s
68 0.314351 3 Cl s 103 0.313580 4 Cl s
49 -0.290317 2 C s 41 0.238228 2 C s
66 -0.233139 3 Cl s 101 -0.232566 4 Cl s
5 0.176061 1 S s 22 0.131498 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117571D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441103 3 Cl s 102 -0.441800 4 Cl s
68 0.401852 3 Cl s 103 -0.402498 4 Cl s
66 -0.295413 3 Cl s 101 0.295885 4 Cl s
65 -0.146886 3 Cl s 100 0.147122 4 Cl s
64 0.074608 3 Cl s 99 -0.074728 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.561109D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543555 1 S s 6 0.344191 1 S s
4 -0.311591 1 S s 67 -0.204748 3 Cl s
102 -0.204851 4 Cl s 68 -0.193590 3 Cl s
103 -0.193672 4 Cl s 3 -0.168639 1 S s
66 0.136153 3 Cl s 101 0.136222 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636308D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367761 2 C s 45 0.323826 2 C s
49 -0.231165 2 C s 5 -0.226794 1 S s
68 -0.196387 3 Cl s 103 -0.196128 4 Cl s
6 -0.176589 1 S s 67 -0.177291 3 Cl s
102 -0.177078 4 Cl s 17 0.139565 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266704D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295311 1 S py 80 -0.182566 3 Cl pz
134 -0.176971 5 H s 42 -0.172712 2 C px
115 0.169843 4 Cl pz 14 0.160216 1 S py
6 0.132523 1 S s 71 0.119157 3 Cl pz
46 -0.117344 2 C px 133 -0.117718 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930844D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233749 4 Cl px 78 0.232028 3 Cl px
44 0.204791 2 C pz 80 -0.190564 3 Cl pz
114 0.155550 4 Cl py 48 0.154688 2 C pz
104 0.149476 4 Cl px 69 -0.148350 3 Cl px
18 0.138049 1 S pz 40 0.123907 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658461D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293893 2 C s 16 0.269195 1 S px
6 -0.226220 1 S s 114 -0.224226 4 Cl py
79 -0.189276 3 Cl py 5 -0.160254 1 S s
22 -0.156660 1 S s 13 0.144304 1 S px
105 0.140927 4 Cl py 117 -0.132528 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.327101D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264753 3 Cl py 115 0.254681 4 Cl pz
49 -0.216655 2 C s 82 0.169683 3 Cl py
6 -0.165785 1 S s 70 -0.164539 3 Cl py
78 -0.162524 3 Cl px 106 -0.160497 4 Cl pz
113 -0.160447 4 Cl px 118 0.160417 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027854D-01
MO Center= 5.6D-01, 4.0D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344383 4 Cl py 79 -0.304902 3 Cl py
117 0.233655 4 Cl py 82 -0.214294 3 Cl py
105 -0.210556 4 Cl py 70 0.187703 3 Cl py
80 -0.163916 3 Cl pz 111 0.158382 4 Cl py
78 -0.156699 3 Cl px 113 0.155466 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817923D-01
MO Center= -1.7D-01, 4.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308545 1 S px 78 0.303312 3 Cl px
113 0.304140 4 Cl px 81 0.215623 3 Cl px
116 0.216081 4 Cl px 69 -0.186916 3 Cl px
104 -0.187437 4 Cl px 6 -0.171591 1 S s
13 0.160171 1 S px 19 0.155316 1 S px
Vector 27 Occ=2.000000D+00 E=-1.740013D-01
MO Center= 7.1D-01, 1.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379134 4 Cl pz 80 0.283364 3 Cl pz
118 0.273532 4 Cl pz 79 -0.251848 3 Cl py
106 -0.230827 4 Cl pz 83 0.200457 3 Cl pz
82 -0.187036 3 Cl py 112 0.174488 4 Cl pz
71 -0.172914 3 Cl pz 78 0.158367 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289961D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503271 1 S pz 21 0.346905 1 S pz
15 0.242232 1 S pz 78 -0.199594 3 Cl px
113 0.199658 4 Cl px 12 -0.166946 1 S pz
17 -0.161617 1 S py 81 -0.154385 3 Cl px
116 0.154260 4 Cl px 69 0.121637 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.916665D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388637 2 C s 47 0.307741 2 C py
43 0.267146 2 C py 49 0.258791 2 C s
22 -0.244777 1 S s 41 0.241781 2 C s
114 -0.226649 4 Cl py 79 -0.195387 3 Cl py
117 -0.187952 4 Cl py 39 0.182542 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292921D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.435121 1 S s 136 -3.872506 5 H s
49 -2.299951 2 C s 23 1.792544 1 S px
24 -0.987199 1 S py 51 0.602730 2 C py
19 -0.558858 1 S px 6 -0.476378 1 S s
135 0.416533 5 H s 25 -0.327180 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612960D-01
MO Center= 1.2D+00, -3.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.816904 2 C s 84 -3.617931 3 Cl s
119 -3.613202 4 Cl s 50 2.071915 2 C px
87 -1.705618 3 Cl pz 122 1.426337 4 Cl pz
22 1.358684 1 S s 23 1.323047 1 S px
51 -1.291743 2 C py 120 1.166044 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634126D-01
MO Center= -1.6D+00, -5.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.107657 2 C s 22 -2.928876 1 S s
23 -2.508691 1 S px 136 -1.877676 5 H s
24 -1.678388 1 S py 51 -1.013312 2 C py
50 -0.841277 2 C px 84 -0.603111 3 Cl s
119 -0.605771 4 Cl s 25 -0.524806 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.709087D-01
MO Center= -2.1D+00, 7.0D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.424474 2 C s 22 -6.638940 1 S s
119 -2.944894 4 Cl s 84 -2.880088 3 Cl s
51 -2.606881 2 C py 136 1.331927 5 H s
24 -1.298794 1 S py 50 -1.169557 2 C px
19 -0.983318 1 S px 52 -0.809151 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714600D-01
MO Center= 8.0D-01, -9.2D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.486775 3 Cl s 119 -2.406886 4 Cl s
87 1.616219 3 Cl pz 52 1.527002 2 C pz
122 1.325062 4 Cl pz 85 -0.973360 3 Cl px
120 0.976863 4 Cl px 121 -0.891603 4 Cl py
25 0.650912 1 S pz 21 -0.450900 1 S pz
Vector 35 Occ=0.000000D+00 E= 1.885914D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.253033 1 S pz 52 -2.049205 2 C pz
84 -1.561964 3 Cl s 119 1.556638 4 Cl s
21 -0.993468 1 S pz 87 -0.806390 3 Cl pz
24 -0.726328 1 S py 121 0.715817 4 Cl py
51 0.657688 2 C py 120 -0.552048 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072813D-01
MO Center= -2.5D-01, 4.3D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.426900 2 C s 22 -6.599777 1 S s
84 -4.213053 3 Cl s 119 -4.207802 4 Cl s
136 3.565475 5 H s 51 -3.407479 2 C py
24 3.293489 1 S py 50 1.440121 2 C px
23 -1.194352 1 S px 87 -1.196259 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186981D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.978887 2 C s 22 -2.783776 1 S s
84 -1.893013 3 Cl s 119 -1.892120 4 Cl s
51 -1.591795 2 C py 23 -1.391743 1 S px
85 1.223722 3 Cl px 120 1.223984 4 Cl px
45 -0.604398 2 C s 50 -0.568497 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303591D-01
MO Center= 6.4D-01, 2.3D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.381714 3 Cl py 121 -1.222085 4 Cl py
84 -0.702290 3 Cl s 119 0.693344 4 Cl s
122 -0.651473 4 Cl pz 82 -0.629190 3 Cl py
117 0.612580 4 Cl py 52 -0.449139 2 C pz
118 0.220136 4 Cl pz 87 0.187718 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341025D-01
MO Center= -5.3D-01, -4.1D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.489178 5 H s 22 -3.915431 1 S s
24 2.419801 1 S py 49 -1.559468 2 C s
121 1.183721 4 Cl py 20 -1.054967 1 S py
45 1.049586 2 C s 50 -1.011577 2 C px
87 0.999640 3 Cl pz 25 0.773684 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485897D-01
MO Center= 5.4D-01, 3.6D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.055396 2 C s 22 -8.550456 1 S s
51 -5.335029 2 C py 84 -4.978835 3 Cl s
119 -4.916931 4 Cl s 136 2.893401 5 H s
122 2.071589 4 Cl pz 23 -1.962744 1 S px
52 -1.760230 2 C pz 86 1.553864 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500283D-01
MO Center= -7.7D-02, 3.9D-01, -8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.390857 2 C pz 119 -1.858699 4 Cl s
84 1.693683 3 Cl s 120 1.387395 4 Cl px
85 -1.366978 3 Cl px 122 -1.275949 4 Cl pz
25 1.004510 1 S pz 87 -0.997500 3 Cl pz
86 0.885280 3 Cl py 51 -0.865478 2 C py
Vector 42 Occ=0.000000D+00 E= 2.572982D-01
MO Center= 7.4D-01, 6.0D-01, -2.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.319102 2 C pz 119 -2.053453 4 Cl s
84 2.016218 3 Cl s 85 1.222726 3 Cl px
120 -1.212609 4 Cl px 25 -1.128328 1 S pz
121 -0.860019 4 Cl py 81 -0.774314 3 Cl px
116 0.775846 4 Cl px 51 -0.761425 2 C py
Vector 43 Occ=0.000000D+00 E= 2.609947D-01
MO Center= -3.4D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.820833 2 C s 84 -5.858296 3 Cl s
50 5.811104 2 C px 119 -5.835670 4 Cl s
51 -2.521904 2 C py 24 1.931808 1 S py
136 1.696131 5 H s 22 1.310567 1 S s
87 -1.170394 3 Cl pz 122 0.994858 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717321D-01
MO Center= -1.0D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.618636 1 S s 49 -11.041600 2 C s
23 3.427380 1 S px 136 -3.067562 5 H s
50 2.072368 2 C px 6 -1.467465 1 S s
51 1.431715 2 C py 45 1.005376 2 C s
119 0.970853 4 Cl s 84 0.959597 3 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821607D-01
MO Center= -8.7D-01, 3.3D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.031633 2 C s 22 -3.482053 1 S s
135 2.632156 5 H s 23 -1.930576 1 S px
136 -1.861601 5 H s 24 -1.833659 1 S py
20 1.656168 1 S py 119 -1.303733 4 Cl s
84 -1.295589 3 Cl s 121 -1.084269 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879605D-01
MO Center= -3.7D-02, 4.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.366114 2 C pz 84 3.906914 3 Cl s
119 -3.914870 4 Cl s 51 -1.726534 2 C py
121 -1.526585 4 Cl py 86 1.415880 3 Cl py
25 -1.270886 1 S pz 85 -1.242420 3 Cl px
120 1.242873 4 Cl px 48 -1.029226 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024638D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.476371 2 C s 84 -5.554242 3 Cl s
119 -5.543906 4 Cl s 50 5.080996 2 C px
24 2.761182 1 S py 51 -2.416942 2 C py
87 -1.756425 3 Cl pz 136 1.637674 5 H s
19 -1.627623 1 S px 122 1.377260 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288670D-01
MO Center= 3.4D-01, 1.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.459982 1 S s 84 -5.740640 3 Cl s
119 -5.752134 4 Cl s 50 4.239337 2 C px
23 3.089140 1 S px 87 -1.769266 3 Cl pz
120 1.374006 4 Cl px 85 1.353413 3 Cl px
19 1.264744 1 S px 121 -1.257637 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.397883D-01
MO Center= 5.0D-01, 1.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.445947 3 Cl s 119 -7.446080 4 Cl s
52 3.456012 2 C pz 87 2.524778 3 Cl pz
122 1.936965 4 Cl pz 121 -1.604012 4 Cl py
120 1.376620 4 Cl px 85 -1.350780 3 Cl px
51 -1.120526 2 C py 68 -0.996024 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735667D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.883359 2 C s 84 -13.618614 3 Cl s
119 -13.591143 4 Cl s 22 -9.948138 1 S s
51 -8.348201 2 C py 87 -3.041663 3 Cl pz
122 2.729890 4 Cl pz 52 -2.700089 2 C pz
120 2.193818 4 Cl px 85 2.162935 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788220D-01
MO Center= -1.8D+00, -6.8D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.793722 2 C s 22 -4.792738 1 S s
20 -2.388497 1 S py 84 -2.254101 3 Cl s
119 -2.250923 4 Cl s 51 -1.995755 2 C py
23 -1.967523 1 S px 24 1.925954 1 S py
136 1.296366 5 H s 19 1.238915 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962466D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.571245 1 S pz 25 -1.707216 1 S pz
18 -0.901545 1 S pz 20 -0.821575 1 S py
24 0.545128 1 S py 83 0.461329 3 Cl pz
118 0.453154 4 Cl pz 116 0.406635 4 Cl px
81 -0.398730 3 Cl px 17 0.288401 1 S py
Vector 53 Occ=0.000000D+00 E= 4.986101D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.733042 1 S px 22 2.509593 1 S s
49 2.302942 2 C s 84 -1.731611 3 Cl s
119 -1.726480 4 Cl s 50 1.644693 2 C px
20 1.041750 1 S py 23 -0.993443 1 S px
136 -0.945066 5 H s 24 -0.828827 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610853D-01
MO Center= -4.7D-02, -1.7D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.909458 3 Cl s 119 -1.579721 4 Cl s
87 1.153281 3 Cl pz 83 -1.073947 3 Cl pz
52 1.019540 2 C pz 21 0.910552 1 S pz
118 -0.901159 4 Cl pz 122 0.880308 4 Cl pz
48 -0.805167 2 C pz 116 -0.701228 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.621640D-01
MO Center= -5.9D-01, 2.9D-02, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.251685 2 C s 119 -7.263564 4 Cl s
84 -7.197075 3 Cl s 22 -4.588828 1 S s
51 -4.565984 2 C py 135 -2.526239 5 H s
20 -1.769541 1 S py 50 1.621219 2 C px
136 1.547417 5 H s 52 -1.458026 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792811D-01
MO Center= -9.7D-01, -4.7D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.722929 3 Cl s 119 -1.726472 4 Cl s
52 1.661818 2 C pz 117 -0.589159 4 Cl py
51 -0.536725 2 C py 32 -0.452713 1 S d -1
82 0.434279 3 Cl py 83 0.408543 3 Cl pz
120 0.305573 4 Cl px 85 -0.302864 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890986D-01
MO Center= 6.5D-01, -1.4D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.592135 1 S s 45 -1.407099 2 C s
83 1.202418 3 Cl pz 135 -1.082833 5 H s
118 -0.927645 4 Cl pz 117 0.754087 4 Cl py
116 -0.747541 4 Cl px 19 0.741079 1 S px
81 -0.734748 3 Cl px 49 -0.630531 2 C s
Vector 58 Occ=0.000000D+00 E= 6.072170D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.307888 3 Cl pz 118 1.255074 4 Cl pz
52 1.132129 2 C pz 119 -1.053265 4 Cl s
84 1.032246 3 Cl s 122 -0.675781 4 Cl pz
87 -0.512339 3 Cl pz 117 -0.492762 4 Cl py
86 0.448302 3 Cl py 80 -0.430076 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247780D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.491319 2 C s 84 -4.110814 3 Cl s
119 -4.103000 4 Cl s 135 -3.895483 5 H s
20 -3.223109 1 S py 51 -2.594933 2 C py
22 -2.165055 1 S s 136 1.953527 5 H s
24 1.696757 1 S py 21 -1.031015 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420424D-01
MO Center= 3.7D-01, -1.5D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.674350 2 C s 84 -2.606100 3 Cl s
119 -2.600677 4 Cl s 45 1.555017 2 C s
135 -1.478376 5 H s 51 -1.295140 2 C py
117 -1.294801 4 Cl py 83 -1.222849 3 Cl pz
22 0.991877 1 S s 20 -0.830320 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472484D-01
MO Center= 1.9D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.744402 2 C s 50 2.161776 2 C px
84 -2.144554 3 Cl s 119 -2.146432 4 Cl s
46 -1.560955 2 C px 6 -1.196512 1 S s
51 -1.011061 2 C py 122 0.919027 4 Cl pz
87 -0.867155 3 Cl pz 118 -0.828143 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506362D-01
MO Center= 4.6D-01, 1.7D-02, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.265786 2 C s 135 -2.117945 5 H s
22 -1.970712 1 S s 136 1.932619 5 H s
20 -1.656416 1 S py 84 -1.276906 3 Cl s
119 -1.276316 4 Cl s 24 1.262670 1 S py
51 -1.265182 2 C py 81 -1.075878 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563418D-01
MO Center= 7.9D-01, 5.0D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.457012 3 Cl px 116 -1.458185 4 Cl px
85 -1.177946 3 Cl px 120 1.176355 4 Cl px
83 0.671327 3 Cl pz 25 0.615874 1 S pz
78 -0.575700 3 Cl px 87 -0.577369 3 Cl pz
113 0.576355 4 Cl px 118 0.498138 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601152D-01
MO Center= 4.8D-01, 1.3D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.288331 2 C s 22 -3.867854 1 S s
84 -3.016955 3 Cl s 119 -3.025996 4 Cl s
51 -2.724305 2 C py 45 -1.475078 2 C s
135 -1.296402 5 H s 136 1.239182 5 H s
122 1.173075 4 Cl pz 82 -1.065022 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.626049D-01
MO Center= 7.1D-01, -3.6D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.501045 3 Cl py 117 -1.416227 4 Cl py
86 -1.158964 3 Cl py 52 -1.055691 2 C pz
121 1.036016 4 Cl py 48 0.714753 2 C pz
79 -0.669425 3 Cl py 118 -0.638766 4 Cl pz
84 -0.605210 3 Cl s 122 0.578534 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991594D-01
MO Center= 3.4D-01, 1.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.366043 2 C pz 52 -0.734616 2 C pz
83 0.638010 3 Cl pz 118 0.500994 4 Cl pz
93 0.441495 3 Cl d -2 47 -0.439040 2 C py
25 0.426951 1 S pz 117 -0.388192 4 Cl py
131 0.372162 4 Cl d 1 44 -0.355167 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063866D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.763702 2 C s 22 -4.236302 1 S s
136 1.846853 5 H s 84 -1.832161 3 Cl s
119 -1.831497 4 Cl s 51 -1.168560 2 C py
20 -0.971265 1 S py 24 0.917336 1 S py
6 0.911996 1 S s 23 -0.771196 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445409D-01
MO Center= 6.4D-01, 5.4D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.539703 2 C pz 84 0.523098 3 Cl s
117 -0.521025 4 Cl py 119 -0.523630 4 Cl s
97 0.488451 3 Cl d 2 129 0.436002 4 Cl d -1
83 0.381538 3 Cl pz 82 0.368178 3 Cl py
21 0.343916 1 S pz 86 -0.295886 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561862D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.468594 1 S s 49 3.446028 2 C s
84 -3.035484 3 Cl s 119 -3.031998 4 Cl s
50 1.122336 2 C px 46 1.103250 2 C px
136 -1.008335 5 H s 19 0.987642 1 S px
51 -0.858733 2 C py 6 -0.702798 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706217D-01
MO Center= 2.9D-01, 2.7D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.165877 3 Cl s 119 -2.156793 4 Cl s
48 1.751481 2 C pz 118 0.834464 4 Cl pz
83 0.753873 3 Cl pz 116 0.681903 4 Cl px
81 -0.672877 3 Cl px 87 0.600968 3 Cl pz
47 -0.563277 2 C py 44 -0.473498 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066800D-01
MO Center= -1.0D+00, -4.4D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.427394 2 C s 6 -2.670717 1 S s
84 -2.276351 3 Cl s 119 -2.277594 4 Cl s
22 1.740361 1 S s 50 1.642433 2 C px
46 -1.514084 2 C px 51 -1.364560 2 C py
5 1.063058 1 S s 24 0.717187 1 S py
Vector 72 Occ=0.000000D+00 E= 8.742961D-01
MO Center= -9.5D-02, -1.2D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.880810 1 S pz 83 -0.760276 3 Cl pz
119 0.732350 4 Cl s 81 -0.722284 3 Cl px
84 -0.716427 3 Cl s 116 0.712790 4 Cl px
25 -0.707307 1 S pz 48 -0.678113 2 C pz
85 0.609111 3 Cl px 120 -0.609966 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807246D-01
MO Center= -8.1D-02, 4.4D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.164470 2 C s 6 -2.741100 1 S s
46 -2.234696 2 C px 84 -1.340247 3 Cl s
119 -1.333890 4 Cl s 22 -1.241119 1 S s
51 -1.135980 2 C py 16 -0.800690 1 S px
19 -0.793303 1 S px 47 -0.726525 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913107D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.877393 2 C s 84 -6.050697 3 Cl s
119 -6.043874 4 Cl s 22 -2.574387 1 S s
51 -2.554868 2 C py 47 -2.102985 2 C py
6 -2.021523 1 S s 87 -1.404820 3 Cl pz
122 1.064254 4 Cl pz 120 0.950115 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.969071D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.604623 4 Cl s 84 1.594004 3 Cl s
48 0.891252 2 C pz 81 -0.705719 3 Cl px
116 0.707986 4 Cl px 122 0.558415 4 Cl pz
117 -0.551712 4 Cl py 96 0.510907 3 Cl d 1
87 0.491812 3 Cl pz 82 0.485069 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.577823D-01
MO Center= -3.1D-01, 3.8D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.146977 2 C s 119 -2.118582 4 Cl s
84 -2.081701 3 Cl s 50 1.609622 2 C px
24 1.239491 1 S py 45 1.149202 2 C s
20 -1.098650 1 S py 46 -1.092676 2 C px
134 -0.993668 5 H s 136 0.661181 5 H s
Vector 77 Occ=0.000000D+00 E= 9.656964D-01
MO Center= -1.4D-01, 3.1D-01, -9.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.280023 3 Cl s 119 -2.239346 4 Cl s
52 1.996061 2 C pz 48 -1.855562 2 C pz
68 -1.147464 3 Cl s 103 1.135982 4 Cl s
121 -0.645898 4 Cl py 51 -0.638290 2 C py
44 0.634281 2 C pz 21 0.629218 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.778799D-01
MO Center= -5.3D-01, 3.0D-02, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.508437 2 C s 84 -2.794280 3 Cl s
119 -2.786146 4 Cl s 6 -2.755664 1 S s
22 1.999818 1 S s 46 -1.724017 2 C px
50 1.649914 2 C px 134 1.246689 5 H s
45 1.200770 2 C s 135 -1.155633 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040407D+00
MO Center= -1.5D+00, -7.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.804322 2 C s 6 -4.836985 1 S s
84 -4.008825 3 Cl s 119 -3.999756 4 Cl s
22 -3.372116 1 S s 51 -3.101937 2 C py
5 2.059893 1 S s 19 -1.791919 1 S px
52 -0.998764 2 C pz 122 0.835719 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061828D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.311625 4 Cl s 84 1.295666 3 Cl s
142 1.083350 5 H pz 52 1.047619 2 C pz
48 -0.855326 2 C pz 32 0.555272 1 S d -1
118 0.543636 4 Cl pz 68 -0.488563 3 Cl s
103 0.485961 4 Cl s 82 -0.395979 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108847D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.462843 2 C s 84 -4.689832 3 Cl s
119 -4.683226 4 Cl s 51 -2.340336 2 C py
50 1.786533 2 C px 87 -1.218183 3 Cl pz
46 -1.135916 2 C px 6 -1.123301 1 S s
22 -1.097921 1 S s 140 -1.074974 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187024D+00
MO Center= -3.6D-01, 2.3D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.512237 2 C s 22 -6.594739 1 S s
45 -4.890824 2 C s 51 -2.731653 2 C py
6 2.602573 1 S s 23 -2.499136 1 S px
84 -2.306048 3 Cl s 119 -2.298864 4 Cl s
41 1.996509 2 C s 19 1.279604 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264817D+00
MO Center= -7.4D-02, 2.7D-01, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.808518 2 C s 22 -2.632977 1 S s
84 -2.096715 3 Cl s 119 -2.082466 4 Cl s
51 -1.572310 2 C py 47 -1.339452 2 C py
45 -0.793184 2 C s 62 -0.768518 2 C d 2
23 -0.752036 1 S px 103 -0.730294 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300818D+00
MO Center= 2.9D-01, 3.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.559218 4 Cl s 84 2.544467 3 Cl s
68 -1.736152 3 Cl s 103 1.734502 4 Cl s
67 1.453504 3 Cl s 102 -1.451711 4 Cl s
52 1.090960 2 C pz 87 0.953634 3 Cl pz
61 -0.842299 2 C d 1 122 0.780027 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311072D+00
MO Center= -8.7D-02, 2.8D-01, -9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.056121 3 Cl s 119 -1.048268 4 Cl s
67 0.960073 3 Cl s 102 -0.959052 4 Cl s
68 -0.894865 3 Cl s 103 0.894453 4 Cl s
59 -0.773507 2 C d -1 48 0.738029 2 C pz
87 0.563965 3 Cl pz 61 0.532311 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318141D+00
MO Center= 1.5D-02, 3.9D-01, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.844601 2 C s 60 -0.798645 2 C d 0
62 0.758863 2 C d 2 58 -0.572897 2 C d -2
68 0.550648 3 Cl s 103 0.549931 4 Cl s
81 -0.483799 3 Cl px 116 -0.483713 4 Cl px
45 -0.474061 2 C s 67 -0.447040 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445042D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.905992 2 C s 6 -3.998487 1 S s
68 -2.297503 3 Cl s 103 -2.290975 4 Cl s
47 -1.967626 2 C py 16 -1.683584 1 S px
41 -1.643204 2 C s 49 1.637429 2 C s
46 -1.387798 2 C px 67 1.307333 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507648D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.988400 2 C s 46 -3.329058 2 C px
17 -2.549608 1 S py 84 -2.278890 3 Cl s
119 -2.271431 4 Cl s 135 -1.920225 5 H s
141 -1.875790 5 H py 134 -1.832411 5 H s
68 1.630872 3 Cl s 103 1.616348 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529281D+00
MO Center= 1.1D-01, 4.7D-01, -3.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.599785 2 C pz 68 3.331112 3 Cl s
103 -3.340744 4 Cl s 61 -1.571308 2 C d 1
119 1.516548 4 Cl s 52 -1.507270 2 C pz
84 -1.507464 3 Cl s 83 1.219002 3 Cl pz
47 -1.158396 2 C py 67 -1.134964 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545850D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.912363 2 C s 6 3.005700 1 S s
22 -2.941810 1 S s 46 2.686833 2 C px
68 -2.656083 3 Cl s 103 -2.648906 4 Cl s
45 2.158304 2 C s 135 -2.129580 5 H s
141 -1.809269 5 H py 134 -1.532802 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918262D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.037489 1 S pz 15 -1.725082 1 S pz
21 -1.282408 1 S pz 48 -0.667997 2 C pz
25 0.663324 1 S pz 17 -0.653922 1 S py
14 0.553576 1 S py 20 0.411243 1 S py
12 0.393699 1 S pz 68 -0.349647 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978215D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.553467 2 C s 17 2.459826 1 S py
6 -2.115921 1 S s 84 -1.994833 3 Cl s
119 -1.992047 4 Cl s 16 -1.856191 1 S px
134 1.565402 5 H s 14 -1.459993 1 S py
20 -1.370991 1 S py 13 1.144515 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121160D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.704597 1 S s 16 2.610919 1 S px
45 -2.400493 2 C s 17 2.258698 1 S py
6 2.087193 1 S s 46 1.558171 2 C px
13 -1.480968 1 S px 49 1.191411 2 C s
14 -1.085880 1 S py 50 -1.071607 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402801D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.755908 1 S d -1 32 -0.572337 1 S d -1
84 0.544501 3 Cl s 29 0.532598 1 S d 1
119 -0.531337 4 Cl s 28 0.466568 1 S d 0
52 0.420718 2 C pz 34 -0.393828 1 S d 1
33 -0.351687 1 S d 0 30 0.263172 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406553D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.053004 2 C s 6 1.080551 1 S s
134 -0.903080 5 H s 119 -0.832403 4 Cl s
84 -0.825552 3 Cl s 28 0.735160 1 S d 0
33 -0.675072 1 S d 0 51 -0.620182 2 C py
27 -0.599126 1 S d -1 32 0.591717 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428334D+00
MO Center= -1.2D+00, -8.6D-02, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.767176 1 S d 1 34 -0.603026 1 S d 1
75 0.491863 3 Cl px 110 -0.491223 4 Cl px
27 -0.470210 1 S d -1 78 -0.471751 3 Cl px
113 0.470975 4 Cl px 32 0.380710 1 S d -1
48 -0.335448 2 C pz 81 0.311018 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470278D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.243907 3 Cl py 76 1.169563 3 Cl py
115 1.133155 4 Cl pz 112 -1.058784 4 Cl pz
82 0.786013 3 Cl py 118 -0.750334 4 Cl pz
114 0.719797 4 Cl py 111 -0.681612 4 Cl py
78 0.603033 3 Cl px 113 -0.593238 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482023D+00
MO Center= 6.4D-01, 3.7D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.096954 4 Cl py 79 1.054986 3 Cl py
111 -1.030039 4 Cl py 49 0.992850 2 C s
76 -0.989973 3 Cl py 78 0.832642 3 Cl px
113 0.831881 4 Cl px 75 -0.777495 3 Cl px
110 -0.776807 4 Cl px 117 -0.659893 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501075D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.837820 1 S d 2 30 0.766261 1 S d 2
45 0.662103 2 C s 16 -0.540482 1 S px
47 -0.517699 2 C py 6 -0.489526 1 S s
26 -0.474567 1 S d -2 49 -0.446256 2 C s
134 -0.411090 5 H s 31 0.388570 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506084D+00
MO Center= 6.0D-01, 5.8D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.265003 4 Cl py 80 1.182154 3 Cl pz
111 1.125085 4 Cl py 77 -1.041879 3 Cl pz
79 0.704715 3 Cl py 117 0.677040 4 Cl py
76 -0.633478 3 Cl py 83 -0.626453 3 Cl pz
115 0.554227 4 Cl pz 112 -0.481621 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518914D+00
MO Center= 4.6D-01, -8.4D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.012781 2 C s 22 -1.078272 1 S s
78 -1.051899 3 Cl px 113 -1.048245 4 Cl px
75 0.952676 3 Cl px 110 0.949083 4 Cl px
79 0.875927 3 Cl py 76 -0.808331 3 Cl py
84 -0.702254 3 Cl s 119 -0.701738 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569086D+00
MO Center= 2.1D-03, -6.2D-02, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.422530 2 C s 134 1.343832 5 H s
17 1.075257 1 S py 46 0.916026 2 C px
80 -0.820334 3 Cl pz 115 0.751061 4 Cl pz
45 -0.717833 2 C s 77 0.703137 3 Cl pz
31 0.677192 1 S d -2 112 -0.651481 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599685D+00
MO Center= 6.8D-01, 2.8D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.985383 4 Cl px 78 -0.976132 3 Cl px
48 0.943714 2 C pz 52 -0.925363 2 C pz
84 -0.911608 3 Cl s 119 0.908995 4 Cl s
80 0.795670 3 Cl pz 110 -0.775928 4 Cl px
75 0.768919 3 Cl px 115 0.729423 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605612D+00
MO Center= 1.3D-01, 5.7D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.416943 2 C s 84 -1.432322 3 Cl s
119 -1.434200 4 Cl s 50 0.961747 2 C px
134 -0.910034 5 H s 46 -0.864660 2 C px
17 -0.848314 1 S py 31 -0.778388 1 S d -2
51 -0.694385 2 C py 24 0.662656 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618100D+00
MO Center= 3.8D-01, -2.3D-02, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331524 1 S s 49 -1.239771 2 C s
80 -0.658834 3 Cl pz 114 -0.579115 4 Cl py
77 0.552632 3 Cl pz 31 -0.515972 1 S d -2
135 -0.509474 5 H s 111 0.491069 4 Cl py
92 0.445446 3 Cl d 2 45 0.412889 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620202D+00
MO Center= 7.1D-01, 1.4D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.591976 3 Cl d 2 78 0.485341 3 Cl px
113 -0.484298 4 Cl px 127 -0.434239 4 Cl d 2
75 -0.400903 3 Cl px 126 -0.401647 4 Cl d 1
97 -0.399327 3 Cl d 2 110 0.399719 4 Cl px
91 -0.392437 3 Cl d 1 124 0.390137 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632682D+00
MO Center= 5.7D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.843083 2 C pz 113 0.687121 4 Cl px
78 -0.683303 3 Cl px 110 -0.536272 4 Cl px
75 0.533540 3 Cl px 89 0.440381 3 Cl d -1
88 0.418432 3 Cl d -2 124 0.415493 4 Cl d -1
68 0.383651 3 Cl s 103 -0.383403 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695857D+00
MO Center= 1.0D-01, 7.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.513663 2 C s 45 1.474223 2 C s
17 -1.294644 1 S py 134 -1.189946 5 H s
84 1.064152 3 Cl s 119 1.062342 4 Cl s
46 -0.977056 2 C px 6 -0.949960 1 S s
16 -0.941845 1 S px 31 -0.786962 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713573D+00
MO Center= 5.9D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565993 4 Cl d 2 89 0.501271 3 Cl d -1
48 -0.483254 2 C pz 132 -0.433718 4 Cl d 2
94 -0.396476 3 Cl d -1 84 0.376982 3 Cl s
119 -0.376737 4 Cl s 88 -0.350443 3 Cl d -2
29 0.339388 1 S d 1 126 -0.337980 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740649D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.590231 2 C s 6 -1.742800 1 S s
22 -1.722598 1 S s 84 -1.322235 3 Cl s
119 -1.321413 4 Cl s 47 -1.096207 2 C py
51 -0.944160 2 C py 45 0.920456 2 C s
16 -0.858924 1 S px 134 0.767472 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753013D+00
MO Center= 6.2D-01, 1.1D-01, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.621127 2 C s 84 -2.382859 3 Cl s
119 -2.379330 4 Cl s 6 -1.344327 1 S s
46 -1.328437 2 C px 51 -1.141469 2 C py
50 1.014107 2 C px 134 0.893686 5 H s
135 -0.795265 5 H s 20 -0.686875 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788508D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.247327 2 C pz 68 0.642475 3 Cl s
103 -0.643117 4 Cl s 52 -0.635802 2 C pz
125 -0.587005 4 Cl d 0 115 0.525530 4 Cl pz
80 0.491000 3 Cl pz 130 0.482133 4 Cl d 0
84 -0.445231 3 Cl s 119 0.445519 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.805651D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.226448 2 C pz 68 0.834003 3 Cl s
103 -0.836342 4 Cl s 83 0.666610 3 Cl pz
84 0.594425 3 Cl s 119 -0.595463 4 Cl s
90 -0.581741 3 Cl d 0 95 0.544739 3 Cl d 0
118 0.509341 4 Cl pz 124 -0.490232 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856532D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.415894 5 H s 6 -2.018998 1 S s
49 1.965817 2 C s 45 1.795909 2 C s
133 -1.144508 5 H s 135 -1.089264 5 H s
84 -1.071097 3 Cl s 119 -1.068574 4 Cl s
47 -0.839244 2 C py 19 -0.758087 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942150D+00
MO Center= -2.4D-01, -3.2D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.691298 2 C s 134 -2.529410 5 H s
45 2.323582 2 C s 17 -1.514276 1 S py
68 -1.361203 3 Cl s 103 -1.357797 4 Cl s
47 -1.231516 2 C py 22 -1.154556 1 S s
141 -0.931737 5 H py 133 0.877927 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184815D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.875012 2 C s 45 3.580735 2 C s
6 -1.661408 1 S s 22 1.656333 1 S s
43 -1.585342 2 C py 16 -1.406327 1 S px
39 1.077042 2 C py 84 1.040882 3 Cl s
119 1.038856 4 Cl s 68 -0.808107 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367026D+00
MO Center= -8.0D-02, 5.1D-01, -1.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795494 2 C px 103 -1.202015 4 Cl s
68 -1.193596 3 Cl s 38 -1.162020 2 C px
6 1.042233 1 S s 80 -1.018476 3 Cl pz
45 0.960608 2 C s 16 0.858988 1 S px
46 0.823580 2 C px 115 0.802477 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380438D+00
MO Center= 2.9D-02, 5.4D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.629676 2 C pz 68 1.562556 3 Cl s
103 -1.552331 4 Cl s 80 1.149478 3 Cl pz
40 -1.098244 2 C pz 61 -1.069277 2 C d 1
48 0.972101 2 C pz 113 0.858436 4 Cl px
78 -0.850151 3 Cl px 115 0.816983 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586691D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.927662 2 C s 57 -1.014273 2 C d 2
45 -0.771558 2 C s 62 0.727792 2 C d 2
84 -0.702121 3 Cl s 119 -0.701312 4 Cl s
22 -0.664876 1 S s 51 -0.518729 2 C py
47 0.439216 2 C py 54 0.415563 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639246D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.874006 2 C d 0 46 0.631933 2 C px
49 -0.616374 2 C s 58 -0.605281 2 C d -2
60 -0.508392 2 C d 0 80 -0.510173 3 Cl pz
103 -0.496932 4 Cl s 68 -0.488762 3 Cl s
115 0.479649 4 Cl pz 119 0.450132 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642185D+00
MO Center= -1.4D-01, 6.6D-01, 2.7D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.894840 2 C pz 68 0.794568 3 Cl s
59 -0.784498 2 C d -1 103 -0.785696 4 Cl s
54 0.701192 2 C d -1 56 -0.701305 2 C d 1
113 0.489025 4 Cl px 78 -0.485199 3 Cl px
60 -0.480770 2 C d 0 80 0.452469 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729189D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.686335 2 C px 6 1.555870 1 S s
58 -1.156203 2 C d -2 53 1.035137 2 C d -2
22 -0.835011 1 S s 16 0.749825 1 S px
68 -0.737112 3 Cl s 103 -0.733605 4 Cl s
84 0.694361 3 Cl s 119 0.692214 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739818D+00
MO Center= -1.7D-01, 6.3D-01, 2.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.063031 2 C pz 56 0.805548 2 C d 1
61 -0.708689 2 C d 1 54 0.665030 2 C d -1
103 -0.645758 4 Cl s 68 0.638076 3 Cl s
59 -0.601070 2 C d -1 55 0.421665 2 C d 0
60 -0.379603 2 C d 0 47 -0.342041 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937165D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188998 5 H pz 142 -0.785788 5 H pz
119 0.628477 4 Cl s 84 -0.624932 3 Cl s
138 -0.381701 5 H py 52 -0.350242 2 C pz
141 0.252357 5 H py 21 0.231136 1 S pz
118 -0.147371 4 Cl pz 83 -0.131327 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997729D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.561288 2 C s 6 -1.610379 1 S s
137 1.086501 5 H px 84 -1.010806 3 Cl s
119 -1.009781 4 Cl s 140 -0.831221 5 H px
141 0.738906 5 H py 135 0.695931 5 H s
138 -0.609347 5 H py 51 -0.574626 2 C py
Vector 126 Occ=0.000000D+00 E= 4.087949D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.871217 2 C s 84 -1.816028 3 Cl s
119 -1.813006 4 Cl s 22 -1.308314 1 S s
135 -1.223077 5 H s 141 -1.144515 5 H py
51 -1.130486 2 C py 138 1.067335 5 H py
137 0.584809 5 H px 47 -0.548709 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266416D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015911 1 S s 49 -2.826787 2 C s
3 -2.562214 1 S s 5 -1.886800 1 S s
84 1.075705 3 Cl s 119 1.074739 4 Cl s
6 0.990737 1 S s 51 0.720877 2 C py
2 0.456619 1 S s 134 0.341143 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012387D+01
MO Center= 8.0D-01, 5.3D-02, -8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.308190 4 Cl s 66 2.184425 3 Cl s
100 1.944834 4 Cl s 65 -1.840671 3 Cl s
102 1.463968 4 Cl s 67 -1.383385 3 Cl s
103 -1.184229 4 Cl s 84 -1.127233 3 Cl s
119 1.126055 4 Cl s 68 1.110120 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012462D+01
MO Center= 8.0D-01, 1.0D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.311970 3 Cl s 101 2.188367 4 Cl s
49 -2.018981 2 C s 65 -1.945576 3 Cl s
100 -1.841440 4 Cl s 22 1.586184 1 S s
67 -1.505773 3 Cl s 102 -1.427373 4 Cl s
68 1.385696 3 Cl s 103 1.322192 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769613D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312463 1 S pz 9 -1.154845 1 S pz
15 -0.912227 1 S pz 18 0.593671 1 S pz
11 -0.421092 1 S py 8 0.370522 1 S py
21 -0.343803 1 S pz 14 0.292680 1 S py
17 -0.190465 1 S py 25 0.183304 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778461D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.435331 2 C s 11 1.088640 1 S py
8 -0.952329 1 S py 14 -0.790625 1 S py
10 -0.785192 1 S px 17 0.692743 1 S py
7 0.686594 1 S px 13 0.570397 1 S px
84 -0.569150 3 Cl s 119 -0.568426 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794130D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161658 1 S px 7 -1.003571 1 S px
16 0.933452 1 S px 13 -0.920958 1 S px
45 -0.884086 2 C s 11 0.760390 1 S py
6 0.736523 1 S s 17 0.698655 1 S py
22 -0.693057 1 S s 8 -0.656937 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365682D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182428 2 C s 36 2.026386 2 C s
49 1.939826 2 C s 45 -0.852203 2 C s
22 -0.809111 1 S s 41 0.586014 2 C s
84 -0.545501 3 Cl s 119 -0.545110 4 Cl s
51 -0.407242 2 C py 23 -0.278078 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612668D+01
MO Center= 8.0D-01, 7.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.140106 3 Cl py 70 2.118087 3 Cl py
109 -1.899888 4 Cl pz 106 -1.880164 4 Cl pz
76 -1.502387 3 Cl py 112 1.331741 4 Cl pz
108 -1.274777 4 Cl py 105 -1.261787 4 Cl py
111 0.896350 4 Cl py 72 -0.845366 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619546D+01
MO Center= 8.0D-01, 7.6D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.230487 3 Cl py 70 2.208969 3 Cl py
108 2.169149 4 Cl py 105 2.148265 4 Cl py
76 -1.573895 3 Cl py 111 -1.531156 4 Cl py
49 0.901701 2 C s 79 0.831601 3 Cl py
114 0.810664 4 Cl py 109 0.801671 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621248D+01
MO Center= 7.9D-01, 7.8D-02, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.761923 4 Cl py 105 -1.745235 4 Cl py
72 1.626131 3 Cl px 69 1.610688 3 Cl px
107 -1.615361 4 Cl px 104 -1.600020 4 Cl px
74 1.399181 3 Cl pz 71 1.385820 3 Cl pz
111 1.245319 4 Cl py 73 1.162678 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625131D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.085040 3 Cl px 69 2.065992 3 Cl px
107 2.071117 4 Cl px 104 2.052192 4 Cl px
75 -1.477074 3 Cl px 110 -1.467158 4 Cl px
109 -1.262576 4 Cl pz 106 -1.251292 4 Cl pz
73 -0.948757 3 Cl py 70 -0.940159 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701549D+01
MO Center= 7.8D-01, 9.1D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.865936 3 Cl pz 74 1.869335 3 Cl pz
104 1.661940 4 Cl px 107 1.665086 4 Cl px
69 -1.638656 3 Cl px 72 -1.641756 3 Cl px
106 1.479655 4 Cl pz 109 1.482453 4 Cl pz
77 -1.415467 3 Cl pz 110 -1.258230 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727368D+01
MO Center= 7.8D-01, 9.0D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.272659 3 Cl pz 74 2.272124 3 Cl pz
106 -1.978644 4 Cl pz 109 -1.978236 4 Cl pz
77 -1.743014 3 Cl pz 112 1.516574 4 Cl pz
80 1.182144 3 Cl pz 45 -1.103079 2 C s
105 1.108127 4 Cl py 108 1.107791 4 Cl py
Vector 140 Occ=0.000000D+00 E= 1.895681D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880638 1 S s 1 -1.538789 1 S s
3 -1.365229 1 S s 4 0.911460 1 S s
49 -0.636539 2 C s 5 -0.415434 1 S s
84 0.250188 3 Cl s 119 0.249947 4 Cl s
6 0.228570 1 S s 51 0.163278 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162249D+02
MO Center= 7.9D-01, 7.5D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.360781 4 Cl s 64 1.351719 3 Cl s
98 1.094333 4 Cl s 63 -1.087045 3 Cl s
100 1.031633 4 Cl s 65 -1.024764 3 Cl s
101 -0.704114 4 Cl s 66 0.699425 3 Cl s
102 0.327572 4 Cl s 67 -0.325348 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 7.9D-01, 8.1D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.360858 3 Cl s 99 1.351795 4 Cl s
63 -1.094349 3 Cl s 98 -1.087061 4 Cl s
65 -1.032125 3 Cl s 100 -1.025250 4 Cl s
66 0.705457 3 Cl s 101 0.700759 4 Cl s
49 -0.453511 2 C s 22 0.364367 1 S s
center of mass
--------------
x = -0.07412897 y = 0.12446991 z = -0.30858703
moments of inertia (a.u.)
------------------
567.571204782048 -46.171209359557 -15.035526729163
-46.171209359557 1008.268653227990 147.260399472703
-15.035526729163 147.260399472703 598.997675077264
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.006821 3.546991 3.546991 -7.087160
1 0 1 0 -0.729703 -3.214923 -3.214923 5.700144
1 0 0 1 0.113516 9.066784 9.066784 -18.020052
2 2 0 0 -42.105286 -151.936636 -151.936636 261.767986
2 1 1 0 0.440484 -12.710772 -12.710772 25.862027
2 1 0 1 0.132018 -5.346762 -5.346762 10.825543
2 0 2 0 -38.915921 -41.050008 -41.050008 43.184094
2 0 1 1 1.532261 36.810777 36.810777 -72.089294
2 0 0 2 -42.447243 -142.999606 -142.999606 243.551969
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328898 -0.273169 -0.416975 -0.000052 -0.000020 -0.000026
2 C -0.358925 1.283686 0.065662 0.000107 0.000026 -0.000067
3 Cl 1.483927 0.994951 -2.945755 -0.000064 0.000014 0.000109
4 Cl 1.516394 -0.700821 2.324299 0.000015 0.000006 -0.000025
5 H -2.676705 -2.631488 -1.177692 -0.000006 -0.000026 0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.49 |
----------------------------------------
| WALL | 0.00 | 5.49 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -1357.28686574 -3.5D-06 0.00012 0.00005 0.00133 0.00343 772.8
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 1.79277 0.00007
2 Stretch 1 5 1.35594 0.00002
3 Stretch 2 3 1.87452 -0.00012
4 Stretch 2 4 1.87515 -0.00001
5 Bend 1 2 3 107.30764 0.00000
6 Bend 1 2 4 107.30103 0.00001
7 Bend 2 1 5 104.01103 0.00002
8 Bend 3 2 4 102.76171 -0.00002
9 Torsion 3 2 1 5 54.95972 0.00000
10 Torsion 4 2 1 5 -54.88058 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 772.9
Time prior to 1st pass: 772.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868660901 -1.61D+03 1.37D-05 2.13D-07 774.2
d= 0,ls=0.0,diis 2 -1357.2868661308 -4.06D-08 3.25D-06 1.36D-08 775.6
Total DFT energy = -1357.286866130775
One electron energy = -2380.534813478428
Coulomb energy = 862.380126354640
Exchange-Corr. energy = -88.070514283214
Nuclear repulsion energy = 248.938335276227
Numeric. integr. density = 58.000004182363
Total iterative time = 2.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 8.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.653919 3 Cl s 63 0.411282 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 8.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.653919 4 Cl s 98 0.411282 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972693D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045047D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029385 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622668D+00
MO Center= 7.9D-01, 4.4D-01, -1.3D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.584847 3 Cl s 65 0.471165 3 Cl s
64 -0.310697 3 Cl s 101 -0.193737 4 Cl s
100 -0.156078 4 Cl s 63 -0.115796 3 Cl s
99 0.102921 4 Cl s 67 0.047672 3 Cl s
98 0.038358 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622655D+00
MO Center= 8.0D-01, -2.8D-01, 9.5D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.584847 4 Cl s 100 0.471165 4 Cl s
99 -0.310697 4 Cl s 66 0.193738 3 Cl s
65 0.156079 3 Cl s 98 -0.115796 4 Cl s
64 -0.102922 3 Cl s 102 0.047800 4 Cl s
63 -0.038359 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092493D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598028 1 S s 3 0.515967 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046399 1 S s 49 0.037258 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347029D+00
MO Center= 7.9D-01, 5.2D-01, -1.5D+00, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.057030 3 Cl pz 69 -0.633056 3 Cl px
74 0.286535 3 Cl pz 72 -0.171607 3 Cl px
70 0.087461 3 Cl py 106 0.056053 4 Cl pz
105 -0.048096 4 Cl py 104 0.045274 4 Cl px
77 0.039461 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347018D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.800732 4 Cl pz 105 -0.685154 4 Cl py
104 0.644297 4 Cl px 109 0.217061 4 Cl pz
108 -0.185727 4 Cl py 107 0.174653 4 Cl px
71 -0.074203 3 Cl pz 69 0.044317 3 Cl px
112 0.029877 4 Cl pz 111 -0.025594 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341520D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917324 3 Cl px 71 0.597377 3 Cl pz
70 -0.580093 3 Cl py 72 0.248563 3 Cl px
74 0.161869 3 Cl pz 73 -0.157184 3 Cl py
75 0.033140 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341510D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.908585 4 Cl px 106 -0.833643 4 Cl pz
107 0.246195 4 Cl px 109 -0.225889 4 Cl pz
105 -0.119847 4 Cl py 110 0.032825 4 Cl px
108 -0.032473 4 Cl py 112 -0.030119 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341391D+00
MO Center= 7.9D-01, 5.2D-01, -1.6D+00, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.090236 3 Cl py 69 0.538243 3 Cl px
73 0.295412 3 Cl py 71 0.232136 3 Cl pz
72 0.145846 3 Cl px 74 0.062898 3 Cl pz
105 -0.045165 4 Cl py 76 0.039393 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341382D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.022944 4 Cl py 104 0.539685 4 Cl px
106 0.441058 4 Cl pz 108 0.277177 4 Cl py
107 0.146237 4 Cl px 109 0.119512 4 Cl pz
70 0.047489 3 Cl py 111 0.036970 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014191D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642965 1 S py 8 0.343866 1 S py
10 0.215884 1 S px 12 0.205242 1 S pz
7 0.115497 1 S px 9 0.109766 1 S pz
14 0.050932 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011130D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674990 1 S px 7 0.361340 1 S px
11 -0.204568 1 S py 8 -0.109475 1 S py
12 -0.069667 1 S pz 13 0.052571 1 S px
9 -0.037283 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007900D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675069 1 S pz 9 0.361683 1 S pz
11 -0.216821 1 S py 8 -0.116166 1 S py
15 0.050545 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.826488D-01
MO Center= 3.2D-01, 1.7D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342478 3 Cl s 102 0.342087 4 Cl s
68 0.314115 3 Cl s 103 0.313758 4 Cl s
49 -0.290462 2 C s 41 0.238232 2 C s
66 -0.232960 3 Cl s 101 -0.232696 4 Cl s
5 0.176183 1 S s 22 0.131537 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117422D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441292 3 Cl s 102 -0.441612 4 Cl s
68 0.402031 3 Cl s 103 -0.402320 4 Cl s
66 -0.295542 3 Cl s 101 0.295757 4 Cl s
65 -0.146951 3 Cl s 100 0.147059 4 Cl s
64 0.074641 3 Cl s 99 -0.074695 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.561356D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543491 1 S s 6 0.344144 1 S s
4 -0.311557 1 S s 67 -0.204849 3 Cl s
102 -0.204934 4 Cl s 68 -0.193680 3 Cl s
103 -0.193754 4 Cl s 3 -0.168620 1 S s
66 0.136221 3 Cl s 101 0.136278 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636310D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367776 2 C s 45 0.323843 2 C s
49 -0.231307 2 C s 5 -0.226831 1 S s
68 -0.196279 3 Cl s 103 -0.196130 4 Cl s
6 -0.176614 1 S s 67 -0.177210 3 Cl s
102 -0.177085 4 Cl s 17 0.139602 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266735D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295317 1 S py 80 -0.182470 3 Cl pz
134 -0.176973 5 H s 42 -0.172680 2 C px
115 0.169882 4 Cl pz 14 0.160222 1 S py
6 0.132615 1 S s 71 0.119093 3 Cl pz
46 -0.117322 2 C px 133 -0.117725 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930705D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233780 4 Cl px 78 0.231956 3 Cl px
44 0.204784 2 C pz 80 -0.190595 3 Cl pz
114 0.155562 4 Cl py 48 0.154707 2 C pz
104 0.149495 4 Cl px 69 -0.148303 3 Cl px
18 0.138111 1 S pz 40 0.123902 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658456D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293940 2 C s 16 0.269286 1 S px
6 -0.226286 1 S s 114 -0.224282 4 Cl py
79 -0.189085 3 Cl py 5 -0.160277 1 S s
22 -0.156691 1 S s 13 0.144360 1 S px
105 0.140965 4 Cl py 117 -0.132565 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.326959D-01
MO Center= 2.8D-01, 5.7D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264683 3 Cl py 115 0.254838 4 Cl pz
49 -0.216869 2 C s 82 0.169634 3 Cl py
6 -0.165693 1 S s 70 -0.164495 3 Cl py
78 -0.162495 3 Cl px 106 -0.160594 4 Cl pz
113 -0.160340 4 Cl px 118 0.160529 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027826D-01
MO Center= 5.6D-01, 4.0D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344248 4 Cl py 79 -0.305016 3 Cl py
117 0.233568 4 Cl py 82 -0.214367 3 Cl py
105 -0.210475 4 Cl py 70 0.187772 3 Cl py
80 -0.163940 3 Cl pz 111 0.158322 4 Cl py
78 -0.156598 3 Cl px 113 0.155582 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817975D-01
MO Center= -1.7D-01, 4.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308466 1 S px 78 0.303487 3 Cl px
113 0.304062 4 Cl px 81 0.215746 3 Cl px
116 0.216018 4 Cl px 69 -0.187027 3 Cl px
104 -0.187387 4 Cl px 6 -0.171542 1 S s
13 0.160135 1 S px 19 0.155274 1 S px
Vector 27 Occ=2.000000D+00 E=-1.739967D-01
MO Center= 7.1D-01, 1.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379044 4 Cl pz 80 0.283437 3 Cl pz
118 0.273479 4 Cl pz 79 -0.251929 3 Cl py
106 -0.230770 4 Cl pz 83 0.200508 3 Cl pz
82 -0.187095 3 Cl py 112 0.174446 4 Cl pz
71 -0.172959 3 Cl pz 78 0.158329 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289974D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503234 1 S pz 21 0.346880 1 S pz
15 0.242210 1 S pz 78 -0.199606 3 Cl px
113 0.199736 4 Cl px 12 -0.166932 1 S pz
17 -0.161665 1 S py 81 -0.154398 3 Cl px
116 0.154325 4 Cl px 69 0.121648 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.919677D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388622 2 C s 47 0.307711 2 C py
43 0.267150 2 C py 49 0.259171 2 C s
22 -0.244831 1 S s 41 0.241799 2 C s
114 -0.226672 4 Cl py 79 -0.195355 3 Cl py
117 -0.187964 4 Cl py 39 0.182545 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292942D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.435784 1 S s 136 -3.872414 5 H s
49 -2.299765 2 C s 23 1.793396 1 S px
24 -0.986503 1 S py 51 0.602446 2 C py
19 -0.559161 1 S px 6 -0.476492 1 S s
135 0.416447 5 H s 25 -0.327504 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612941D-01
MO Center= 1.2D+00, -3.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.838315 2 C s 84 -3.619228 3 Cl s
119 -3.617005 4 Cl s 50 2.068527 2 C px
87 -1.705886 3 Cl pz 122 1.427509 4 Cl pz
22 1.346497 1 S s 23 1.315358 1 S px
51 -1.296355 2 C py 120 1.166602 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.633998D-01
MO Center= -1.6D+00, -5.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.093272 2 C s 22 -2.936109 1 S s
23 -2.512468 1 S px 136 -1.878370 5 H s
24 -1.681335 1 S py 51 -1.010146 2 C py
50 -0.848033 2 C px 84 -0.593529 3 Cl s
119 -0.594812 4 Cl s 25 -0.525325 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.708992D-01
MO Center= -2.1D+00, 7.0D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.423159 2 C s 22 -6.640105 1 S s
119 -2.932000 4 Cl s 84 -2.892319 3 Cl s
51 -2.604613 2 C py 136 1.333655 5 H s
24 -1.296867 1 S py 50 -1.169635 2 C px
19 -0.983187 1 S px 52 -0.816915 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714606D-01
MO Center= 8.0D-01, -8.9D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.471288 3 Cl s 119 -2.421779 4 Cl s
87 1.614564 3 Cl pz 52 1.522511 2 C pz
122 1.327023 4 Cl pz 120 0.979438 4 Cl px
85 -0.970639 3 Cl px 121 -0.891456 4 Cl py
25 0.648554 1 S pz 51 -0.465686 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885869D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.253214 1 S pz 52 -2.048549 2 C pz
84 -1.560236 3 Cl s 119 1.556860 4 Cl s
21 -0.993360 1 S pz 87 -0.805722 3 Cl pz
24 -0.725344 1 S py 121 0.716128 4 Cl py
51 0.657982 2 C py 120 -0.552249 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072700D-01
MO Center= -2.5D-01, 4.3D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.430103 2 C s 22 -6.602534 1 S s
84 -4.212726 3 Cl s 119 -4.209776 4 Cl s
136 3.566826 5 H s 51 -3.409260 2 C py
24 3.294071 1 S py 50 1.439524 2 C px
23 -1.195223 1 S px 87 -1.195663 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186968D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.982894 2 C s 22 -2.783209 1 S s
84 -1.894057 3 Cl s 119 -1.893349 4 Cl s
51 -1.592671 2 C py 23 -1.392364 1 S px
85 1.223896 3 Cl px 120 1.224237 4 Cl px
45 -0.604909 2 C s 50 -0.567883 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303588D-01
MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.379896 3 Cl py 121 -1.223774 4 Cl py
84 -0.700707 3 Cl s 119 0.695609 4 Cl s
122 -0.651521 4 Cl pz 82 -0.628588 3 Cl py
117 0.613565 4 Cl py 52 -0.448802 2 C pz
118 0.219711 4 Cl pz 87 0.186837 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341023D-01
MO Center= -5.3D-01, -4.0D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.487074 5 H s 22 -3.908976 1 S s
24 2.417803 1 S py 49 -1.572989 2 C s
121 1.181765 4 Cl py 20 -1.054541 1 S py
45 1.049798 2 C s 50 -1.012460 2 C px
87 1.002210 3 Cl pz 25 0.772976 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485893D-01
MO Center= 5.4D-01, 3.6D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.055465 2 C s 22 -8.554978 1 S s
51 -5.340934 2 C py 84 -4.968420 3 Cl s
119 -4.929210 4 Cl s 136 2.899067 5 H s
122 2.064272 4 Cl pz 23 -1.962657 1 S px
52 -1.746169 2 C pz 86 1.560167 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500143D-01
MO Center= -7.8D-02, 3.8D-01, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.402422 2 C pz 119 -1.831358 4 Cl s
84 1.723988 3 Cl s 120 1.378211 4 Cl px
85 -1.369902 3 Cl px 122 -1.287222 4 Cl pz
25 1.000643 1 S pz 87 -0.988580 3 Cl pz
86 0.877288 3 Cl py 51 -0.835012 2 C py
Vector 42 Occ=0.000000D+00 E= 2.572876D-01
MO Center= 7.4D-01, 6.0D-01, 3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.313275 2 C pz 119 -2.043247 4 Cl s
84 2.014381 3 Cl s 85 1.225250 3 Cl px
120 -1.216815 4 Cl px 25 -1.130161 1 S pz
121 -0.859589 4 Cl py 81 -0.774534 3 Cl px
116 0.776076 4 Cl px 51 -0.754670 2 C py
Vector 43 Occ=0.000000D+00 E= 2.609975D-01
MO Center= -3.4D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.798468 2 C s 84 -5.850410 3 Cl s
50 5.812980 2 C px 119 -5.833448 4 Cl s
51 -2.518271 2 C py 24 1.930577 1 S py
136 1.690692 5 H s 22 1.327921 1 S s
87 -1.168644 3 Cl pz 122 0.992617 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717342D-01
MO Center= -1.0D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.618128 1 S s 49 -11.055937 2 C s
23 3.428404 1 S px 136 -3.070325 5 H s
50 2.062692 2 C px 6 -1.467717 1 S s
51 1.434228 2 C py 45 1.005532 2 C s
84 0.972605 3 Cl s 119 0.977173 4 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821518D-01
MO Center= -8.8D-01, 3.3D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.018644 2 C s 22 -3.484395 1 S s
135 2.633319 5 H s 23 -1.930935 1 S px
136 -1.863123 5 H s 24 -1.836232 1 S py
20 1.656963 1 S py 119 -1.294150 4 Cl s
84 -1.287531 3 Cl s 121 -1.082458 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879419D-01
MO Center= -3.7D-02, 4.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.367156 2 C pz 84 3.909365 3 Cl s
119 -3.914015 4 Cl s 51 -1.727294 2 C py
121 -1.527066 4 Cl py 86 1.416509 3 Cl py
25 -1.272046 1 S pz 85 -1.241867 3 Cl px
120 1.243001 4 Cl px 48 -1.028787 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024615D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.472126 2 C s 84 -5.552749 3 Cl s
119 -5.546326 4 Cl s 50 5.082468 2 C px
24 2.760951 1 S py 51 -2.416173 2 C py
87 -1.756201 3 Cl pz 19 -1.627729 1 S px
136 1.635604 5 H s 122 1.377235 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288598D-01
MO Center= 3.4D-01, 1.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.458091 1 S s 84 -5.743973 3 Cl s
119 -5.755645 4 Cl s 50 4.238503 2 C px
23 3.088625 1 S px 87 -1.770284 3 Cl pz
120 1.374834 4 Cl px 85 1.354042 3 Cl px
19 1.265163 1 S px 121 -1.257899 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.397856D-01
MO Center= 5.0D-01, 1.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.443421 3 Cl s 119 -7.444841 4 Cl s
52 3.455163 2 C pz 87 2.524284 3 Cl pz
122 1.936778 4 Cl pz 121 -1.604220 4 Cl py
120 1.376383 4 Cl px 85 -1.350190 3 Cl px
51 -1.118525 2 C py 68 -0.995673 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735887D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.885886 2 C s 84 -13.613140 3 Cl s
119 -13.593791 4 Cl s 22 -9.954407 1 S s
51 -8.350755 2 C py 87 -3.040670 3 Cl pz
122 2.730113 4 Cl pz 52 -2.699138 2 C pz
120 2.193451 4 Cl px 85 2.161685 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788105D-01
MO Center= -1.8D+00, -6.8D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.804755 2 C s 22 -4.795963 1 S s
20 -2.388020 1 S py 84 -2.257364 3 Cl s
119 -2.255235 4 Cl s 51 -1.998356 2 C py
23 -1.968993 1 S px 24 1.925282 1 S py
136 1.296504 5 H s 19 1.239714 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962352D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.570716 1 S pz 25 -1.706801 1 S pz
18 -0.901350 1 S pz 20 -0.823230 1 S py
24 0.546345 1 S py 83 0.461396 3 Cl pz
118 0.452940 4 Cl pz 116 0.406370 4 Cl px
81 -0.399126 3 Cl px 17 0.288829 1 S py
Vector 53 Occ=0.000000D+00 E= 4.986282D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.732521 1 S px 22 2.510305 1 S s
49 2.302633 2 C s 84 -1.731245 3 Cl s
119 -1.726977 4 Cl s 50 1.645168 2 C px
20 1.042033 1 S py 23 -0.992892 1 S px
136 -0.945350 5 H s 24 -0.828528 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610883D-01
MO Center= -4.8D-02, -1.7D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.899473 3 Cl s 119 -1.592204 4 Cl s
87 1.151182 3 Cl pz 83 -1.074337 3 Cl pz
52 1.018582 2 C pz 21 0.910141 1 S pz
118 -0.899602 4 Cl pz 122 0.882027 4 Cl pz
48 -0.805377 2 C pz 116 -0.699930 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.621242D-01
MO Center= -5.9D-01, 2.9D-02, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.249058 2 C s 119 -7.260528 4 Cl s
84 -7.195274 3 Cl s 22 -4.591156 1 S s
51 -4.565814 2 C py 135 -2.524868 5 H s
20 -1.767978 1 S py 50 1.620460 2 C px
136 1.547527 5 H s 52 -1.458379 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792811D-01
MO Center= -9.7D-01, -4.7D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.721321 3 Cl s 119 -1.726149 4 Cl s
52 1.660981 2 C pz 117 -0.590354 4 Cl py
51 -0.536799 2 C py 32 -0.452496 1 S d -1
82 0.433910 3 Cl py 83 0.409427 3 Cl pz
120 0.305046 4 Cl px 85 -0.302505 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890952D-01
MO Center= 6.5D-01, -1.4D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.590055 1 S s 45 -1.407092 2 C s
83 1.201486 3 Cl pz 135 -1.084793 5 H s
118 -0.927625 4 Cl pz 117 0.754506 4 Cl py
116 -0.746989 4 Cl px 19 0.741276 1 S px
81 -0.733772 3 Cl px 87 -0.633495 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.072106D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.308733 3 Cl pz 118 1.254449 4 Cl pz
52 1.131772 2 C pz 119 -1.048088 4 Cl s
84 1.034473 3 Cl s 122 -0.676494 4 Cl pz
87 -0.512225 3 Cl pz 117 -0.492173 4 Cl py
86 0.447767 3 Cl py 80 -0.430316 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247839D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.493517 2 C s 84 -4.109496 3 Cl s
119 -4.104889 4 Cl s 135 -3.894848 5 H s
20 -3.222839 1 S py 51 -2.596028 2 C py
22 -2.167339 1 S s 136 1.954129 5 H s
24 1.697406 1 S py 21 -1.030960 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420460D-01
MO Center= 3.7D-01, -1.5D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.672049 2 C s 84 -2.604474 3 Cl s
119 -2.601220 4 Cl s 45 1.555743 2 C s
135 -1.477211 5 H s 51 -1.293984 2 C py
117 -1.292901 4 Cl py 83 -1.221605 3 Cl pz
22 0.995015 1 S s 20 -0.829429 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472550D-01
MO Center= 2.0D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.742581 2 C s 50 2.161024 2 C px
84 -2.144497 3 Cl s 119 -2.145712 4 Cl s
46 -1.560480 2 C px 6 -1.197213 1 S s
51 -1.010507 2 C py 122 0.918897 4 Cl pz
87 -0.867313 3 Cl pz 118 -0.827846 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506407D-01
MO Center= 4.6D-01, 1.5D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.282230 2 C s 135 -2.121689 5 H s
22 -1.971115 1 S s 136 1.935086 5 H s
20 -1.658923 1 S py 84 -1.286332 3 Cl s
119 -1.285460 4 Cl s 24 1.264104 1 S py
51 -1.270006 2 C py 81 -1.070530 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563540D-01
MO Center= 7.9D-01, 5.2D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.460124 3 Cl px 116 -1.456090 4 Cl px
85 -1.180017 3 Cl px 120 1.175265 4 Cl px
83 0.672130 3 Cl pz 25 0.614867 1 S pz
78 -0.577143 3 Cl px 87 -0.577502 3 Cl pz
113 0.575188 4 Cl px 118 0.498545 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601042D-01
MO Center= 4.8D-01, 1.3D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.286278 2 C s 22 -3.865569 1 S s
84 -3.019314 3 Cl s 119 -3.024338 4 Cl s
51 -2.723052 2 C py 45 -1.474162 2 C s
135 -1.296800 5 H s 136 1.239512 5 H s
122 1.175452 4 Cl pz 82 -1.059331 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.626113D-01
MO Center= 7.1D-01, -3.3D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.505883 3 Cl py 117 -1.413593 4 Cl py
86 -1.163350 3 Cl py 52 -1.052180 2 C pz
121 1.035210 4 Cl py 48 0.713160 2 C pz
79 -0.671422 3 Cl py 118 -0.634833 4 Cl pz
84 -0.592366 3 Cl s 122 0.572893 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991727D-01
MO Center= 3.4D-01, 1.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.365546 2 C pz 52 -0.734969 2 C pz
83 0.637563 3 Cl pz 118 0.501180 4 Cl pz
93 0.441482 3 Cl d -2 47 -0.439076 2 C py
25 0.427196 1 S pz 117 -0.388161 4 Cl py
131 0.372179 4 Cl d 1 44 -0.355140 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063847D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.757740 2 C s 22 -4.237444 1 S s
136 1.846644 5 H s 84 -1.828502 3 Cl s
119 -1.828101 4 Cl s 51 -1.167363 2 C py
20 -0.969926 1 S py 6 0.912670 1 S s
24 0.916437 1 S py 23 -0.771970 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445354D-01
MO Center= 6.4D-01, 5.4D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.539434 2 C pz 84 0.521720 3 Cl s
119 -0.523978 4 Cl s 117 -0.521058 4 Cl py
97 0.488567 3 Cl d 2 129 0.435913 4 Cl d -1
83 0.381172 3 Cl pz 82 0.368231 3 Cl py
21 0.343860 1 S pz 86 -0.295929 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561892D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.470381 1 S s 49 3.440347 2 C s
84 -3.033150 3 Cl s 119 -3.030250 4 Cl s
50 1.122211 2 C px 46 1.103147 2 C px
136 -1.008830 5 H s 19 0.987577 1 S px
51 -0.857711 2 C py 6 -0.703069 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706266D-01
MO Center= 2.9D-01, 2.7D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.162050 3 Cl s 119 -2.159379 4 Cl s
48 1.751511 2 C pz 118 0.834859 4 Cl pz
83 0.753519 3 Cl pz 116 0.681965 4 Cl px
81 -0.672491 3 Cl px 87 0.600183 3 Cl pz
47 -0.563252 2 C py 44 -0.473696 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066954D-01
MO Center= -1.0D+00, -4.4D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.422747 2 C s 6 -2.670018 1 S s
84 -2.275146 3 Cl s 119 -2.275611 4 Cl s
22 1.740951 1 S s 50 1.642132 2 C px
46 -1.513662 2 C px 51 -1.363834 2 C py
5 1.062845 1 S s 24 0.717643 1 S py
Vector 72 Occ=0.000000D+00 E= 8.743079D-01
MO Center= -9.5D-02, -1.2D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.881304 1 S pz 83 -0.760865 3 Cl pz
119 0.727772 4 Cl s 81 -0.722287 3 Cl px
84 -0.718769 3 Cl s 116 0.713343 4 Cl px
25 -0.707791 1 S pz 48 -0.678170 2 C pz
85 0.609754 3 Cl px 120 -0.609147 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807353D-01
MO Center= -8.1D-02, 4.4D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.143471 2 C s 6 -2.740495 1 S s
46 -2.235941 2 C px 84 -1.332949 3 Cl s
119 -1.328139 4 Cl s 22 -1.234579 1 S s
51 -1.133426 2 C py 16 -0.800298 1 S px
19 -0.793151 1 S px 47 -0.723581 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913053D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.890230 2 C s 84 -6.052529 3 Cl s
119 -6.050826 4 Cl s 22 -2.577232 1 S s
51 -2.558956 2 C py 47 -2.104818 2 C py
6 -2.027198 1 S s 87 -1.405805 3 Cl pz
122 1.065442 4 Cl pz 120 0.950932 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.968696D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.600504 3 Cl s 119 -1.598179 4 Cl s
48 0.892033 2 C pz 81 -0.706030 3 Cl px
116 0.707373 4 Cl px 122 0.557169 4 Cl pz
117 -0.552182 4 Cl py 96 0.511009 3 Cl d 1
87 0.493185 3 Cl pz 82 0.484764 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.577760D-01
MO Center= -3.1D-01, 4.0D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.156136 2 C s 119 -2.117090 4 Cl s
84 -2.094606 3 Cl s 50 1.612526 2 C px
24 1.239576 1 S py 45 1.150932 2 C s
20 -1.098820 1 S py 46 -1.096022 2 C px
134 -0.991605 5 H s 136 0.661298 5 H s
Vector 77 Occ=0.000000D+00 E= 9.656595D-01
MO Center= -1.4D-01, 3.1D-01, -9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.273399 3 Cl s 119 -2.245253 4 Cl s
52 1.995590 2 C pz 48 -1.855553 2 C pz
68 -1.144929 3 Cl s 103 1.137867 4 Cl s
121 -0.647663 4 Cl py 51 -0.638684 2 C py
44 0.634144 2 C pz 21 0.628059 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.778739D-01
MO Center= -5.3D-01, 2.9D-02, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.502394 2 C s 84 -2.787084 3 Cl s
119 -2.783742 4 Cl s 6 -2.755631 1 S s
22 1.998912 1 S s 46 -1.721548 2 C px
50 1.646552 2 C px 134 1.248573 5 H s
45 1.199268 2 C s 135 -1.156145 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040428D+00
MO Center= -1.5D+00, -7.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811258 2 C s 6 -4.838021 1 S s
84 -4.009709 3 Cl s 119 -4.003608 4 Cl s
22 -3.374449 1 S s 51 -3.103958 2 C py
5 2.059774 1 S s 19 -1.791992 1 S px
52 -0.998530 2 C pz 122 0.836302 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061854D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.311038 4 Cl s 84 1.296286 3 Cl s
142 1.083349 5 H pz 52 1.047724 2 C pz
48 -0.854820 2 C pz 32 0.555185 1 S d -1
118 0.543567 4 Cl pz 68 -0.487915 3 Cl s
103 0.486437 4 Cl s 82 -0.396145 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108854D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.457949 2 C s 84 -4.685570 3 Cl s
119 -4.680314 4 Cl s 51 -2.339618 2 C py
50 1.784993 2 C px 87 -1.217302 3 Cl pz
46 -1.135010 2 C px 6 -1.119291 1 S s
22 -1.100501 1 S s 140 -1.074931 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187009D+00
MO Center= -3.6D-01, 2.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.515160 2 C s 22 -6.597918 1 S s
45 -4.890827 2 C s 51 -2.732564 2 C py
6 2.602724 1 S s 23 -2.499793 1 S px
84 -2.304115 3 Cl s 119 -2.299931 4 Cl s
41 1.996505 2 C s 19 1.279284 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264832D+00
MO Center= -7.4D-02, 2.7D-01, -9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.810589 2 C s 22 -2.632848 1 S s
84 -2.095935 3 Cl s 119 -2.085638 4 Cl s
51 -1.573137 2 C py 47 -1.339550 2 C py
45 -0.793406 2 C s 62 -0.768584 2 C d 2
23 -0.751760 1 S px 103 -0.728584 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300740D+00
MO Center= 2.9D-01, 3.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.546068 3 Cl s 119 -2.557474 4 Cl s
68 -1.736082 3 Cl s 103 1.734537 4 Cl s
67 1.453607 3 Cl s 102 -1.452064 4 Cl s
52 1.091174 2 C pz 87 0.954164 3 Cl pz
61 -0.842348 2 C d 1 122 0.779782 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311060D+00
MO Center= -8.8D-02, 2.8D-01, -9.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.053648 3 Cl s 119 -1.048254 4 Cl s
67 0.958538 3 Cl s 102 -0.959386 4 Cl s
68 -0.893290 3 Cl s 103 0.894661 4 Cl s
59 -0.773027 2 C d -1 48 0.738042 2 C pz
87 0.563202 3 Cl pz 61 0.533249 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318069D+00
MO Center= 1.5D-02, 3.9D-01, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.841714 2 C s 60 -0.797543 2 C d 0
62 0.759614 2 C d 2 58 -0.573221 2 C d -2
68 0.551110 3 Cl s 103 0.549016 4 Cl s
81 -0.483573 3 Cl px 116 -0.483843 4 Cl px
45 -0.472343 2 C s 67 -0.448064 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445058D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.906017 2 C s 6 -3.999261 1 S s
68 -2.296123 3 Cl s 103 -2.292749 4 Cl s
47 -1.969147 2 C py 16 -1.684117 1 S px
41 -1.643271 2 C s 49 1.644697 2 C s
46 -1.388480 2 C px 67 1.306912 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507678D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.988049 2 C s 46 -3.328473 2 C px
17 -2.550188 1 S py 84 -2.277529 3 Cl s
119 -2.272546 4 Cl s 135 -1.920848 5 H s
141 -1.876068 5 H py 134 -1.833014 5 H s
68 1.627666 3 Cl s 103 1.618171 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529297D+00
MO Center= 1.1D-01, 4.7D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.599304 2 C pz 68 3.331898 3 Cl s
103 -3.338878 4 Cl s 61 -1.570994 2 C d 1
52 -1.507391 2 C pz 84 -1.509164 3 Cl s
119 1.514897 4 Cl s 83 1.219566 3 Cl pz
47 -1.158164 2 C py 67 -1.136099 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545864D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.911097 2 C s 6 3.006170 1 S s
22 -2.941985 1 S s 46 2.687085 2 C px
68 -2.654706 3 Cl s 103 -2.649598 4 Cl s
45 2.157193 2 C s 135 -2.129180 5 H s
141 -1.808879 5 H py 134 -1.532903 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918253D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.037505 1 S pz 15 -1.725021 1 S pz
21 -1.282325 1 S pz 48 -0.667969 2 C pz
25 0.663274 1 S pz 17 -0.654101 1 S py
14 0.553806 1 S py 20 0.411553 1 S py
12 0.393682 1 S pz 68 -0.349562 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978227D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.558058 2 C s 17 2.460057 1 S py
6 -2.116435 1 S s 84 -1.995932 3 Cl s
119 -1.994304 4 Cl s 16 -1.856456 1 S px
134 1.565957 5 H s 14 -1.459991 1 S py
20 -1.371239 1 S py 13 1.144463 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121138D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.704524 1 S s 16 2.611220 1 S px
45 -2.401122 2 C s 17 2.258476 1 S py
6 2.088333 1 S s 46 1.558352 2 C px
13 -1.481062 1 S px 49 1.188569 2 C s
14 -1.085766 1 S py 50 -1.071926 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402795D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.754286 1 S d -1 32 -0.570724 1 S d -1
84 0.541386 3 Cl s 29 0.531794 1 S d 1
119 -0.534095 4 Cl s 28 0.469263 1 S d 0
52 0.419946 2 C pz 34 -0.393187 1 S d 1
33 -0.354076 1 S d 0 30 0.264551 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406544D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.055914 2 C s 6 1.080010 1 S s
134 -0.903142 5 H s 84 -0.828168 3 Cl s
119 -0.832173 4 Cl s 28 0.733512 1 S d 0
33 -0.673737 1 S d 0 51 -0.620534 2 C py
27 -0.601816 1 S d -1 32 0.593808 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428335D+00
MO Center= -1.2D+00, -8.6D-02, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.767657 1 S d 1 34 -0.603449 1 S d 1
75 0.491915 3 Cl px 110 -0.490812 4 Cl px
27 -0.469523 1 S d -1 78 -0.471772 3 Cl px
113 0.470441 4 Cl px 32 0.380178 1 S d -1
48 -0.335588 2 C pz 81 0.310900 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470273D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.243758 3 Cl py 76 1.169440 3 Cl py
115 1.133505 4 Cl pz 112 -1.059094 4 Cl pz
82 0.785935 3 Cl py 118 -0.750497 4 Cl pz
114 0.719676 4 Cl py 111 -0.681510 4 Cl py
78 0.602791 3 Cl px 113 -0.593129 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482045D+00
MO Center= 6.4D-01, 3.6D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.097207 4 Cl py 79 1.054654 3 Cl py
111 -1.030240 4 Cl py 49 0.996283 2 C s
76 -0.989640 3 Cl py 78 0.832616 3 Cl px
113 0.832440 4 Cl px 75 -0.777409 3 Cl px
110 -0.777269 4 Cl px 117 -0.660080 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501075D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.838095 1 S d 2 30 0.766664 1 S d 2
45 0.661792 2 C s 16 -0.540410 1 S px
47 -0.517692 2 C py 6 -0.489382 1 S s
26 -0.475017 1 S d -2 49 -0.450291 2 C s
134 -0.411120 5 H s 31 0.389164 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506066D+00
MO Center= 6.0D-01, 5.8D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.264387 4 Cl py 80 1.182264 3 Cl pz
111 1.124584 4 Cl py 77 -1.041964 3 Cl pz
79 0.705649 3 Cl py 117 0.676804 4 Cl py
76 -0.634329 3 Cl py 83 -0.626477 3 Cl pz
115 0.554135 4 Cl pz 112 -0.481568 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518899D+00
MO Center= 4.6D-01, -8.3D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.012856 2 C s 22 -1.078232 1 S s
78 -1.051956 3 Cl px 113 -1.047827 4 Cl px
75 0.952811 3 Cl px 110 0.948737 4 Cl px
79 0.876184 3 Cl py 76 -0.808589 3 Cl py
84 -0.702375 3 Cl s 119 -0.702206 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569069D+00
MO Center= 1.3D-03, -6.2D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.420420 2 C s 134 1.344802 5 H s
17 1.076034 1 S py 46 0.916701 2 C px
80 -0.820599 3 Cl pz 115 0.751432 4 Cl pz
45 -0.718832 2 C s 77 0.703361 3 Cl pz
31 0.677710 1 S d -2 112 -0.651812 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599658D+00
MO Center= 6.8D-01, 2.9D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.985998 4 Cl px 78 -0.976840 3 Cl px
48 0.944375 2 C pz 52 -0.925319 2 C pz
84 -0.910365 3 Cl s 119 0.909508 4 Cl s
80 0.795673 3 Cl pz 110 -0.776424 4 Cl px
75 0.769566 3 Cl px 115 0.729949 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605597D+00
MO Center= 1.3D-01, 5.7D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.414582 2 C s 84 -1.431609 3 Cl s
119 -1.432314 4 Cl s 50 0.961034 2 C px
134 -0.909782 5 H s 46 -0.864142 2 C px
17 -0.848203 1 S py 31 -0.778461 1 S d -2
51 -0.693569 2 C py 24 0.662171 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618112D+00
MO Center= 3.8D-01, -2.6D-02, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331543 1 S s 49 -1.240743 2 C s
80 -0.658233 3 Cl pz 114 -0.577980 4 Cl py
77 0.552335 3 Cl pz 31 -0.515772 1 S d -2
135 -0.509530 5 H s 111 0.489906 4 Cl py
92 0.441567 3 Cl d 2 45 0.412875 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620201D+00
MO Center= 7.1D-01, 1.4D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.594989 3 Cl d 2 78 0.484377 3 Cl px
113 -0.485209 4 Cl px 127 -0.432152 4 Cl d 2
75 -0.400060 3 Cl px 97 -0.401243 3 Cl d 2
110 0.400545 4 Cl px 126 -0.401014 4 Cl d 1
91 -0.394750 3 Cl d 1 124 0.388442 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632673D+00
MO Center= 5.7D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.842409 2 C pz 113 0.686441 4 Cl px
78 -0.682477 3 Cl px 110 -0.535724 4 Cl px
75 0.532912 3 Cl px 89 0.440474 3 Cl d -1
88 0.418633 3 Cl d -2 124 0.415729 4 Cl d -1
68 0.383223 3 Cl s 103 -0.382907 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695849D+00
MO Center= 1.0D-01, 7.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.511035 2 C s 45 1.474519 2 C s
17 -1.294397 1 S py 134 -1.189528 5 H s
84 1.062663 3 Cl s 119 1.061157 4 Cl s
46 -0.977416 2 C px 6 -0.950485 1 S s
16 -0.941790 1 S px 31 -0.787069 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713586D+00
MO Center= 5.8D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565803 4 Cl d 2 89 0.501141 3 Cl d -1
48 -0.483604 2 C pz 132 -0.433542 4 Cl d 2
94 -0.396320 3 Cl d -1 84 0.376826 3 Cl s
119 -0.377031 4 Cl s 88 -0.350100 3 Cl d -2
29 0.339588 1 S d 1 126 -0.338071 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740649D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.600064 2 C s 6 -1.746983 1 S s
22 -1.723343 1 S s 84 -1.326951 3 Cl s
119 -1.326270 4 Cl s 47 -1.097511 2 C py
51 -0.946756 2 C py 45 0.922281 2 C s
16 -0.861094 1 S px 134 0.769359 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753003D+00
MO Center= 6.2D-01, 1.1D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.611019 2 C s 84 -2.379074 3 Cl s
119 -2.377173 4 Cl s 6 -1.339871 1 S s
46 -1.327096 2 C px 51 -1.139775 2 C py
50 1.014028 2 C px 134 0.892252 5 H s
135 -0.794511 5 H s 20 -0.686237 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788474D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.248252 2 C pz 68 0.643054 3 Cl s
103 -0.643435 4 Cl s 52 -0.635657 2 C pz
125 -0.586873 4 Cl d 0 115 0.525429 4 Cl pz
80 0.491312 3 Cl pz 130 0.482049 4 Cl d 0
84 -0.444138 3 Cl s 119 0.445315 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.805590D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.225512 2 C pz 68 0.833524 3 Cl s
103 -0.834893 4 Cl s 83 0.667097 3 Cl pz
84 0.595247 3 Cl s 119 -0.595461 4 Cl s
90 -0.582337 3 Cl d 0 95 0.545166 3 Cl d 0
118 0.509324 4 Cl pz 124 -0.490078 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856515D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.414004 5 H s 6 -2.019067 1 S s
49 1.968638 2 C s 45 1.797497 2 C s
133 -1.143830 5 H s 135 -1.089123 5 H s
84 -1.071674 3 Cl s 119 -1.070360 4 Cl s
47 -0.840366 2 C py 19 -0.758011 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942147D+00
MO Center= -2.4D-01, -3.3D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.692352 2 C s 134 -2.531467 5 H s
45 2.323025 2 C s 17 -1.514951 1 S py
68 -1.360273 3 Cl s 103 -1.358583 4 Cl s
47 -1.231763 2 C py 22 -1.156221 1 S s
141 -0.932239 5 H py 133 0.878655 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184838D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.879268 2 C s 45 3.579906 2 C s
6 -1.661655 1 S s 22 1.658184 1 S s
43 -1.585697 2 C py 16 -1.406200 1 S px
39 1.077238 2 C py 84 1.041802 3 Cl s
119 1.040431 4 Cl s 68 -0.806962 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367012D+00
MO Center= -8.0D-02, 5.1D-01, -1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795396 2 C px 103 -1.200774 4 Cl s
68 -1.194006 3 Cl s 38 -1.161995 2 C px
6 1.042426 1 S s 80 -1.018957 3 Cl pz
45 0.959517 2 C s 16 0.859041 1 S px
46 0.823364 2 C px 115 0.801764 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380370D+00
MO Center= 2.9D-02, 5.4D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.629232 2 C pz 68 1.560470 3 Cl s
103 -1.553393 4 Cl s 80 1.148136 3 Cl pz
40 -1.098094 2 C pz 61 -1.068752 2 C d 1
48 0.971708 2 C pz 113 0.858768 4 Cl px
78 -0.849377 3 Cl px 115 0.817587 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586681D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.924099 2 C s 57 -1.014438 2 C d 2
45 -0.770801 2 C s 62 0.727998 2 C d 2
84 -0.700593 3 Cl s 119 -0.700252 4 Cl s
22 -0.663819 1 S s 51 -0.518064 2 C py
47 0.439370 2 C py 54 0.415288 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639184D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.874087 2 C d 0 46 0.631372 2 C px
49 -0.615111 2 C s 58 -0.605188 2 C d -2
60 -0.508371 2 C d 0 80 -0.510031 3 Cl pz
103 -0.496822 4 Cl s 68 -0.488516 3 Cl s
115 0.479511 4 Cl pz 119 0.449690 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642140D+00
MO Center= -1.4D-01, 6.6D-01, 2.7D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.893961 2 C pz 68 0.793009 3 Cl s
59 -0.784134 2 C d -1 103 -0.785950 4 Cl s
54 0.700592 2 C d -1 56 -0.702020 2 C d 1
113 0.489047 4 Cl px 78 -0.484748 3 Cl px
60 -0.480488 2 C d 0 80 0.451655 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729156D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.686416 2 C px 6 1.555745 1 S s
58 -1.156752 2 C d -2 53 1.035739 2 C d -2
22 -0.834897 1 S s 16 0.749785 1 S px
68 -0.736399 3 Cl s 103 -0.734319 4 Cl s
84 0.694221 3 Cl s 119 0.692992 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739813D+00
MO Center= -1.7D-01, 6.4D-01, 2.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.063971 2 C pz 56 0.805714 2 C d 1
61 -0.709375 2 C d 1 54 0.665317 2 C d -1
103 -0.644647 4 Cl s 68 0.640913 3 Cl s
59 -0.601303 2 C d -1 55 0.422399 2 C d 0
60 -0.380918 2 C d 0 47 -0.342383 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937182D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188960 5 H pz 142 -0.785810 5 H pz
84 -0.625301 3 Cl s 119 0.628201 4 Cl s
138 -0.381821 5 H py 52 -0.350308 2 C pz
141 0.252388 5 H py 21 0.231010 1 S pz
118 -0.147428 4 Cl pz 83 -0.131363 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997752D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.560935 2 C s 6 -1.610784 1 S s
137 1.086595 5 H px 84 -1.010039 3 Cl s
119 -1.009253 4 Cl s 140 -0.831416 5 H px
141 0.738752 5 H py 135 0.696162 5 H s
138 -0.609180 5 H py 51 -0.574594 2 C py
Vector 126 Occ=0.000000D+00 E= 4.088001D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.870232 2 C s 84 -1.814818 3 Cl s
119 -1.812794 4 Cl s 22 -1.308719 1 S s
135 -1.222927 5 H s 141 -1.144627 5 H py
51 -1.130472 2 C py 138 1.067361 5 H py
137 0.584653 5 H px 47 -0.549231 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266471D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015939 1 S s 49 -2.827077 2 C s
3 -2.562223 1 S s 5 -1.886855 1 S s
84 1.075530 3 Cl s 119 1.075019 4 Cl s
6 0.990559 1 S s 51 0.721075 2 C py
2 0.456619 1 S s 134 0.341199 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012386D+01
MO Center= 8.0D-01, 5.4D-02, -9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.305004 4 Cl s 66 2.187770 3 Cl s
100 1.942154 4 Cl s 65 -1.843494 3 Cl s
102 1.461889 4 Cl s 67 -1.385529 3 Cl s
103 -1.182314 4 Cl s 84 -1.126935 3 Cl s
119 1.126000 4 Cl s 68 1.111987 3 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012466D+01
MO Center= 8.0D-01, 9.9D-02, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.308794 3 Cl s 101 2.191733 4 Cl s
49 -2.021276 2 C s 65 -1.942899 3 Cl s
100 -1.844270 4 Cl s 22 1.587083 1 S s
67 -1.503764 3 Cl s 102 -1.429538 4 Cl s
68 1.383974 3 Cl s 103 1.323994 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769612D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312376 1 S pz 9 -1.154768 1 S pz
15 -0.912168 1 S pz 18 0.593641 1 S pz
11 -0.421361 1 S py 8 0.370758 1 S py
21 -0.343774 1 S pz 14 0.292866 1 S py
17 -0.190588 1 S py 25 0.183291 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778465D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.436343 2 C s 11 1.088618 1 S py
8 -0.952307 1 S py 14 -0.790626 1 S py
10 -0.785065 1 S px 17 0.692822 1 S py
7 0.686480 1 S px 13 0.570315 1 S px
84 -0.569337 3 Cl s 119 -0.568918 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794126D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161745 1 S px 7 -1.003648 1 S px
16 0.933538 1 S px 13 -0.921020 1 S px
45 -0.884231 2 C s 11 0.760272 1 S py
6 0.736859 1 S s 17 0.698541 1 S py
22 -0.692895 1 S s 8 -0.656835 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365681D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182434 2 C s 36 2.026390 2 C s
49 1.939930 2 C s 45 -0.852204 2 C s
22 -0.809199 1 S s 41 0.586032 2 C s
84 -0.545425 3 Cl s 119 -0.545215 4 Cl s
51 -0.407323 2 C py 23 -0.278064 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612667D+01
MO Center= 7.9D-01, 7.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.140046 3 Cl py 70 2.118027 3 Cl py
109 -1.900060 4 Cl pz 106 -1.880334 4 Cl pz
76 -1.502341 3 Cl py 112 1.331864 4 Cl pz
108 -1.274229 4 Cl py 105 -1.261245 4 Cl py
111 0.895964 4 Cl py 72 -0.845294 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619553D+01
MO Center= 8.0D-01, 7.7D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.231133 3 Cl py 70 2.209609 3 Cl py
108 2.167414 4 Cl py 105 2.146548 4 Cl py
76 -1.574357 3 Cl py 111 -1.529941 4 Cl py
49 0.903512 2 C s 79 0.831857 3 Cl py
114 0.810038 4 Cl py 109 0.801791 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621246D+01
MO Center= 7.9D-01, 7.7D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.764310 4 Cl py 105 -1.747599 4 Cl py
72 1.626179 3 Cl px 69 1.610735 3 Cl px
107 -1.615195 4 Cl px 104 -1.599856 4 Cl px
74 1.398829 3 Cl pz 71 1.385470 3 Cl pz
111 1.247006 4 Cl py 73 1.160392 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625124D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.084288 3 Cl px 69 2.065245 3 Cl px
107 2.071394 4 Cl px 104 2.052466 4 Cl px
75 -1.476532 3 Cl px 110 -1.467350 4 Cl px
109 -1.263089 4 Cl pz 106 -1.251800 4 Cl pz
73 -0.950149 3 Cl py 70 -0.941538 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701531D+01
MO Center= 7.8D-01, 9.2D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.867991 3 Cl pz 74 1.871398 3 Cl pz
104 1.661272 4 Cl px 107 1.664419 4 Cl px
69 -1.639331 3 Cl px 72 -1.642436 3 Cl px
106 1.477556 4 Cl pz 109 1.480351 4 Cl pz
77 -1.416989 3 Cl pz 110 -1.257713 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727350D+01
MO Center= 7.8D-01, 9.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.270930 3 Cl pz 74 2.270401 3 Cl pz
106 -1.980118 4 Cl pz 109 -1.979713 4 Cl pz
77 -1.741641 3 Cl pz 112 1.517683 4 Cl pz
80 1.181038 3 Cl pz 105 1.109131 4 Cl py
108 1.108796 4 Cl py 45 -1.102588 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895682D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880639 1 S s 1 -1.538790 1 S s
3 -1.365234 1 S s 4 0.911469 1 S s
49 -0.636578 2 C s 5 -0.415447 1 S s
84 0.250137 3 Cl s 119 0.250008 4 Cl s
6 0.228536 1 S s 51 0.163319 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162248D+02
MO Center= 7.9D-01, 7.5D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.360630 4 Cl s 64 1.351870 3 Cl s
98 1.094211 4 Cl s 63 -1.087167 3 Cl s
100 1.031519 4 Cl s 65 -1.024877 3 Cl s
101 -0.704035 4 Cl s 66 0.699499 3 Cl s
102 0.327534 4 Cl s 67 -0.325375 3 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 7.9D-01, 8.1D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.360707 3 Cl s 99 1.351947 4 Cl s
63 -1.094228 3 Cl s 98 -1.087183 4 Cl s
65 -1.032011 3 Cl s 100 -1.025367 4 Cl s
66 0.705379 3 Cl s 101 0.700842 4 Cl s
49 -0.454037 2 C s 22 0.364562 1 S s
center of mass
--------------
x = -0.07427997 y = 0.12433282 z = -0.30859794
moments of inertia (a.u.)
------------------
567.627695669534 -46.144923766274 -14.953664668243
-46.144923766274 1008.272117118535 147.261590480428
-14.953664668243 147.261590480428 598.930314550443
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.006518 3.550900 3.550900 -7.095283
1 0 1 0 -0.729827 -3.211266 -3.211266 5.692704
1 0 0 1 0.113845 9.067192 9.067192 -18.020540
2 2 0 0 -42.103981 -151.921047 -151.921047 261.738112
2 1 1 0 0.440235 -12.703526 -12.703526 25.847287
2 1 0 1 0.132928 -5.327351 -5.327351 10.787629
2 0 2 0 -38.916029 -41.046861 -41.046861 43.177693
2 0 1 1 1.532934 36.810317 36.810317 -72.087700
2 0 0 2 -42.448130 -143.015710 -143.015710 243.583289
Line search:
step= 1.00 grad=-1.0D-07 hess=-2.9D-07 energy= -1357.286866 mode=accept
new step= 1.00 predicted energy= -1357.286866
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -1.76156047 -0.14455348 -0.22048576
2 C 6.0000 -0.19005190 0.67935280 0.03482832
3 Cl 17.0000 0.78521273 0.52634190 -1.55901801
4 Cl 17.0000 0.80224139 -0.37095931 1.22995921
5 H 1.0000 -1.41610351 -1.39231541 -0.62325798
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.9383352762
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.0952830455 5.6927044501 -18.0205397557
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 775.9
Time prior to 1st pass: 775.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868661334 -1.61D+03 1.07D-06 7.96D-09 777.2
d= 0,ls=0.0,diis 2 -1357.2868661328 5.20D-10 6.90D-07 1.31D-08 778.6
Total DFT energy = -1357.286866132845
One electron energy = -2380.534675459339
Coulomb energy = 862.379985411072
Exchange-Corr. energy = -88.070511360805
Nuclear repulsion energy = 248.938335276227
Numeric. integr. density = 58.000004180474
Total iterative time = 2.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972693D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045045D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029385 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622682D+00
MO Center= 7.8D-01, 5.2D-01, -1.5D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.612421 3 Cl s 65 0.493379 3 Cl s
64 -0.325345 3 Cl s 63 -0.121255 3 Cl s
101 -0.067235 4 Cl s 100 -0.054166 4 Cl s
67 0.049965 3 Cl s 99 0.035718 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622647D+00
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.612421 4 Cl s 100 0.493379 4 Cl s
99 -0.325345 4 Cl s 98 -0.121255 4 Cl s
66 0.067236 3 Cl s 65 0.054167 3 Cl s
102 0.050009 4 Cl s 64 -0.035719 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092493D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598028 1 S s 3 0.515966 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046399 1 S s 49 0.037258 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347044D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059404 3 Cl pz 69 -0.634466 3 Cl px
74 0.287178 3 Cl pz 72 -0.171989 3 Cl px
70 0.087666 3 Cl py 77 0.039548 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347009D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.802515 4 Cl pz 105 -0.686704 4 Cl py
104 0.645737 4 Cl px 109 0.217544 4 Cl pz
108 -0.186147 4 Cl py 107 0.175044 4 Cl px
112 0.029945 4 Cl pz 111 -0.025652 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.341534D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917380 3 Cl px 71 0.597421 3 Cl pz
70 -0.580214 3 Cl py 72 0.248578 3 Cl px
74 0.161882 3 Cl pz 73 -0.157217 3 Cl py
75 0.033143 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341500D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.908606 4 Cl px 106 -0.833777 4 Cl pz
107 0.246201 4 Cl px 109 -0.225925 4 Cl pz
105 -0.119983 4 Cl py 110 0.032826 4 Cl px
108 -0.032510 4 Cl py 112 -0.030125 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341406D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091166 3 Cl py 69 0.538806 3 Cl px
73 0.295664 3 Cl py 71 0.232381 3 Cl pz
72 0.145999 3 Cl px 74 0.062964 3 Cl pz
76 0.039426 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341372D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.023841 4 Cl py 104 0.540270 4 Cl px
106 0.441381 4 Cl pz 108 0.277420 4 Cl py
107 0.146395 4 Cl px 109 0.119599 4 Cl pz
111 0.037002 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014190D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642972 1 S py 8 0.343870 1 S py
10 0.215862 1 S px 12 0.205242 1 S pz
7 0.115485 1 S px 9 0.109766 1 S pz
14 0.050933 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011130D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674997 1 S px 7 0.361344 1 S px
11 -0.204546 1 S py 8 -0.109463 1 S py
12 -0.069665 1 S pz 13 0.052572 1 S px
9 -0.037282 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007899D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675069 1 S pz 9 0.361683 1 S pz
11 -0.216820 1 S py 8 -0.116166 1 S py
15 0.050545 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.826459D-01
MO Center= 3.2D-01, 1.7D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342502 3 Cl s 102 0.342069 4 Cl s
68 0.314135 3 Cl s 103 0.313743 4 Cl s
49 -0.290457 2 C s 41 0.238227 2 C s
66 -0.232975 3 Cl s 101 -0.232683 4 Cl s
5 0.176185 1 S s 22 0.131535 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117415D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441292 3 Cl s 102 -0.441615 4 Cl s
68 0.402028 3 Cl s 103 -0.402323 4 Cl s
66 -0.295540 3 Cl s 101 0.295759 4 Cl s
65 -0.146951 3 Cl s 100 0.147060 4 Cl s
64 0.074640 3 Cl s 99 -0.074696 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.561352D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543490 1 S s 6 0.344144 1 S s
4 -0.311556 1 S s 67 -0.204830 3 Cl s
102 -0.204956 4 Cl s 68 -0.193661 3 Cl s
103 -0.193775 4 Cl s 3 -0.168620 1 S s
66 0.136208 3 Cl s 101 0.136292 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636287D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367775 2 C s 45 0.323842 2 C s
49 -0.231316 2 C s 5 -0.226830 1 S s
68 -0.196269 3 Cl s 103 -0.196130 4 Cl s
6 -0.176614 1 S s 67 -0.177200 3 Cl s
102 -0.177085 4 Cl s 17 0.139605 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266719D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295316 1 S py 80 -0.182484 3 Cl pz
134 -0.176975 5 H s 42 -0.172676 2 C px
115 0.169871 4 Cl pz 14 0.160221 1 S py
6 0.132621 1 S s 71 0.119102 3 Cl pz
46 -0.117319 2 C px 133 -0.117725 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930686D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233778 4 Cl px 78 0.231962 3 Cl px
44 0.204780 2 C pz 80 -0.190584 3 Cl pz
114 0.155563 4 Cl py 48 0.154705 2 C pz
104 0.149494 4 Cl px 69 -0.148306 3 Cl px
18 0.138109 1 S pz 40 0.123899 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658431D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293928 2 C s 16 0.269286 1 S px
6 -0.226287 1 S s 114 -0.224270 4 Cl py
79 -0.189094 3 Cl py 5 -0.160277 1 S s
22 -0.156685 1 S s 13 0.144361 1 S px
105 0.140957 4 Cl py 117 -0.132558 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.326948D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264712 3 Cl py 115 0.254815 4 Cl pz
49 -0.216883 2 C s 82 0.169654 3 Cl py
6 -0.165686 1 S s 70 -0.164512 3 Cl py
78 -0.162500 3 Cl px 106 -0.160580 4 Cl pz
113 -0.160335 4 Cl px 118 0.160514 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027820D-01
MO Center= 5.6D-01, 4.0D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344250 4 Cl py 79 -0.305016 3 Cl py
117 0.233567 4 Cl py 82 -0.214369 3 Cl py
105 -0.210477 4 Cl py 70 0.187772 3 Cl py
80 -0.163939 3 Cl pz 111 0.158323 4 Cl py
78 -0.156625 3 Cl px 113 0.155551 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817970D-01
MO Center= -1.7D-01, 4.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308469 1 S px 78 0.303493 3 Cl px
113 0.304054 4 Cl px 81 0.215753 3 Cl px
116 0.216011 4 Cl px 69 -0.187030 3 Cl px
104 -0.187382 4 Cl px 6 -0.171544 1 S s
13 0.160137 1 S px 19 0.155275 1 S px
Vector 27 Occ=2.000000D+00 E=-1.739965D-01
MO Center= 7.1D-01, 1.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379055 4 Cl pz 80 0.283430 3 Cl pz
118 0.273487 4 Cl pz 79 -0.251921 3 Cl py
106 -0.230777 4 Cl pz 83 0.200503 3 Cl pz
82 -0.187090 3 Cl py 112 0.174451 4 Cl pz
71 -0.172955 3 Cl pz 78 0.158283 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289970D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503235 1 S pz 21 0.346879 1 S pz
15 0.242210 1 S pz 78 -0.199594 3 Cl px
113 0.199746 4 Cl px 12 -0.166932 1 S pz
17 -0.161667 1 S py 81 -0.154390 3 Cl px
116 0.154334 4 Cl px 69 0.121641 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.919233D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388629 2 C s 47 0.307713 2 C py
43 0.267150 2 C py 49 0.259177 2 C s
22 -0.244824 1 S s 41 0.241804 2 C s
114 -0.226675 4 Cl py 79 -0.195342 3 Cl py
117 -0.187967 4 Cl py 39 0.182545 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292940D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.435779 1 S s 136 -3.872433 5 H s
49 -2.299759 2 C s 23 1.793377 1 S px
24 -0.986508 1 S py 51 0.602446 2 C py
19 -0.559157 1 S px 6 -0.476492 1 S s
135 0.416451 5 H s 25 -0.327505 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612946D-01
MO Center= 1.2D+00, -3.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.837285 2 C s 84 -3.619393 3 Cl s
119 -3.616728 4 Cl s 50 2.068691 2 C px
87 -1.705990 3 Cl pz 122 1.427366 4 Cl pz
22 1.347008 1 S s 23 1.315871 1 S px
51 -1.296148 2 C py 120 1.166510 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634003D-01
MO Center= -1.6D+00, -5.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.094331 2 C s 22 -2.935636 1 S s
23 -2.512203 1 S px 136 -1.878327 5 H s
24 -1.681168 1 S py 51 -1.010343 2 C py
50 -0.847541 2 C px 84 -0.594319 3 Cl s
119 -0.595467 4 Cl s 25 -0.525234 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.708990D-01
MO Center= -2.1D+00, 7.0D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.423171 2 C s 22 -6.640116 1 S s
119 -2.932399 4 Cl s 84 -2.891816 3 Cl s
51 -2.604688 2 C py 136 1.333546 5 H s
24 -1.296985 1 S py 50 -1.169671 2 C px
19 -0.983167 1 S px 52 -0.816621 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714607D-01
MO Center= 8.0D-01, -8.9D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.471469 3 Cl s 119 -2.421548 4 Cl s
87 1.614471 3 Cl pz 52 1.522596 2 C pz
122 1.327060 4 Cl pz 120 0.979435 4 Cl px
85 -0.970625 3 Cl px 121 -0.891543 4 Cl py
25 0.648676 1 S pz 51 -0.465321 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885870D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.253238 1 S pz 52 -2.048592 2 C pz
84 -1.560296 3 Cl s 119 1.556899 4 Cl s
21 -0.993364 1 S pz 87 -0.805730 3 Cl pz
24 -0.725284 1 S py 121 0.716170 4 Cl py
51 0.657956 2 C py 120 -0.552284 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072706D-01
MO Center= -2.5D-01, 4.3D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.430685 2 C s 22 -6.602773 1 S s
84 -4.212924 3 Cl s 119 -4.209964 4 Cl s
136 3.566854 5 H s 51 -3.409396 2 C py
24 3.294087 1 S py 50 1.439560 2 C px
23 -1.195301 1 S px 87 -1.195702 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186972D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.982475 2 C s 22 -2.783114 1 S s
84 -1.893876 3 Cl s 119 -1.893176 4 Cl s
51 -1.592543 2 C py 23 -1.392325 1 S px
85 1.223904 3 Cl px 120 1.224204 4 Cl px
45 -0.604891 2 C s 50 -0.567972 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303590D-01
MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.379976 3 Cl py 121 -1.223713 4 Cl py
84 -0.700894 3 Cl s 119 0.695468 4 Cl s
122 -0.651505 4 Cl pz 82 -0.628608 3 Cl py
117 0.613535 4 Cl py 52 -0.448848 2 C pz
118 0.219724 4 Cl pz 87 0.186817 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341029D-01
MO Center= -5.3D-01, -4.0D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.487179 5 H s 22 -3.909213 1 S s
24 2.417858 1 S py 49 -1.572618 2 C s
121 1.181834 4 Cl py 20 -1.054578 1 S py
45 1.049789 2 C s 50 -1.012474 2 C px
87 1.002174 3 Cl pz 25 0.772930 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485895D-01
MO Center= 5.4D-01, 3.6D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.055770 2 C s 22 -8.554816 1 S s
51 -5.341277 2 C py 84 -4.967969 3 Cl s
119 -4.930034 4 Cl s 136 2.898964 5 H s
122 2.063950 4 Cl pz 23 -1.962684 1 S px
52 -1.745353 2 C pz 86 1.560395 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500152D-01
MO Center= -7.8D-02, 3.8D-01, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.402928 2 C pz 119 -1.829861 4 Cl s
84 1.725498 3 Cl s 120 1.378073 4 Cl px
85 -1.370368 3 Cl px 122 -1.287847 4 Cl pz
25 1.000584 1 S pz 87 -0.988163 3 Cl pz
86 0.876850 3 Cl py 51 -0.833470 2 C py
Vector 42 Occ=0.000000D+00 E= 2.572882D-01
MO Center= 7.4D-01, 6.0D-01, 4.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.313728 2 C pz 119 -2.042980 4 Cl s
84 2.015165 3 Cl s 85 1.225031 3 Cl px
120 -1.216729 4 Cl px 25 -1.130144 1 S pz
121 -0.859617 4 Cl py 81 -0.774509 3 Cl px
116 0.776069 4 Cl px 51 -0.754430 2 C py
Vector 43 Occ=0.000000D+00 E= 2.609992D-01
MO Center= -3.4D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.797994 2 C s 84 -5.850150 3 Cl s
50 5.813115 2 C px 119 -5.833603 4 Cl s
51 -2.518233 2 C py 24 1.930653 1 S py
136 1.690669 5 H s 22 1.328314 1 S s
87 -1.168606 3 Cl pz 122 0.992568 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717353D-01
MO Center= -1.0D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.618277 1 S s 49 -11.056138 2 C s
23 3.428504 1 S px 136 -3.070206 5 H s
50 2.062746 2 C px 6 -1.467704 1 S s
51 1.434145 2 C py 45 1.005569 2 C s
84 0.972716 3 Cl s 119 0.976999 4 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821526D-01
MO Center= -8.8D-01, 3.3D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.018065 2 C s 22 -3.483859 1 S s
135 2.633341 5 H s 23 -1.930778 1 S px
136 -1.863182 5 H s 24 -1.836164 1 S py
20 1.656982 1 S py 119 -1.294217 4 Cl s
84 -1.287406 3 Cl s 121 -1.082497 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879435D-01
MO Center= -3.7D-02, 4.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.367042 2 C pz 84 3.909601 3 Cl s
119 -3.913483 4 Cl s 51 -1.727140 2 C py
121 -1.526943 4 Cl py 86 1.416475 3 Cl py
25 -1.272101 1 S pz 85 -1.241812 3 Cl px
120 1.242987 4 Cl px 48 -1.028807 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024645D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.471918 2 C s 84 -5.552306 3 Cl s
119 -5.546302 4 Cl s 50 5.082231 2 C px
24 2.760930 1 S py 51 -2.416205 2 C py
87 -1.756099 3 Cl pz 19 -1.627749 1 S px
136 1.635615 5 H s 122 1.377196 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288603D-01
MO Center= 3.4D-01, 1.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.458025 1 S s 84 -5.744574 3 Cl s
119 -5.755251 4 Cl s 50 4.238524 2 C px
23 3.088611 1 S px 87 -1.770495 3 Cl pz
120 1.374756 4 Cl px 85 1.354151 3 Cl px
19 1.265155 1 S px 121 -1.257809 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.397859D-01
MO Center= 5.0D-01, 1.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.443077 3 Cl s 119 -7.445193 4 Cl s
52 3.455191 2 C pz 87 2.524187 3 Cl pz
122 1.936854 4 Cl pz 121 -1.604315 4 Cl py
120 1.376465 4 Cl px 85 -1.350114 3 Cl px
51 -1.118459 2 C py 68 -0.995612 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735898D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.885909 2 C s 84 -13.613108 3 Cl s
119 -13.593783 4 Cl s 22 -9.954459 1 S s
51 -8.350740 2 C py 87 -3.040661 3 Cl pz
122 2.730117 4 Cl pz 52 -2.699146 2 C pz
120 2.193440 4 Cl px 85 2.161670 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788109D-01
MO Center= -1.8D+00, -6.8D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.804824 2 C s 22 -4.795947 1 S s
20 -2.388000 1 S py 84 -2.257409 3 Cl s
119 -2.255267 4 Cl s 51 -1.998366 2 C py
23 -1.969012 1 S px 24 1.925269 1 S py
136 1.296501 5 H s 19 1.239754 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962354D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.570689 1 S pz 25 -1.706779 1 S pz
18 -0.901342 1 S pz 20 -0.823296 1 S py
24 0.546393 1 S py 83 0.461439 3 Cl pz
118 0.452918 4 Cl pz 116 0.406339 4 Cl px
81 -0.399170 3 Cl px 17 0.288849 1 S py
Vector 53 Occ=0.000000D+00 E= 4.986299D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.732487 1 S px 22 2.510366 1 S s
49 2.302485 2 C s 84 -1.731229 3 Cl s
119 -1.726913 4 Cl s 50 1.645180 2 C px
20 1.042020 1 S py 23 -0.992856 1 S px
136 -0.945351 5 H s 24 -0.828516 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610887D-01
MO Center= -4.8D-02, -1.7D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.893120 3 Cl s 119 -1.598605 4 Cl s
87 1.149989 3 Cl pz 83 -1.074902 3 Cl pz
52 1.017303 2 C pz 21 0.909678 1 S pz
118 -0.898924 4 Cl pz 122 0.883019 4 Cl pz
48 -0.805476 2 C pz 116 -0.699432 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.621258D-01
MO Center= -5.9D-01, 2.9D-02, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.249548 2 C s 119 -7.259161 4 Cl s
84 -7.197041 3 Cl s 22 -4.591272 1 S s
51 -4.565640 2 C py 135 -2.524948 5 H s
20 -1.767781 1 S py 50 1.620499 2 C px
136 1.547571 5 H s 52 -1.459321 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792820D-01
MO Center= -9.7D-01, -4.7D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.721210 3 Cl s 119 -1.726223 4 Cl s
52 1.660945 2 C pz 117 -0.590360 4 Cl py
51 -0.536842 2 C py 32 -0.452493 1 S d -1
82 0.433932 3 Cl py 83 0.409477 3 Cl pz
120 0.305044 4 Cl px 85 -0.302475 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890957D-01
MO Center= 6.5D-01, -1.4D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.589911 1 S s 45 -1.407126 2 C s
83 1.201511 3 Cl pz 135 -1.084832 5 H s
118 -0.927625 4 Cl pz 117 0.754520 4 Cl py
116 -0.746992 4 Cl px 19 0.741269 1 S px
81 -0.733763 3 Cl px 87 -0.633473 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.072117D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.308725 3 Cl pz 118 1.254438 4 Cl pz
52 1.131759 2 C pz 119 -1.048125 4 Cl s
84 1.034525 3 Cl s 122 -0.676467 4 Cl pz
87 -0.512206 3 Cl pz 117 -0.492154 4 Cl py
86 0.447765 3 Cl py 80 -0.430309 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247849D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.493451 2 C s 84 -4.109491 3 Cl s
119 -4.104854 4 Cl s 135 -3.894861 5 H s
20 -3.222837 1 S py 51 -2.596021 2 C py
22 -2.167315 1 S s 136 1.954129 5 H s
24 1.697389 1 S py 21 -1.030967 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420466D-01
MO Center= 3.7D-01, -1.5D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.672099 2 C s 84 -2.604513 3 Cl s
119 -2.601297 4 Cl s 45 1.555691 2 C s
135 -1.477072 5 H s 51 -1.294024 2 C py
117 -1.292892 4 Cl py 83 -1.221486 3 Cl pz
22 0.995061 1 S s 20 -0.829332 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472562D-01
MO Center= 2.0D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.742205 2 C s 50 2.160948 2 C px
84 -2.144221 3 Cl s 119 -2.145541 4 Cl s
46 -1.560431 2 C px 6 -1.197192 1 S s
51 -1.010360 2 C py 122 0.918892 4 Cl pz
87 -0.867390 3 Cl pz 118 -0.827903 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506415D-01
MO Center= 4.6D-01, 1.6D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.282990 2 C s 135 -2.121631 5 H s
22 -1.971230 1 S s 136 1.935200 5 H s
20 -1.658969 1 S py 84 -1.286728 3 Cl s
119 -1.285888 4 Cl s 24 1.264261 1 S py
51 -1.270227 2 C py 81 -1.070665 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563550D-01
MO Center= 7.9D-01, 5.2D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.459943 3 Cl px 116 -1.456304 4 Cl px
85 -1.180039 3 Cl px 120 1.175268 4 Cl px
83 0.671976 3 Cl pz 25 0.614864 1 S pz
78 -0.577049 3 Cl px 87 -0.577261 3 Cl pz
113 0.575289 4 Cl px 118 0.498758 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601061D-01
MO Center= 4.8D-01, 1.3D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.286138 2 C s 22 -3.865630 1 S s
84 -3.018900 3 Cl s 119 -3.024490 4 Cl s
51 -2.723153 2 C py 45 -1.474223 2 C s
135 -1.296731 5 H s 136 1.239452 5 H s
122 1.175070 4 Cl pz 82 -1.060050 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.626120D-01
MO Center= 7.1D-01, -3.3D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.505303 3 Cl py 117 -1.414040 4 Cl py
86 -1.162828 3 Cl py 52 -1.052625 2 C pz
121 1.035406 4 Cl py 48 0.713273 2 C pz
79 -0.671185 3 Cl py 118 -0.635207 4 Cl pz
84 -0.593971 3 Cl s 122 0.573510 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991735D-01
MO Center= 3.4D-01, 1.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.365524 2 C pz 52 -0.734934 2 C pz
83 0.637620 3 Cl pz 118 0.501093 4 Cl pz
93 0.441505 3 Cl d -2 47 -0.439039 2 C py
25 0.427177 1 S pz 117 -0.388123 4 Cl py
131 0.372148 4 Cl d 1 44 -0.355139 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063853D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.757567 2 C s 22 -4.237366 1 S s
136 1.846642 5 H s 84 -1.828362 3 Cl s
119 -1.828157 4 Cl s 51 -1.167304 2 C py
20 -0.969936 1 S py 6 0.912665 1 S s
24 0.916434 1 S py 23 -0.771941 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445355D-01
MO Center= 6.4D-01, 5.4D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.539417 2 C pz 84 0.521812 3 Cl s
119 -0.523850 4 Cl s 117 -0.521041 4 Cl py
97 0.488532 3 Cl d 2 129 0.435936 4 Cl d -1
83 0.381192 3 Cl pz 82 0.368245 3 Cl py
21 0.343867 1 S pz 86 -0.295935 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561899D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.470360 1 S s 49 3.440590 2 C s
84 -3.033063 3 Cl s 119 -3.030543 4 Cl s
50 1.122235 2 C px 46 1.103142 2 C px
136 -1.008837 5 H s 19 0.987586 1 S px
51 -0.857759 2 C py 6 -0.703100 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706279D-01
MO Center= 2.9D-01, 2.7D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.162355 3 Cl s 119 -2.159131 4 Cl s
48 1.751531 2 C pz 118 0.834828 4 Cl pz
83 0.753560 3 Cl pz 116 0.681936 4 Cl px
81 -0.672523 3 Cl px 87 0.600248 3 Cl pz
47 -0.563238 2 C py 44 -0.473700 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066966D-01
MO Center= -1.0D+00, -4.4D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.422706 2 C s 6 -2.670013 1 S s
84 -2.275151 3 Cl s 119 -2.275526 4 Cl s
22 1.740912 1 S s 50 1.642111 2 C px
46 -1.513660 2 C px 51 -1.363819 2 C py
5 1.062843 1 S s 24 0.717640 1 S py
Vector 72 Occ=0.000000D+00 E= 8.743081D-01
MO Center= -9.5D-02, -1.1D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.881374 1 S pz 83 -0.761009 3 Cl pz
119 0.727953 4 Cl s 81 -0.722351 3 Cl px
84 -0.718526 3 Cl s 116 0.713317 4 Cl px
25 -0.707814 1 S pz 48 -0.678090 2 C pz
85 0.609791 3 Cl px 120 -0.609118 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807365D-01
MO Center= -8.1D-02, 4.4D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.142523 2 C s 6 -2.740391 1 S s
46 -2.235963 2 C px 84 -1.332598 3 Cl s
119 -1.327760 4 Cl s 22 -1.234428 1 S s
51 -1.133282 2 C py 16 -0.800275 1 S px
19 -0.793145 1 S px 47 -0.723433 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913094D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.890288 2 C s 84 -6.052522 3 Cl s
119 -6.050780 4 Cl s 22 -2.577279 1 S s
51 -2.558958 2 C py 47 -2.104875 2 C py
6 -2.027351 1 S s 87 -1.405821 3 Cl pz
122 1.065432 4 Cl pz 120 0.950925 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.968701D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.600665 3 Cl s 119 -1.598004 4 Cl s
48 0.892060 2 C pz 81 -0.706030 3 Cl px
116 0.707321 4 Cl px 122 0.557130 4 Cl pz
117 -0.552254 4 Cl py 96 0.511005 3 Cl d 1
87 0.493232 3 Cl pz 82 0.484721 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.577770D-01
MO Center= -3.1D-01, 4.0D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.155962 2 C s 119 -2.116464 4 Cl s
84 -2.095034 3 Cl s 50 1.612489 2 C px
24 1.239529 1 S py 45 1.150918 2 C s
20 -1.098770 1 S py 46 -1.096005 2 C px
134 -0.991642 5 H s 136 0.661300 5 H s
Vector 77 Occ=0.000000D+00 E= 9.656608D-01
MO Center= -1.4D-01, 3.1D-01, -9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.273072 3 Cl s 119 -2.245563 4 Cl s
52 1.995583 2 C pz 48 -1.855605 2 C pz
68 -1.144840 3 Cl s 103 1.137976 4 Cl s
121 -0.647777 4 Cl py 51 -0.638715 2 C py
44 0.634148 2 C pz 21 0.627992 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.778755D-01
MO Center= -5.3D-01, 2.9D-02, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.502555 2 C s 84 -2.786914 3 Cl s
119 -2.784112 4 Cl s 6 -2.755714 1 S s
22 1.998922 1 S s 46 -1.721609 2 C px
50 1.646610 2 C px 134 1.248554 5 H s
45 1.199333 2 C s 135 -1.156134 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040430D+00
MO Center= -1.5D+00, -7.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811167 2 C s 6 -4.838004 1 S s
84 -4.009672 3 Cl s 119 -4.003582 4 Cl s
22 -3.374433 1 S s 51 -3.103935 2 C py
5 2.059761 1 S s 19 -1.791987 1 S px
52 -0.998523 2 C pz 122 0.836295 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061854D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.311075 4 Cl s 84 1.296277 3 Cl s
142 1.083345 5 H pz 52 1.047741 2 C pz
48 -0.854836 2 C pz 32 0.555187 1 S d -1
118 0.543568 4 Cl pz 68 -0.487905 3 Cl s
103 0.486468 4 Cl s 82 -0.396143 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108855D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.458040 2 C s 84 -4.685639 3 Cl s
119 -4.680312 4 Cl s 51 -2.339625 2 C py
50 1.784999 2 C px 87 -1.217320 3 Cl pz
46 -1.135020 2 C px 6 -1.119309 1 S s
22 -1.100521 1 S s 140 -1.074928 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187013D+00
MO Center= -3.6D-01, 2.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.515307 2 C s 22 -6.597939 1 S s
45 -4.890772 2 C s 51 -2.732599 2 C py
6 2.602665 1 S s 23 -2.499790 1 S px
84 -2.304149 3 Cl s 119 -2.300020 4 Cl s
41 1.996498 2 C s 19 1.279264 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264835D+00
MO Center= -7.4D-02, 2.7D-01, -9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.810584 2 C s 22 -2.632854 1 S s
84 -2.095823 3 Cl s 119 -2.085740 4 Cl s
51 -1.573156 2 C py 47 -1.339549 2 C py
45 -0.793366 2 C s 62 -0.768569 2 C d 2
23 -0.751760 1 S px 103 -0.728530 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300742D+00
MO Center= 2.9D-01, 3.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.546358 3 Cl s 119 -2.557533 4 Cl s
68 -1.736297 3 Cl s 103 1.734661 4 Cl s
67 1.453788 3 Cl s 102 -1.452209 4 Cl s
52 1.091241 2 C pz 87 0.954292 3 Cl pz
61 -0.842263 2 C d 1 122 0.779835 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311063D+00
MO Center= -8.8D-02, 2.8D-01, -9.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.053223 3 Cl s 119 -1.047875 4 Cl s
67 0.958330 3 Cl s 102 -0.959137 4 Cl s
68 -0.893070 3 Cl s 103 0.894347 4 Cl s
59 -0.773066 2 C d -1 48 0.738076 2 C pz
87 0.563054 3 Cl pz 61 0.533386 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318073D+00
MO Center= 1.5D-02, 3.9D-01, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.841658 2 C s 60 -0.797532 2 C d 0
62 0.759618 2 C d 2 58 -0.573241 2 C d -2
68 0.551045 3 Cl s 103 0.549156 4 Cl s
81 -0.483558 3 Cl px 116 -0.483876 4 Cl px
45 -0.472401 2 C s 67 -0.447996 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445061D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.906046 2 C s 6 -3.999203 1 S s
68 -2.296240 3 Cl s 103 -2.292791 4 Cl s
47 -1.969106 2 C py 16 -1.684063 1 S px
41 -1.643297 2 C s 49 1.644466 2 C s
46 -1.388309 2 C px 67 1.306924 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507681D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.988321 2 C s 46 -3.328377 2 C px
17 -2.550249 1 S py 84 -2.277658 3 Cl s
119 -2.272498 4 Cl s 135 -1.920944 5 H s
141 -1.876142 5 H py 134 -1.833070 5 H s
68 1.627647 3 Cl s 103 1.617729 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529299D+00
MO Center= 1.1D-01, 4.7D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.599318 2 C pz 68 3.332076 3 Cl s
103 -3.338659 4 Cl s 61 -1.571014 2 C d 1
119 1.515094 4 Cl s 52 -1.507309 2 C pz
84 -1.508908 3 Cl s 83 1.219656 3 Cl pz
47 -1.158097 2 C py 67 -1.136154 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545865D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.910838 2 C s 6 3.006229 1 S s
22 -2.941929 1 S s 46 2.687269 2 C px
68 -2.654289 3 Cl s 103 -2.650117 4 Cl s
45 2.157131 2 C s 135 -2.129082 5 H s
141 -1.808793 5 H py 134 -1.532815 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918254D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.037507 1 S pz 15 -1.725021 1 S pz
21 -1.282324 1 S pz 48 -0.667973 2 C pz
25 0.663274 1 S pz 17 -0.654101 1 S py
14 0.553806 1 S py 20 0.411553 1 S py
12 0.393682 1 S pz 68 -0.349561 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978229D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.558051 2 C s 17 2.460063 1 S py
6 -2.116430 1 S s 84 -1.995928 3 Cl s
119 -1.994299 4 Cl s 16 -1.856450 1 S px
134 1.565957 5 H s 14 -1.459994 1 S py
20 -1.371240 1 S py 13 1.144459 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121140D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.704529 1 S s 16 2.611233 1 S px
45 -2.401139 2 C s 17 2.258476 1 S py
6 2.088347 1 S s 46 1.558362 2 C px
13 -1.481066 1 S px 49 1.188577 2 C s
14 -1.085764 1 S py 50 -1.071929 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402795D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.754262 1 S d -1 32 -0.570702 1 S d -1
84 0.541340 3 Cl s 29 0.531795 1 S d 1
119 -0.534135 4 Cl s 28 0.469285 1 S d 0
52 0.419936 2 C pz 34 -0.393186 1 S d 1
33 -0.354096 1 S d 0 30 0.264567 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406544D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.055915 2 C s 6 1.080017 1 S s
134 -0.903144 5 H s 84 -0.828186 3 Cl s
119 -0.832155 4 Cl s 28 0.733493 1 S d 0
33 -0.673723 1 S d 0 51 -0.620530 2 C py
27 -0.601846 1 S d -1 32 0.593832 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428336D+00
MO Center= -1.2D+00, -8.6D-02, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.767653 1 S d 1 34 -0.603446 1 S d 1
75 0.491957 3 Cl px 110 -0.490771 4 Cl px
27 -0.469518 1 S d -1 78 -0.471820 3 Cl px
113 0.470397 4 Cl px 32 0.380173 1 S d -1
48 -0.335589 2 C pz 81 0.310929 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470273D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.243993 3 Cl py 76 1.169656 3 Cl py
115 1.133387 4 Cl pz 112 -1.058985 4 Cl pz
82 0.786073 3 Cl py 118 -0.750440 4 Cl pz
114 0.719468 4 Cl py 111 -0.681317 4 Cl py
78 0.602776 3 Cl px 113 -0.593158 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482044D+00
MO Center= 6.4D-01, 3.6D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.097111 4 Cl py 79 1.054597 3 Cl py
111 -1.030160 4 Cl py 49 0.996231 2 C s
76 -0.989579 3 Cl py 78 0.832782 3 Cl px
113 0.832273 4 Cl px 75 -0.777560 3 Cl px
110 -0.777115 4 Cl px 117 -0.660028 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501076D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.838097 1 S d 2 30 0.766666 1 S d 2
45 0.661794 2 C s 16 -0.540407 1 S px
47 -0.517685 2 C py 6 -0.489382 1 S s
26 -0.475023 1 S d -2 49 -0.450275 2 C s
134 -0.411124 5 H s 31 0.389168 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506066D+00
MO Center= 6.0D-01, 5.8D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.264519 4 Cl py 80 1.182262 3 Cl pz
111 1.124715 4 Cl py 77 -1.041952 3 Cl pz
79 0.705489 3 Cl py 117 0.676895 4 Cl py
76 -0.634177 3 Cl py 83 -0.626460 3 Cl pz
115 0.554040 4 Cl pz 112 -0.481486 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518897D+00
MO Center= 4.6D-01, -8.4D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.012887 2 C s 22 -1.078240 1 S s
78 -1.051944 3 Cl px 113 -1.047827 4 Cl px
75 0.952790 3 Cl px 110 0.948745 4 Cl px
79 0.876039 3 Cl py 76 -0.808452 3 Cl py
84 -0.702451 3 Cl s 119 -0.702147 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569067D+00
MO Center= 1.3D-03, -6.2D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.420363 2 C s 134 1.344788 5 H s
17 1.076018 1 S py 46 0.916691 2 C px
80 -0.820627 3 Cl pz 115 0.751392 4 Cl pz
45 -0.718831 2 C s 77 0.703371 3 Cl pz
31 0.677695 1 S d -2 112 -0.651788 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599658D+00
MO Center= 6.8D-01, 2.9D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.986038 4 Cl px 78 -0.976786 3 Cl px
48 0.944360 2 C pz 52 -0.925221 2 C pz
84 -0.909778 3 Cl s 119 0.910117 4 Cl s
80 0.795499 3 Cl pz 110 -0.776454 4 Cl px
75 0.769522 3 Cl px 115 0.730164 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605597D+00
MO Center= 1.3D-01, 5.7D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.414605 2 C s 84 -1.432075 3 Cl s
119 -1.431859 4 Cl s 50 0.961028 2 C px
134 -0.909789 5 H s 46 -0.864127 2 C px
17 -0.848150 1 S py 31 -0.778403 1 S d -2
51 -0.693407 2 C py 24 0.662119 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618112D+00
MO Center= 3.8D-01, -2.5D-02, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331500 1 S s 49 -1.240673 2 C s
80 -0.658219 3 Cl pz 114 -0.578449 4 Cl py
77 0.552292 3 Cl pz 31 -0.515817 1 S d -2
135 -0.509526 5 H s 111 0.490337 4 Cl py
92 0.442802 3 Cl d 2 45 0.412889 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620200D+00
MO Center= 7.1D-01, 1.4D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.594013 3 Cl d 2 78 0.484612 3 Cl px
113 -0.484940 4 Cl px 127 -0.432929 4 Cl d 2
75 -0.400281 3 Cl px 97 -0.400620 3 Cl d 2
110 0.400297 4 Cl px 126 -0.401375 4 Cl d 1
91 -0.394029 3 Cl d 1 124 0.388921 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632672D+00
MO Center= 5.7D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.842431 2 C pz 113 0.686447 4 Cl px
78 -0.682518 3 Cl px 110 -0.535732 4 Cl px
75 0.532943 3 Cl px 89 0.440437 3 Cl d -1
88 0.418573 3 Cl d -2 124 0.415709 4 Cl d -1
68 0.383230 3 Cl s 103 -0.382905 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695847D+00
MO Center= 1.0D-01, 7.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.511030 2 C s 45 1.474531 2 C s
17 -1.294402 1 S py 134 -1.189552 5 H s
84 1.062732 3 Cl s 119 1.061104 4 Cl s
46 -0.977419 2 C px 6 -0.950493 1 S s
16 -0.941801 1 S px 31 -0.787081 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713585D+00
MO Center= 5.8D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565736 4 Cl d 2 89 0.501228 3 Cl d -1
48 -0.483526 2 C pz 132 -0.433475 4 Cl d 2
94 -0.396396 3 Cl d -1 84 0.377156 3 Cl s
119 -0.376709 4 Cl s 88 -0.350080 3 Cl d -2
29 0.339613 1 S d 1 126 -0.338060 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740649D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.600083 2 C s 6 -1.746966 1 S s
22 -1.723347 1 S s 84 -1.326973 3 Cl s
119 -1.326273 4 Cl s 47 -1.097531 2 C py
51 -0.946752 2 C py 45 0.922259 2 C s
16 -0.861081 1 S px 134 0.769366 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753003D+00
MO Center= 6.2D-01, 1.1D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.611019 2 C s 84 -2.378985 3 Cl s
119 -2.377267 4 Cl s 6 -1.339884 1 S s
46 -1.327108 2 C px 51 -1.139810 2 C py
50 1.014032 2 C px 134 0.892233 5 H s
135 -0.794512 5 H s 20 -0.686254 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788474D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.248168 2 C pz 68 0.643034 3 Cl s
103 -0.643325 4 Cl s 52 -0.635668 2 C pz
125 -0.586963 4 Cl d 0 115 0.525355 4 Cl pz
80 0.491355 3 Cl pz 130 0.482128 4 Cl d 0
84 -0.444302 3 Cl s 119 0.445284 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.805592D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.225680 2 C pz 68 0.833662 3 Cl s
103 -0.834911 4 Cl s 83 0.667080 3 Cl pz
84 0.595218 3 Cl s 119 -0.595371 4 Cl s
90 -0.582303 3 Cl d 0 95 0.545150 3 Cl d 0
118 0.509282 4 Cl pz 124 -0.490068 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856518D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.414054 5 H s 6 -2.019089 1 S s
49 1.968559 2 C s 45 1.797489 2 C s
133 -1.143851 5 H s 135 -1.089134 5 H s
84 -1.071614 3 Cl s 119 -1.070361 4 Cl s
47 -0.840372 2 C py 19 -0.758020 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942151D+00
MO Center= -2.4D-01, -3.3D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.692338 2 C s 134 -2.531426 5 H s
45 2.323070 2 C s 17 -1.514938 1 S py
68 -1.360282 3 Cl s 103 -1.358611 4 Cl s
47 -1.231784 2 C py 22 -1.156212 1 S s
141 -0.932227 5 H py 133 0.878637 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184846D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.879291 2 C s 45 3.579887 2 C s
6 -1.661623 1 S s 22 1.658176 1 S s
43 -1.585699 2 C py 16 -1.406179 1 S px
39 1.077242 2 C py 84 1.041820 3 Cl s
119 1.040442 4 Cl s 68 -0.806973 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367019D+00
MO Center= -8.0D-02, 5.1D-01, -1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795405 2 C px 103 -1.200672 4 Cl s
68 -1.194092 3 Cl s 38 -1.162002 2 C px
6 1.042434 1 S s 80 -1.019018 3 Cl pz
45 0.959488 2 C s 16 0.859051 1 S px
46 0.823361 2 C px 115 0.801711 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380378D+00
MO Center= 2.9D-02, 5.4D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.629232 2 C pz 68 1.560394 3 Cl s
103 -1.553465 4 Cl s 80 1.148068 3 Cl pz
40 -1.098096 2 C pz 61 -1.068737 2 C d 1
48 0.971701 2 C pz 113 0.858794 4 Cl px
78 -0.849346 3 Cl px 115 0.817635 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586690D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.924133 2 C s 57 -1.014437 2 C d 2
45 -0.770790 2 C s 62 0.727996 2 C d 2
84 -0.700608 3 Cl s 119 -0.700264 4 Cl s
22 -0.663828 1 S s 51 -0.518071 2 C py
47 0.439362 2 C py 54 0.415291 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639193D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.874106 2 C d 0 46 0.631368 2 C px
49 -0.615113 2 C s 58 -0.605183 2 C d -2
60 -0.508393 2 C d 0 80 -0.510004 3 Cl pz
103 -0.496851 4 Cl s 68 -0.488474 3 Cl s
115 0.479523 4 Cl pz 119 0.449706 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642149D+00
MO Center= -1.4D-01, 6.6D-01, 2.7D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.893950 2 C pz 68 0.793014 3 Cl s
59 -0.784138 2 C d -1 103 -0.785922 4 Cl s
54 0.700608 2 C d -1 56 -0.702020 2 C d 1
113 0.489042 4 Cl px 78 -0.484740 3 Cl px
60 -0.480460 2 C d 0 80 0.451665 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729165D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.686413 2 C px 6 1.555742 1 S s
58 -1.156752 2 C d -2 53 1.035741 2 C d -2
22 -0.834899 1 S s 16 0.749785 1 S px
68 -0.736396 3 Cl s 103 -0.734324 4 Cl s
84 0.694206 3 Cl s 119 0.692982 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739822D+00
MO Center= -1.7D-01, 6.4D-01, 2.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.063975 2 C pz 56 0.805715 2 C d 1
61 -0.709378 2 C d 1 54 0.665318 2 C d -1
103 -0.644641 4 Cl s 68 0.640926 3 Cl s
59 -0.601303 2 C d -1 55 0.422403 2 C d 0
60 -0.380924 2 C d 0 47 -0.342384 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937183D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188956 5 H pz 142 -0.785805 5 H pz
84 -0.625304 3 Cl s 119 0.628199 4 Cl s
138 -0.381833 5 H py 52 -0.350308 2 C pz
141 0.252402 5 H py 21 0.231012 1 S pz
118 -0.147428 4 Cl pz 83 -0.131362 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997754D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.560914 2 C s 6 -1.610792 1 S s
137 1.086592 5 H px 84 -1.010025 3 Cl s
119 -1.009255 4 Cl s 140 -0.831414 5 H px
141 0.738754 5 H py 135 0.696165 5 H s
138 -0.609180 5 H py 51 -0.574590 2 C py
Vector 126 Occ=0.000000D+00 E= 4.088002D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.870235 2 C s 84 -1.814823 3 Cl s
119 -1.812793 4 Cl s 22 -1.308715 1 S s
135 -1.222921 5 H s 141 -1.144621 5 H py
51 -1.130472 2 C py 138 1.067356 5 H py
137 0.584656 5 H px 47 -0.549235 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266472D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015939 1 S s 49 -2.827077 2 C s
3 -2.562223 1 S s 5 -1.886856 1 S s
84 1.075530 3 Cl s 119 1.075019 4 Cl s
6 0.990560 1 S s 51 0.721074 2 C py
2 0.456619 1 S s 134 0.341199 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012385D+01
MO Center= 8.0D-01, 6.6D-02, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.275542 4 Cl s 66 2.218394 3 Cl s
100 1.917363 4 Cl s 65 -1.869264 3 Cl s
102 1.442677 4 Cl s 67 -1.405479 3 Cl s
103 -1.164535 4 Cl s 68 1.130361 3 Cl s
84 -1.127061 3 Cl s 119 1.126453 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012465D+01
MO Center= 8.0D-01, 8.7D-02, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.279385 3 Cl s 101 2.222306 4 Cl s
49 -2.021801 2 C s 65 -1.918118 3 Cl s
100 -1.870030 4 Cl s 22 1.587489 1 S s
67 -1.485136 3 Cl s 102 -1.448924 4 Cl s
68 1.369008 3 Cl s 103 1.339657 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769612D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312376 1 S pz 9 -1.154768 1 S pz
15 -0.912168 1 S pz 18 0.593641 1 S pz
11 -0.421361 1 S py 8 0.370758 1 S py
21 -0.343774 1 S pz 14 0.292867 1 S py
17 -0.190588 1 S py 25 0.183291 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778465D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.436343 2 C s 11 1.088618 1 S py
8 -0.952307 1 S py 14 -0.790626 1 S py
10 -0.785064 1 S px 17 0.692822 1 S py
7 0.686480 1 S px 13 0.570315 1 S px
84 -0.569337 3 Cl s 119 -0.568918 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794127D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161745 1 S px 7 -1.003648 1 S px
16 0.933538 1 S px 13 -0.921020 1 S px
45 -0.884231 2 C s 11 0.760271 1 S py
6 0.736859 1 S s 17 0.698541 1 S py
22 -0.692895 1 S s 8 -0.656835 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365683D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182434 2 C s 36 2.026390 2 C s
49 1.939930 2 C s 45 -0.852204 2 C s
22 -0.809199 1 S s 41 0.586032 2 C s
84 -0.545426 3 Cl s 119 -0.545215 4 Cl s
51 -0.407323 2 C py 23 -0.278064 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612667D+01
MO Center= 7.9D-01, 7.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.140305 3 Cl py 70 2.118283 3 Cl py
109 -1.899907 4 Cl pz 106 -1.880182 4 Cl pz
76 -1.502524 3 Cl py 112 1.331755 4 Cl pz
108 -1.274022 4 Cl py 105 -1.261039 4 Cl py
111 0.895818 4 Cl py 72 -0.845348 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619553D+01
MO Center= 8.0D-01, 7.7D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.231490 3 Cl py 70 2.209963 3 Cl py
108 2.166694 4 Cl py 105 2.145834 4 Cl py
76 -1.574611 3 Cl py 111 -1.529431 4 Cl py
49 0.903511 2 C s 79 0.831995 3 Cl py
114 0.809767 4 Cl py 109 0.802188 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621245D+01
MO Center= 7.9D-01, 7.7D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.765373 4 Cl py 105 -1.748652 4 Cl py
72 1.626132 3 Cl px 69 1.610688 3 Cl px
107 -1.615246 4 Cl px 104 -1.599906 4 Cl px
74 1.398677 3 Cl pz 71 1.385320 3 Cl pz
111 1.247756 4 Cl py 73 1.159190 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625124D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.083995 3 Cl px 69 2.064955 3 Cl px
107 2.071686 4 Cl px 104 2.052755 4 Cl px
75 -1.476325 3 Cl px 110 -1.467555 4 Cl px
109 -1.263283 4 Cl pz 106 -1.251992 4 Cl pz
73 -0.950196 3 Cl py 70 -0.941584 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701531D+01
MO Center= 7.8D-01, 9.2D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.868080 3 Cl pz 74 1.871487 3 Cl pz
104 1.661240 4 Cl px 107 1.664388 4 Cl px
69 -1.639361 3 Cl px 72 -1.642466 3 Cl px
106 1.477477 4 Cl pz 109 1.480272 4 Cl pz
77 -1.417057 3 Cl pz 110 -1.257688 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727349D+01
MO Center= 7.8D-01, 8.9D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.270856 3 Cl pz 74 2.270327 3 Cl pz
106 -1.980178 4 Cl pz 109 -1.979774 4 Cl pz
77 -1.741584 3 Cl pz 112 1.517729 4 Cl pz
80 1.181001 3 Cl pz 105 1.109174 4 Cl py
108 1.108839 4 Cl py 45 -1.102588 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895682D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880639 1 S s 1 -1.538790 1 S s
3 -1.365234 1 S s 4 0.911469 1 S s
49 -0.636578 2 C s 5 -0.415447 1 S s
84 0.250137 3 Cl s 119 0.250008 4 Cl s
6 0.228536 1 S s 51 0.163319 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162248D+02
MO Center= 7.9D-01, 7.6D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.354081 3 Cl s 99 -1.358430 4 Cl s
63 -1.088945 3 Cl s 98 1.092442 4 Cl s
65 -1.026554 3 Cl s 100 1.029850 4 Cl s
66 0.700645 3 Cl s 101 -0.702895 4 Cl s
67 -0.325923 3 Cl s 102 0.326988 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 7.9D-01, 7.9D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.358507 3 Cl s 99 1.354158 4 Cl s
63 -1.092459 3 Cl s 98 -1.088961 4 Cl s
65 -1.030343 3 Cl s 100 -1.027043 4 Cl s
66 0.704241 3 Cl s 101 0.701986 4 Cl s
49 -0.454038 2 C s 22 0.364563 1 S s
center of mass
--------------
x = -0.07427997 y = 0.12433282 z = -0.30859794
moments of inertia (a.u.)
------------------
567.627695669534 -46.144923766274 -14.953664668243
-46.144923766274 1008.272117118535 147.261590480428
-14.953664668243 147.261590480428 598.930314550443
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.006467 3.550875 3.550875 -7.095283
1 0 1 0 -0.729783 -3.211244 -3.211244 5.692704
1 0 0 1 0.113939 9.067240 9.067240 -18.020540
2 2 0 0 -42.104078 -151.921095 -151.921095 261.738112
2 1 1 0 0.440204 -12.703541 -12.703541 25.847287
2 1 0 1 0.133253 -5.327188 -5.327188 10.787629
2 0 2 0 -38.916055 -41.046874 -41.046874 43.177693
2 0 1 1 1.533065 36.810382 36.810382 -72.087700
2 0 0 2 -42.448704 -143.015997 -143.015997 243.583289
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000020 -0.000018 -0.000014
2 C -0.359146 1.283791 0.065816 0.000055 0.000018 -0.000042
3 Cl 1.483837 0.994642 -2.946117 -0.000033 0.000003 0.000068
4 Cl 1.516016 -0.701011 2.324286 -0.000006 0.000004 -0.000021
5 H -2.676048 -2.631095 -1.177787 0.000004 -0.000007 0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 5.74 |
----------------------------------------
| WALL | 0.00 | 5.74 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -1357.28686613 -3.9D-07 0.00007 0.00003 0.00028 0.00066 787.0
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 1.79266 0.00003
2 Stretch 1 5 1.35590 0.00000
3 Stretch 2 3 1.87481 -0.00007
4 Stretch 2 4 1.87514 -0.00002
5 Bend 1 2 3 107.30342 0.00000
6 Bend 1 2 4 107.29195 -0.00001
7 Bend 2 1 5 103.99876 0.00000
8 Bend 3 2 4 102.75888 -0.00001
9 Torsion 3 2 1 5 54.94191 -0.00000
10 Torsion 4 2 1 5 -54.88929 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -1357.28686613 -3.9D-07 0.00007 0.00003 0.00028 0.00066 787.0
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 1.79266 0.00003
2 Stretch 1 5 1.35590 0.00000
3 Stretch 2 3 1.87481 -0.00007
4 Stretch 2 4 1.87514 -0.00002
5 Bend 1 2 3 107.30342 0.00000
6 Bend 1 2 4 107.29195 -0.00001
7 Bend 2 1 5 103.99876 0.00000
8 Bend 3 2 4 102.75888 -0.00001
9 Torsion 3 2 1 5 54.94191 -0.00000
10 Torsion 4 2 1 5 -54.88929 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 S 16.0000 -1.76156047 -0.14455348 -0.22048576
2 C 6.0000 -0.19005190 0.67935280 0.03482832
3 Cl 17.0000 0.78521273 0.52634190 -1.55901801
4 Cl 17.0000 0.80224139 -0.37095931 1.22995921
5 H 1.0000 -1.41610351 -1.39231541 -0.62325798
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.9383352762
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.0952830455 5.6927044501 -18.0205397557
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 1.79266 0.07680
2 Stretch 1 5 1.35590 0.01554
3 Stretch 2 3 1.87481 0.15906
4 Stretch 2 4 1.87514 0.16032
5 Bend 1 2 3 107.30342 -12.47838
6 Bend 1 2 4 107.29195 -12.91431
7 Bend 2 1 5 103.99876 6.76928
8 Bend 3 2 4 102.75888 -17.25304
9 Torsion 3 2 1 5 54.94191 54.71868
10 Torsion 4 2 1 5 -54.88929 124.84590
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 S | 3.38764 | 1.79266
3 Cl | 2 C | 3.54287 | 1.87481
4 Cl | 2 C | 3.54350 | 1.87514
5 H | 1 S | 2.56229 | 1.35590
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 S | 5 H | 104.00
1 S | 2 C | 3 Cl | 107.30
1 S | 2 C | 4 Cl | 107.29
3 Cl | 2 C | 4 Cl | 102.76
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
Task times cpu: 786.9s wall: 786.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 787.1
Time prior to 1st pass: 787.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253492
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1357.2868661346 -1.61D+03 2.35D-07 2.32D-10 788.5
d= 0,ls=0.0,diis 2 -1357.2868661344 1.78D-10 1.27D-07 3.71D-10 789.8
Total DFT energy = -1357.286866134431
One electron energy = -2380.534823083252
Coulomb energy = 862.380135628945
Exchange-Corr. energy = -88.070513956352
Nuclear repulsion energy = 248.938335276227
Numeric. integr. density = 58.000004181233
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654127 3 Cl s 63 0.411412 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.024808D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654127 4 Cl s 98 0.411412 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.972693D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410781 1 S s
Vector 4 Occ=2.000000D+00 E=-1.045045D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564187 2 C s 37 0.464336 2 C s
49 0.029385 2 C s
Vector 5 Occ=2.000000D+00 E=-9.622679D+00
MO Center= 7.9D-01, 5.1D-01, -1.5D+00, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.611304 3 Cl s 65 0.492479 3 Cl s
64 -0.324752 3 Cl s 63 -0.121034 3 Cl s
101 -0.076731 4 Cl s 100 -0.061817 4 Cl s
67 0.049871 3 Cl s 99 0.040763 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.622648D+00
MO Center= 8.0D-01, -3.6D-01, 1.2D+00, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.611304 4 Cl s 100 0.492479 4 Cl s
99 -0.324752 4 Cl s 98 -0.121034 4 Cl s
66 0.076732 3 Cl s 65 0.061817 3 Cl s
102 0.049921 4 Cl s 64 -0.040764 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.092493D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598028 1 S s 3 0.515966 1 S s
2 -0.320413 1 S s 1 -0.119723 1 S s
5 0.046399 1 S s 49 0.037258 2 C s
Vector 8 Occ=2.000000D+00 E=-7.347041D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.059332 3 Cl pz 69 -0.634421 3 Cl px
74 0.287159 3 Cl pz 72 -0.171977 3 Cl px
70 0.087666 3 Cl py 77 0.039545 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.347010D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.802461 4 Cl pz 105 -0.686661 4 Cl py
104 0.645687 4 Cl px 109 0.217529 4 Cl pz
108 -0.186135 4 Cl py 107 0.175030 4 Cl px
112 0.029943 4 Cl pz 111 -0.025650 4 Cl py
71 -0.025334 3 Cl pz
Vector 10 Occ=2.000000D+00 E=-7.341531D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.917379 3 Cl px 71 0.597421 3 Cl pz
70 -0.580208 3 Cl py 72 0.248578 3 Cl px
74 0.161882 3 Cl pz 73 -0.157216 3 Cl py
75 0.033142 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.341502D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.908581 4 Cl px 106 -0.833793 4 Cl pz
107 0.246194 4 Cl px 109 -0.225930 4 Cl pz
105 -0.120033 4 Cl py 110 0.032825 4 Cl px
108 -0.032524 4 Cl py 112 -0.030125 4 Cl pz
Vector 12 Occ=2.000000D+00 E=-7.341403D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.091142 3 Cl py 69 0.538793 3 Cl px
73 0.295658 3 Cl py 71 0.232368 3 Cl pz
72 0.145995 3 Cl px 74 0.062961 3 Cl pz
76 0.039426 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.341374D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.023807 4 Cl py 104 0.540304 4 Cl px
106 0.441334 4 Cl pz 108 0.277411 4 Cl py
107 0.146405 4 Cl px 109 0.119586 4 Cl pz
111 0.037001 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.014190D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.642973 1 S py 8 0.343870 1 S py
10 0.215863 1 S px 12 0.205240 1 S pz
7 0.115485 1 S px 9 0.109765 1 S pz
14 0.050933 1 S py
Vector 15 Occ=2.000000D+00 E=-6.011130D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674997 1 S px 7 0.361344 1 S px
11 -0.204545 1 S py 8 -0.109463 1 S py
12 -0.069670 1 S pz 13 0.052572 1 S px
9 -0.037285 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.007900D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675069 1 S pz 9 0.361683 1 S pz
11 -0.216820 1 S py 8 -0.116166 1 S py
15 0.050545 1 S pz
Vector 17 Occ=2.000000D+00 E=-7.826451D-01
MO Center= 3.2D-01, 1.7D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.342498 3 Cl s 102 0.342074 4 Cl s
68 0.314131 3 Cl s 103 0.313747 4 Cl s
49 -0.290456 2 C s 41 0.238227 2 C s
66 -0.232972 3 Cl s 101 -0.232687 4 Cl s
5 0.176185 1 S s 22 0.131534 1 S s
Vector 18 Occ=2.000000D+00 E=-7.117409D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.441293 3 Cl s 102 -0.441614 4 Cl s
68 0.402029 3 Cl s 103 -0.402322 4 Cl s
66 -0.295541 3 Cl s 101 0.295759 4 Cl s
65 -0.146951 3 Cl s 100 0.147060 4 Cl s
64 0.074640 3 Cl s 99 -0.074696 4 Cl s
Vector 19 Occ=2.000000D+00 E=-6.561349D-01
MO Center= -1.0D+00, -1.4D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.543491 1 S s 6 0.344145 1 S s
4 -0.311557 1 S s 67 -0.204833 3 Cl s
102 -0.204951 4 Cl s 68 -0.193664 3 Cl s
103 -0.193770 4 Cl s 3 -0.168620 1 S s
66 0.136210 3 Cl s 101 0.136289 4 Cl s
Vector 20 Occ=2.000000D+00 E=-4.636283D-01
MO Center= -3.3D-01, -2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.367775 2 C s 45 0.323842 2 C s
49 -0.231318 2 C s 5 -0.226828 1 S s
68 -0.196270 3 Cl s 103 -0.196129 4 Cl s
6 -0.176612 1 S s 67 -0.177201 3 Cl s
102 -0.177085 4 Cl s 17 0.139605 1 S py
Vector 21 Occ=2.000000D+00 E=-3.266715D-01
MO Center= -6.6D-01, -1.1D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.295317 1 S py 80 -0.182480 3 Cl pz
134 -0.176976 5 H s 42 -0.172675 2 C px
115 0.169873 4 Cl pz 14 0.160222 1 S py
6 0.132624 1 S s 71 0.119100 3 Cl pz
46 -0.117319 2 C px 133 -0.117726 5 H s
Vector 22 Occ=2.000000D+00 E=-2.930678D-01
MO Center= 3.9D-01, 1.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.233780 4 Cl px 78 0.231961 3 Cl px
44 0.204780 2 C pz 80 -0.190586 3 Cl pz
114 0.155562 4 Cl py 48 0.154704 2 C pz
104 0.149495 4 Cl px 69 -0.148306 3 Cl px
18 0.138111 1 S pz 40 0.123899 2 C pz
Vector 23 Occ=2.000000D+00 E=-2.658427D-01
MO Center= -3.3D-01, 1.2D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.293923 2 C s 16 0.269288 1 S px
6 -0.226288 1 S s 114 -0.224272 4 Cl py
79 -0.189089 3 Cl py 5 -0.160277 1 S s
22 -0.156683 1 S s 13 0.144362 1 S px
105 0.140959 4 Cl py 117 -0.132559 4 Cl py
Vector 24 Occ=2.000000D+00 E=-2.326944D-01
MO Center= 2.8D-01, 5.8D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.264708 3 Cl py 115 0.254822 4 Cl pz
49 -0.216886 2 C s 82 0.169651 3 Cl py
6 -0.165684 1 S s 70 -0.164510 3 Cl py
78 -0.162497 3 Cl px 106 -0.160584 4 Cl pz
113 -0.160334 4 Cl px 118 0.160518 4 Cl pz
Vector 25 Occ=2.000000D+00 E=-2.027815D-01
MO Center= 5.6D-01, 4.0D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.344250 4 Cl py 79 -0.305017 3 Cl py
117 0.233567 4 Cl py 82 -0.214369 3 Cl py
105 -0.210476 4 Cl py 70 0.187773 3 Cl py
80 -0.163939 3 Cl pz 111 0.158322 4 Cl py
78 -0.156618 3 Cl px 113 0.155558 4 Cl px
Vector 26 Occ=2.000000D+00 E=-1.817967D-01
MO Center= -1.7D-01, 4.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.308468 1 S px 78 0.303492 3 Cl px
113 0.304056 4 Cl px 81 0.215753 3 Cl px
116 0.216013 4 Cl px 69 -0.187030 3 Cl px
104 -0.187383 4 Cl px 6 -0.171541 1 S s
13 0.160136 1 S px 19 0.155275 1 S px
Vector 27 Occ=2.000000D+00 E=-1.739959D-01
MO Center= 7.1D-01, 1.1D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.379052 4 Cl pz 80 0.283433 3 Cl pz
118 0.273485 4 Cl pz 79 -0.251922 3 Cl py
106 -0.230776 4 Cl pz 83 0.200505 3 Cl pz
82 -0.187091 3 Cl py 112 0.174449 4 Cl pz
71 -0.172957 3 Cl pz 78 0.158293 3 Cl px
Vector 28 Occ=2.000000D+00 E=-1.289970D-01
MO Center= -1.2D+00, -1.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.503234 1 S pz 21 0.346879 1 S pz
15 0.242210 1 S pz 78 -0.199598 3 Cl px
113 0.199744 4 Cl px 12 -0.166932 1 S pz
17 -0.161667 1 S py 81 -0.154393 3 Cl px
116 0.154333 4 Cl px 69 0.121643 3 Cl px
Vector 29 Occ=2.000000D+00 E=-7.919131D-02
MO Center= -5.6D-02, 5.3D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.388631 2 C s 47 0.307713 2 C py
43 0.267150 2 C py 49 0.259180 2 C s
22 -0.244823 1 S s 41 0.241805 2 C s
114 -0.226674 4 Cl py 79 -0.195343 3 Cl py
117 -0.187966 4 Cl py 39 0.182545 2 C py
Vector 30 Occ=0.000000D+00 E= 1.292937D-01
MO Center= -2.4D+00, -2.0D+00, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.435783 1 S s 136 -3.872419 5 H s
49 -2.299737 2 C s 23 1.793386 1 S px
24 -0.986493 1 S py 51 0.602439 2 C py
19 -0.559159 1 S px 6 -0.476491 1 S s
135 0.416448 5 H s 25 -0.327499 1 S pz
Vector 31 Occ=0.000000D+00 E= 1.612948D-01
MO Center= 1.2D+00, -3.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.836933 2 C s 84 -3.619288 3 Cl s
119 -3.616808 4 Cl s 50 2.068748 2 C px
87 -1.705911 3 Cl pz 122 1.427405 4 Cl pz
22 1.347150 1 S s 23 1.316051 1 S px
51 -1.296121 2 C py 120 1.166550 4 Cl px
Vector 32 Occ=0.000000D+00 E= 1.634003D-01
MO Center= -1.6D+00, -5.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.094732 2 C s 22 -2.935486 1 S s
23 -2.512102 1 S px 136 -1.878324 5 H s
24 -1.681118 1 S py 51 -1.010430 2 C py
50 -0.847382 2 C px 84 -0.594557 3 Cl s
119 -0.595743 4 Cl s 25 -0.525221 1 S pz
Vector 33 Occ=0.000000D+00 E= 1.708989D-01
MO Center= -2.1D+00, 7.0D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.423103 2 C s 22 -6.640128 1 S s
119 -2.931968 4 Cl s 84 -2.892142 3 Cl s
51 -2.604592 2 C py 136 1.333520 5 H s
24 -1.296984 1 S py 50 -1.169708 2 C px
19 -0.983160 1 S px 52 -0.816848 2 C pz
Vector 34 Occ=0.000000D+00 E= 1.714609D-01
MO Center= 8.0D-01, -8.9D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.471134 3 Cl s 119 -2.421860 4 Cl s
87 1.614469 3 Cl pz 52 1.522464 2 C pz
122 1.327075 4 Cl pz 120 0.979474 4 Cl px
85 -0.970580 3 Cl px 121 -0.891502 4 Cl py
25 0.648629 1 S pz 51 -0.465673 2 C py
Vector 35 Occ=0.000000D+00 E= 1.885870D-01
MO Center= -1.7D+00, -5.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.253239 1 S pz 52 -2.048619 2 C pz
84 -1.560354 3 Cl s 119 1.556905 4 Cl s
21 -0.993363 1 S pz 87 -0.805767 3 Cl pz
24 -0.725279 1 S py 121 0.716175 4 Cl py
51 0.657952 2 C py 120 -0.552286 4 Cl px
Vector 36 Occ=0.000000D+00 E= 2.072706D-01
MO Center= -2.5D-01, 4.3D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.430875 2 C s 22 -6.602870 1 S s
84 -4.212975 3 Cl s 119 -4.210025 4 Cl s
136 3.566873 5 H s 51 -3.409448 2 C py
24 3.294090 1 S py 50 1.439559 2 C px
23 -1.195335 1 S px 87 -1.195710 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.186974D-01
MO Center= 8.9D-01, -1.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.982406 2 C s 22 -2.783083 1 S s
84 -1.893852 3 Cl s 119 -1.893144 4 Cl s
51 -1.592522 2 C py 23 -1.392313 1 S px
85 1.223893 3 Cl px 120 1.224216 4 Cl px
45 -0.604891 2 C s 50 -0.567984 2 C px
Vector 38 Occ=0.000000D+00 E= 2.303592D-01
MO Center= 6.4D-01, 2.3D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.379943 3 Cl py 121 -1.223748 4 Cl py
84 -0.700819 3 Cl s 119 0.695550 4 Cl s
122 -0.651512 4 Cl pz 82 -0.628599 3 Cl py
117 0.613555 4 Cl py 52 -0.448821 2 C pz
118 0.219711 4 Cl pz 87 0.186807 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 2.341030D-01
MO Center= -5.3D-01, -4.0D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.487199 5 H s 22 -3.909276 1 S s
24 2.417857 1 S py 49 -1.572574 2 C s
121 1.181796 4 Cl py 20 -1.054583 1 S py
45 1.049787 2 C s 50 -1.012489 2 C px
87 1.002167 3 Cl pz 25 0.772949 1 S pz
Vector 40 Occ=0.000000D+00 E= 2.485896D-01
MO Center= 5.4D-01, 3.6D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.055728 2 C s 22 -8.554726 1 S s
51 -5.341182 2 C py 84 -4.968175 3 Cl s
119 -4.929848 4 Cl s 136 2.898930 5 H s
122 2.064055 4 Cl pz 23 -1.962675 1 S px
52 -1.745608 2 C pz 86 1.560317 3 Cl py
Vector 41 Occ=0.000000D+00 E= 2.500156D-01
MO Center= -7.8D-02, 3.8D-01, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.402767 2 C pz 119 -1.830298 4 Cl s
84 1.725032 3 Cl s 120 1.378198 4 Cl px
85 -1.370318 3 Cl px 122 -1.287665 4 Cl pz
25 1.000627 1 S pz 87 -0.988306 3 Cl pz
86 0.876983 3 Cl py 51 -0.833931 2 C py
Vector 42 Occ=0.000000D+00 E= 2.572885D-01
MO Center= 7.4D-01, 6.0D-01, 4.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.313790 2 C pz 119 -2.043176 4 Cl s
84 2.015110 3 Cl s 85 1.225012 3 Cl px
120 -1.216667 4 Cl px 25 -1.130118 1 S pz
121 -0.859631 4 Cl py 81 -0.774508 3 Cl px
116 0.776061 4 Cl px 51 -0.754556 2 C py
Vector 43 Occ=0.000000D+00 E= 2.609993D-01
MO Center= -3.4D-01, 1.0D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.797850 2 C s 84 -5.850145 3 Cl s
50 5.813129 2 C px 119 -5.833538 4 Cl s
51 -2.518180 2 C py 24 1.930649 1 S py
136 1.690653 5 H s 22 1.328405 1 S s
87 -1.168595 3 Cl pz 122 0.992556 4 Cl pz
Vector 44 Occ=0.000000D+00 E= 2.717353D-01
MO Center= -1.0D+00, -4.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.618296 1 S s 49 -11.056186 2 C s
23 3.428517 1 S px 136 -3.070203 5 H s
50 2.062748 2 C px 6 -1.467703 1 S s
51 1.434181 2 C py 45 1.005581 2 C s
84 0.972693 3 Cl s 119 0.977042 4 Cl s
Vector 45 Occ=0.000000D+00 E= 2.821526D-01
MO Center= -8.8D-01, 3.3D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.018026 2 C s 22 -3.483864 1 S s
135 2.633338 5 H s 23 -1.930776 1 S px
136 -1.863168 5 H s 24 -1.836159 1 S py
20 1.656977 1 S py 119 -1.294177 4 Cl s
84 -1.287417 3 Cl s 121 -1.082485 4 Cl py
Vector 46 Occ=0.000000D+00 E= 2.879440D-01
MO Center= -3.7D-02, 4.7D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.367001 2 C pz 84 3.909517 3 Cl s
119 -3.913505 4 Cl s 51 -1.727141 2 C py
121 -1.526945 4 Cl py 86 1.416464 3 Cl py
25 -1.272088 1 S pz 85 -1.241815 3 Cl px
120 1.242982 4 Cl px 48 -1.028817 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.024648D-01
MO Center= -8.7D-01, 9.6D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.471956 2 C s 84 -5.552322 3 Cl s
119 -5.546249 4 Cl s 50 5.082194 2 C px
24 2.760918 1 S py 51 -2.416204 2 C py
87 -1.756103 3 Cl pz 19 -1.627755 1 S px
136 1.635620 5 H s 122 1.377193 4 Cl pz
Vector 48 Occ=0.000000D+00 E= 3.288605D-01
MO Center= 3.4D-01, 1.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.457993 1 S s 84 -5.744474 3 Cl s
119 -5.755421 4 Cl s 50 4.238540 2 C px
23 3.088602 1 S px 87 -1.770458 3 Cl pz
120 1.374784 4 Cl px 85 1.354130 3 Cl px
19 1.265150 1 S px 121 -1.257844 4 Cl py
Vector 49 Occ=0.000000D+00 E= 3.397861D-01
MO Center= 5.0D-01, 1.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 7.443180 3 Cl s 119 -7.445086 4 Cl s
52 3.455186 2 C pz 87 2.524220 3 Cl pz
122 1.936831 4 Cl pz 121 -1.604292 4 Cl py
120 1.376440 4 Cl px 85 -1.350137 3 Cl px
51 -1.118468 2 C py 68 -0.995630 3 Cl s
Vector 50 Occ=0.000000D+00 E= 3.735900D-01
MO Center= -7.8D-01, 6.0D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 36.885916 2 C s 84 -13.613102 3 Cl s
119 -13.593778 4 Cl s 22 -9.954482 1 S s
51 -8.350741 2 C py 87 -3.040659 3 Cl pz
122 2.730115 4 Cl pz 52 -2.699144 2 C pz
120 2.193440 4 Cl px 85 2.161670 3 Cl px
Vector 51 Occ=0.000000D+00 E= 4.788108D-01
MO Center= -1.8D+00, -6.8D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.804827 2 C s 22 -4.795939 1 S s
20 -2.387995 1 S py 84 -2.257407 3 Cl s
119 -2.255275 4 Cl s 51 -1.998366 2 C py
23 -1.969019 1 S px 24 1.925267 1 S py
136 1.296497 5 H s 19 1.239767 1 S px
Vector 52 Occ=0.000000D+00 E= 4.962354D-01
MO Center= -1.8D+00, -1.2D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.570694 1 S pz 25 -1.706782 1 S pz
18 -0.901344 1 S pz 20 -0.823284 1 S py
24 0.546385 1 S py 83 0.461432 3 Cl pz
118 0.452921 4 Cl pz 116 0.406343 4 Cl px
81 -0.399164 3 Cl px 17 0.288846 1 S py
Vector 53 Occ=0.000000D+00 E= 4.986300D-01
MO Center= -1.6D+00, -1.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.732480 1 S px 22 2.510379 1 S s
49 2.302525 2 C s 84 -1.731242 3 Cl s
119 -1.726938 4 Cl s 50 1.645184 2 C px
20 1.042035 1 S py 23 -0.992849 1 S px
136 -0.945363 5 H s 24 -0.828530 1 S py
Vector 54 Occ=0.000000D+00 E= 5.610889D-01
MO Center= -4.8D-02, -1.7D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.894313 3 Cl s 119 -1.597433 4 Cl s
87 1.150212 3 Cl pz 83 -1.074795 3 Cl pz
52 1.017555 2 C pz 21 0.909762 1 S pz
118 -0.899053 4 Cl pz 122 0.882838 4 Cl pz
48 -0.805463 2 C pz 116 -0.699527 4 Cl px
Vector 55 Occ=0.000000D+00 E= 5.621261D-01
MO Center= -5.9D-01, 2.9D-02, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.249481 2 C s 119 -7.259424 4 Cl s
84 -7.196717 3 Cl s 22 -4.591271 1 S s
51 -4.565678 2 C py 135 -2.524934 5 H s
20 -1.767820 1 S py 50 1.620494 2 C px
136 1.547569 5 H s 52 -1.459144 2 C pz
Vector 56 Occ=0.000000D+00 E= 5.792820D-01
MO Center= -9.7D-01, -4.7D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.721218 3 Cl s 119 -1.726198 4 Cl s
52 1.660938 2 C pz 117 -0.590374 4 Cl py
51 -0.536835 2 C py 32 -0.452494 1 S d -1
82 0.433924 3 Cl py 83 0.409482 3 Cl pz
120 0.305034 4 Cl px 85 -0.302474 3 Cl px
Vector 57 Occ=0.000000D+00 E= 5.890961D-01
MO Center= 6.5D-01, -1.4D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.589875 1 S s 45 -1.407129 2 C s
83 1.201515 3 Cl pz 135 -1.084858 5 H s
118 -0.927620 4 Cl pz 117 0.754518 4 Cl py
116 -0.746987 4 Cl px 19 0.741264 1 S px
81 -0.733762 3 Cl px 87 -0.633494 3 Cl pz
Vector 58 Occ=0.000000D+00 E= 6.072122D-01
MO Center= 4.5D-01, 2.1D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.308723 3 Cl pz 118 1.254442 4 Cl pz
52 1.131766 2 C pz 119 -1.048108 4 Cl s
84 1.034543 3 Cl s 122 -0.676474 4 Cl pz
87 -0.512201 3 Cl pz 117 -0.492158 4 Cl py
86 0.447764 3 Cl py 80 -0.430309 3 Cl pz
Vector 59 Occ=0.000000D+00 E= 6.247849D-01
MO Center= -9.1D-01, -3.3D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.493492 2 C s 84 -4.109503 3 Cl s
119 -4.104874 4 Cl s 135 -3.894891 5 H s
20 -3.222856 1 S py 51 -2.596038 2 C py
22 -2.167341 1 S s 136 1.954151 5 H s
24 1.697400 1 S py 21 -1.030971 1 S pz
Vector 60 Occ=0.000000D+00 E= 6.420471D-01
MO Center= 3.7D-01, -1.5D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.672142 2 C s 84 -2.604528 3 Cl s
119 -2.601300 4 Cl s 45 1.555674 2 C s
135 -1.477073 5 H s 51 -1.294035 2 C py
117 -1.292912 4 Cl py 83 -1.221499 3 Cl pz
22 0.995032 1 S s 20 -0.829332 1 S py
Vector 61 Occ=0.000000D+00 E= 6.472565D-01
MO Center= 2.0D-01, 1.1D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.742142 2 C s 50 2.160944 2 C px
84 -2.144214 3 Cl s 119 -2.145507 4 Cl s
46 -1.560429 2 C px 6 -1.197199 1 S s
51 -1.010331 2 C py 122 0.918902 4 Cl pz
87 -0.867390 3 Cl pz 118 -0.827923 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.506418D-01
MO Center= 4.6D-01, 1.6D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.282985 2 C s 135 -2.121579 5 H s
22 -1.971245 1 S s 136 1.935201 5 H s
20 -1.658941 1 S py 84 -1.286733 3 Cl s
119 -1.285883 4 Cl s 24 1.264258 1 S py
51 -1.270223 2 C py 81 -1.070597 3 Cl px
Vector 63 Occ=0.000000D+00 E= 6.563554D-01
MO Center= 7.9D-01, 5.2D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.460001 3 Cl px 116 -1.456239 4 Cl px
85 -1.180044 3 Cl px 120 1.175253 4 Cl px
83 0.672021 3 Cl pz 25 0.614859 1 S pz
78 -0.577079 3 Cl px 87 -0.577323 3 Cl pz
113 0.575257 4 Cl px 118 0.498697 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 6.601066D-01
MO Center= 4.8D-01, 1.3D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.286128 2 C s 22 -3.865651 1 S s
84 -3.018964 3 Cl s 119 -3.024395 4 Cl s
51 -2.723098 2 C py 45 -1.474237 2 C s
135 -1.296710 5 H s 136 1.239449 5 H s
122 1.175163 4 Cl pz 82 -1.059828 3 Cl py
Vector 65 Occ=0.000000D+00 E= 6.626124D-01
MO Center= 7.1D-01, -3.3D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.505470 3 Cl py 117 -1.413910 4 Cl py
86 -1.162976 3 Cl py 52 -1.052490 2 C pz
121 1.035349 4 Cl py 48 0.713231 2 C pz
79 -0.671254 3 Cl py 118 -0.635104 4 Cl pz
84 -0.593508 3 Cl s 122 0.573334 4 Cl pz
Vector 66 Occ=0.000000D+00 E= 6.991740D-01
MO Center= 3.4D-01, 1.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.365524 2 C pz 52 -0.734947 2 C pz
83 0.637603 3 Cl pz 118 0.501106 4 Cl pz
93 0.441501 3 Cl d -2 47 -0.439046 2 C py
25 0.427180 1 S pz 117 -0.388134 4 Cl py
131 0.372157 4 Cl d 1 44 -0.355138 2 C pz
Vector 67 Occ=0.000000D+00 E= 7.063857D-01
MO Center= 2.6D-01, 2.4D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.757519 2 C s 22 -4.237342 1 S s
136 1.846635 5 H s 84 -1.828370 3 Cl s
119 -1.828121 4 Cl s 51 -1.167296 2 C py
20 -0.969926 1 S py 6 0.912667 1 S s
24 0.916432 1 S py 23 -0.771938 1 S px
Vector 68 Occ=0.000000D+00 E= 7.445360D-01
MO Center= 6.4D-01, 5.4D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.539416 2 C pz 84 0.521783 3 Cl s
119 -0.523877 4 Cl s 117 -0.521045 4 Cl py
97 0.488540 3 Cl d 2 129 0.435932 4 Cl d -1
83 0.381185 3 Cl pz 82 0.368242 3 Cl py
21 0.343864 1 S pz 86 -0.295933 3 Cl py
Vector 69 Occ=0.000000D+00 E= 7.561903D-01
MO Center= 1.5D-01, 1.0D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.470358 1 S s 49 3.440615 2 C s
84 -3.033115 3 Cl s 119 -3.030513 4 Cl s
50 1.122239 2 C px 46 1.103136 2 C px
136 -1.008837 5 H s 19 0.987582 1 S px
51 -0.857767 2 C py 6 -0.703110 1 S s
Vector 70 Occ=0.000000D+00 E= 7.706284D-01
MO Center= 2.9D-01, 2.7D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.162300 3 Cl s 119 -2.159186 4 Cl s
48 1.751530 2 C pz 118 0.834836 4 Cl pz
83 0.753554 3 Cl pz 116 0.681944 4 Cl px
81 -0.672519 3 Cl px 87 0.600237 3 Cl pz
47 -0.563242 2 C py 44 -0.473700 2 C pz
Vector 71 Occ=0.000000D+00 E= 8.066969D-01
MO Center= -1.0D+00, -4.4D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.422768 2 C s 6 -2.670020 1 S s
84 -2.275159 3 Cl s 119 -2.275551 4 Cl s
22 1.740880 1 S s 50 1.642111 2 C px
46 -1.513665 2 C px 51 -1.363831 2 C py
5 1.062843 1 S s 24 0.717643 1 S py
Vector 72 Occ=0.000000D+00 E= 8.743084D-01
MO Center= -9.5D-02, -1.1D-02, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.881358 1 S pz 83 -0.760977 3 Cl pz
119 0.727907 4 Cl s 81 -0.722341 3 Cl px
84 -0.718573 3 Cl s 116 0.713325 4 Cl px
25 -0.707809 1 S pz 48 -0.678104 2 C pz
85 0.609785 3 Cl px 120 -0.609124 4 Cl px
Vector 73 Occ=0.000000D+00 E= 8.807367D-01
MO Center= -8.1D-02, 4.4D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.142571 2 C s 6 -2.740403 1 S s
46 -2.235964 2 C px 84 -1.332616 3 Cl s
119 -1.327781 4 Cl s 22 -1.234435 1 S s
51 -1.133287 2 C py 16 -0.800277 1 S px
19 -0.793151 1 S px 47 -0.723449 2 C py
Vector 74 Occ=0.000000D+00 E= 8.913100D-01
MO Center= -3.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.890237 2 C s 84 -6.052489 3 Cl s
119 -6.050775 4 Cl s 22 -2.577274 1 S s
51 -2.558949 2 C py 47 -2.104872 2 C py
6 -2.027335 1 S s 87 -1.405811 3 Cl pz
122 1.065432 4 Cl pz 120 0.950922 4 Cl px
Vector 75 Occ=0.000000D+00 E= 8.968707D-01
MO Center= 6.0D-01, 1.2D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.600645 3 Cl s 119 -1.598010 4 Cl s
48 0.892061 2 C pz 81 -0.706024 3 Cl px
116 0.707324 4 Cl px 122 0.557133 4 Cl pz
117 -0.552240 4 Cl py 96 0.511005 3 Cl d 1
87 0.493225 3 Cl pz 82 0.484731 3 Cl py
Vector 76 Occ=0.000000D+00 E= 9.577774D-01
MO Center= -3.1D-01, 4.0D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.155930 2 C s 119 -2.116552 4 Cl s
84 -2.094884 3 Cl s 50 1.612469 2 C px
24 1.239533 1 S py 45 1.150901 2 C s
20 -1.098775 1 S py 46 -1.095984 2 C px
134 -0.991654 5 H s 136 0.661298 5 H s
Vector 77 Occ=0.000000D+00 E= 9.656613D-01
MO Center= -1.4D-01, 3.1D-01, -9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.273151 3 Cl s 119 -2.245474 4 Cl s
52 1.995584 2 C pz 48 -1.855595 2 C pz
68 -1.144863 3 Cl s 103 1.137952 4 Cl s
121 -0.647749 4 Cl py 51 -0.638703 2 C py
44 0.634150 2 C pz 21 0.628010 1 S pz
Vector 78 Occ=0.000000D+00 E= 9.778757D-01
MO Center= -5.3D-01, 2.9D-02, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.502613 2 C s 84 -2.787006 3 Cl s
119 -2.784097 4 Cl s 6 -2.755729 1 S s
22 1.998920 1 S s 46 -1.721622 2 C px
50 1.646630 2 C px 134 1.248542 5 H s
45 1.199350 2 C s 135 -1.156127 5 H s
Vector 79 Occ=0.000000D+00 E= 1.040430D+00
MO Center= -1.5D+00, -7.0D-02, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811156 2 C s 6 -4.838003 1 S s
84 -4.009667 3 Cl s 119 -4.003579 4 Cl s
22 -3.374431 1 S s 51 -3.103931 2 C py
5 2.059758 1 S s 19 -1.791987 1 S px
52 -0.998520 2 C pz 122 0.836294 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 1.061854D+00
MO Center= -1.0D+00, -7.4D-01, -4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.311077 4 Cl s 84 1.296294 3 Cl s
142 1.083343 5 H pz 52 1.047749 2 C pz
48 -0.854843 2 C pz 32 0.555186 1 S d -1
118 0.543569 4 Cl pz 68 -0.487914 3 Cl s
103 0.486470 4 Cl s 82 -0.396146 3 Cl py
Vector 81 Occ=0.000000D+00 E= 1.108855D+00
MO Center= -9.2D-01, -5.2D-01, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.458072 2 C s 84 -4.685637 3 Cl s
119 -4.680324 4 Cl s 51 -2.339632 2 C py
50 1.784999 2 C px 87 -1.217319 3 Cl pz
46 -1.135020 2 C px 6 -1.119299 1 S s
22 -1.100542 1 S s 140 -1.074928 5 H px
Vector 82 Occ=0.000000D+00 E= 1.187014D+00
MO Center= -3.6D-01, 2.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.515321 2 C s 22 -6.597944 1 S s
45 -4.890765 2 C s 51 -2.732601 2 C py
6 2.602651 1 S s 23 -2.499789 1 S px
84 -2.304156 3 Cl s 119 -2.300016 4 Cl s
41 1.996499 2 C s 19 1.279259 1 S px
Vector 83 Occ=0.000000D+00 E= 1.264836D+00
MO Center= -7.4D-02, 2.7D-01, -9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.810562 2 C s 22 -2.632847 1 S s
84 -2.095835 3 Cl s 119 -2.085714 4 Cl s
51 -1.573148 2 C py 47 -1.339553 2 C py
45 -0.793357 2 C s 62 -0.768572 2 C d 2
23 -0.751757 1 S px 103 -0.728546 4 Cl s
Vector 84 Occ=0.000000D+00 E= 1.300743D+00
MO Center= 2.9D-01, 3.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.546349 3 Cl s 119 -2.557569 4 Cl s
68 -1.736303 3 Cl s 103 1.734682 4 Cl s
67 1.453799 3 Cl s 102 -1.452224 4 Cl s
52 1.091238 2 C pz 87 0.954293 3 Cl pz
61 -0.842254 2 C d 1 122 0.779846 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.311064D+00
MO Center= -8.8D-02, 2.8D-01, -9.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.053191 3 Cl s 119 -1.047840 4 Cl s
67 0.958302 3 Cl s 102 -0.959127 4 Cl s
68 -0.893033 3 Cl s 103 0.894341 4 Cl s
59 -0.773067 2 C d -1 48 0.738083 2 C pz
87 0.563040 3 Cl pz 61 0.533400 2 C d 1
Vector 86 Occ=0.000000D+00 E= 1.318073D+00
MO Center= 1.5D-02, 3.9D-01, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.841664 2 C s 60 -0.797529 2 C d 0
62 0.759620 2 C d 2 58 -0.573241 2 C d -2
68 0.551067 3 Cl s 103 0.549128 4 Cl s
81 -0.483561 3 Cl px 116 -0.483871 4 Cl px
45 -0.472403 2 C s 67 -0.448018 3 Cl s
Vector 87 Occ=0.000000D+00 E= 1.445062D+00
MO Center= 5.9D-02, 2.3D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.906043 2 C s 6 -3.999203 1 S s
68 -2.296232 3 Cl s 103 -2.292802 4 Cl s
47 -1.969109 2 C py 16 -1.684062 1 S px
41 -1.643298 2 C s 49 1.644422 2 C s
46 -1.388298 2 C px 67 1.306924 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.507681D+00
MO Center= -7.1D-01, -2.1D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.988405 2 C s 46 -3.328334 2 C px
17 -2.550269 1 S py 84 -2.277657 3 Cl s
119 -2.272526 4 Cl s 135 -1.920981 5 H s
141 -1.876171 5 H py 134 -1.833095 5 H s
68 1.627554 3 Cl s 103 1.617708 4 Cl s
Vector 89 Occ=0.000000D+00 E= 1.529300D+00
MO Center= 1.1D-01, 4.7D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.599313 2 C pz 68 3.332039 3 Cl s
103 -3.338691 4 Cl s 61 -1.571011 2 C d 1
119 1.515052 4 Cl s 52 -1.507319 2 C pz
84 -1.508944 3 Cl s 83 1.219638 3 Cl pz
47 -1.158107 2 C py 67 -1.136140 3 Cl s
Vector 90 Occ=0.000000D+00 E= 1.545865D+00
MO Center= -4.9D-01, -3.8D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.910766 2 C s 6 3.006231 1 S s
22 -2.941919 1 S s 46 2.687325 2 C px
68 -2.654405 3 Cl s 103 -2.650064 4 Cl s
45 2.157137 2 C s 135 -2.129048 5 H s
141 -1.808757 5 H py 134 -1.532781 5 H s
Vector 91 Occ=0.000000D+00 E= 1.918254D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.037506 1 S pz 15 -1.725021 1 S pz
21 -1.282324 1 S pz 48 -0.667973 2 C pz
25 0.663274 1 S pz 17 -0.654102 1 S py
14 0.553806 1 S py 20 0.411553 1 S py
12 0.393682 1 S pz 68 -0.349562 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.978229D+00
MO Center= -1.8D+00, -2.7D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.558050 2 C s 17 2.460061 1 S py
6 -2.116432 1 S s 84 -1.995928 3 Cl s
119 -1.994300 4 Cl s 16 -1.856452 1 S px
134 1.565957 5 H s 14 -1.459993 1 S py
20 -1.371240 1 S py 13 1.144460 1 S px
Vector 93 Occ=0.000000D+00 E= 2.121140D+00
MO Center= -1.7D+00, -9.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.704531 1 S s 16 2.611231 1 S px
45 -2.401137 2 C s 17 2.258477 1 S py
6 2.088346 1 S s 46 1.558360 2 C px
13 -1.481065 1 S px 49 1.188578 2 C s
14 -1.085765 1 S py 50 -1.071928 2 C px
Vector 94 Occ=0.000000D+00 E= 2.402795D+00
MO Center= -1.6D+00, -1.0D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.754260 1 S d -1 32 -0.570699 1 S d -1
84 0.541339 3 Cl s 29 0.531793 1 S d 1
119 -0.534137 4 Cl s 28 0.469291 1 S d 0
52 0.419936 2 C pz 34 -0.393185 1 S d 1
33 -0.354102 1 S d 0 30 0.264570 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.406544D+00
MO Center= -1.5D+00, -7.6D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.055915 2 C s 6 1.080017 1 S s
134 -0.903144 5 H s 84 -0.828190 3 Cl s
119 -0.832152 4 Cl s 28 0.733489 1 S d 0
33 -0.673721 1 S d 0 51 -0.620529 2 C py
27 -0.601853 1 S d -1 32 0.593837 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.428336D+00
MO Center= -1.2D+00, -8.6D-02, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.767655 1 S d 1 34 -0.603447 1 S d 1
75 0.491947 3 Cl px 110 -0.490778 4 Cl px
27 -0.469517 1 S d -1 78 -0.471808 3 Cl px
113 0.470404 4 Cl px 32 0.380172 1 S d -1
48 -0.335591 2 C pz 81 0.310922 3 Cl px
Vector 97 Occ=0.000000D+00 E= 2.470273D+00
MO Center= 7.5D-01, 7.5D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.243945 3 Cl py 76 1.169612 3 Cl py
115 1.133412 4 Cl pz 112 -1.059007 4 Cl pz
82 0.786046 3 Cl py 118 -0.750452 4 Cl pz
114 0.719507 4 Cl py 111 -0.681354 4 Cl py
78 0.602781 3 Cl px 113 -0.593152 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.482044D+00
MO Center= 6.4D-01, 3.6D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.097130 4 Cl py 79 1.054611 3 Cl py
111 -1.030176 4 Cl py 49 0.996234 2 C s
76 -0.989594 3 Cl py 78 0.832747 3 Cl px
113 0.832304 4 Cl px 75 -0.777528 3 Cl px
110 -0.777144 4 Cl px 117 -0.660039 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.501076D+00
MO Center= -1.1D+00, -1.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.838095 1 S d 2 30 0.766664 1 S d 2
45 0.661796 2 C s 16 -0.540409 1 S px
47 -0.517686 2 C py 6 -0.489385 1 S s
26 -0.475022 1 S d -2 49 -0.450267 2 C s
134 -0.411119 5 H s 31 0.389167 1 S d -2
Vector 100 Occ=0.000000D+00 E= 2.506066D+00
MO Center= 6.0D-01, 5.8D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.264494 4 Cl py 80 1.182262 3 Cl pz
111 1.124690 4 Cl py 77 -1.041954 3 Cl pz
79 0.705523 3 Cl py 117 0.676879 4 Cl py
76 -0.634208 3 Cl py 83 -0.626463 3 Cl pz
115 0.554056 4 Cl pz 112 -0.481500 4 Cl pz
Vector 101 Occ=0.000000D+00 E= 2.518898D+00
MO Center= 4.6D-01, -8.4D-03, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.012881 2 C s 22 -1.078238 1 S s
78 -1.051948 3 Cl px 113 -1.047827 4 Cl px
75 0.952796 3 Cl px 110 0.948744 4 Cl px
79 0.876064 3 Cl py 76 -0.808475 3 Cl py
84 -0.702437 3 Cl s 119 -0.702158 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.569068D+00
MO Center= 1.3D-03, -6.2D-02, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.420364 2 C s 134 1.344793 5 H s
17 1.076023 1 S py 46 0.916692 2 C px
80 -0.820621 3 Cl pz 115 0.751399 4 Cl pz
45 -0.718833 2 C s 77 0.703368 3 Cl pz
31 0.677699 1 S d -2 112 -0.651792 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.599658D+00
MO Center= 6.8D-01, 2.9D-02, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.986027 4 Cl px 78 -0.976792 3 Cl px
48 0.944354 2 C pz 52 -0.925238 2 C pz
84 -0.909893 3 Cl s 119 0.910000 4 Cl s
80 0.795532 3 Cl pz 110 -0.776445 4 Cl px
75 0.769526 3 Cl px 115 0.730121 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.605597D+00
MO Center= 1.3D-01, 5.7D-02, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.414597 2 C s 84 -1.431986 3 Cl s
119 -1.431946 4 Cl s 50 0.961030 2 C px
134 -0.909787 5 H s 46 -0.864129 2 C px
17 -0.848163 1 S py 31 -0.778416 1 S d -2
51 -0.693437 2 C py 24 0.662128 1 S py
Vector 105 Occ=0.000000D+00 E= 2.618112D+00
MO Center= 3.8D-01, -2.5D-02, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331507 1 S s 49 -1.240691 2 C s
80 -0.658222 3 Cl pz 114 -0.578359 4 Cl py
77 0.552301 3 Cl pz 31 -0.515807 1 S d -2
135 -0.509527 5 H s 111 0.490255 4 Cl py
92 0.442569 3 Cl d 2 45 0.412887 2 C s
Vector 106 Occ=0.000000D+00 E= 2.620201D+00
MO Center= 7.1D-01, 1.4D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.594199 3 Cl d 2 78 0.484565 3 Cl px
113 -0.484990 4 Cl px 127 -0.432779 4 Cl d 2
75 -0.400237 3 Cl px 97 -0.400738 3 Cl d 2
110 0.400343 4 Cl px 126 -0.401305 4 Cl d 1
91 -0.394167 3 Cl d 1 124 0.388832 4 Cl d -1
Vector 107 Occ=0.000000D+00 E= 2.632673D+00
MO Center= 5.7D-01, 1.4D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.842430 2 C pz 113 0.686453 4 Cl px
78 -0.682518 3 Cl px 110 -0.535736 4 Cl px
75 0.532944 3 Cl px 89 0.440444 3 Cl d -1
88 0.418584 3 Cl d -2 124 0.415711 4 Cl d -1
68 0.383231 3 Cl s 103 -0.382908 4 Cl s
Vector 108 Occ=0.000000D+00 E= 2.695848D+00
MO Center= 1.0D-01, 7.6D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.511037 2 C s 45 1.474531 2 C s
17 -1.294404 1 S py 134 -1.189552 5 H s
84 1.062723 3 Cl s 119 1.061118 4 Cl s
46 -0.977417 2 C px 6 -0.950491 1 S s
16 -0.941800 1 S px 31 -0.787079 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.713585D+00
MO Center= 5.8D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565749 4 Cl d 2 89 0.501211 3 Cl d -1
48 -0.483539 2 C pz 132 -0.433488 4 Cl d 2
94 -0.396381 3 Cl d -1 84 0.377089 3 Cl s
119 -0.376774 4 Cl s 88 -0.350083 3 Cl d -2
29 0.339608 1 S d 1 126 -0.338064 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.740649D+00
MO Center= 4.2D-01, -1.5D-02, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.600109 2 C s 6 -1.746978 1 S s
22 -1.723346 1 S s 84 -1.326985 3 Cl s
119 -1.326290 4 Cl s 47 -1.097528 2 C py
51 -0.946761 2 C py 45 0.922263 2 C s
16 -0.861087 1 S px 134 0.769375 5 H s
Vector 111 Occ=0.000000D+00 E= 2.753004D+00
MO Center= 6.2D-01, 1.1D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.610990 2 C s 84 -2.378996 3 Cl s
119 -2.377242 4 Cl s 6 -1.339878 1 S s
46 -1.327108 2 C px 51 -1.139797 2 C py
50 1.014032 2 C px 134 0.892234 5 H s
135 -0.794512 5 H s 20 -0.686251 1 S py
Vector 112 Occ=0.000000D+00 E= 2.788474D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.248157 2 C pz 68 0.643020 3 Cl s
103 -0.643329 4 Cl s 52 -0.635667 2 C pz
125 -0.586954 4 Cl d 0 115 0.525368 4 Cl pz
80 0.491343 3 Cl pz 130 0.482120 4 Cl d 0
84 -0.444288 3 Cl s 119 0.445309 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.805592D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.225685 2 C pz 68 0.833656 3 Cl s
103 -0.834929 4 Cl s 83 0.667078 3 Cl pz
84 0.595208 3 Cl s 119 -0.595373 4 Cl s
90 -0.582299 3 Cl d 0 95 0.545146 3 Cl d 0
118 0.509281 4 Cl pz 124 -0.490068 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.856518D+00
MO Center= -6.0D-01, -4.5D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.414066 5 H s 6 -2.019091 1 S s
49 1.968523 2 C s 45 1.797480 2 C s
133 -1.143854 5 H s 135 -1.089134 5 H s
84 -1.071607 3 Cl s 119 -1.070342 4 Cl s
47 -0.840359 2 C py 19 -0.758021 1 S px
Vector 115 Occ=0.000000D+00 E= 2.942152D+00
MO Center= -2.4D-01, -3.3D-02, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.692354 2 C s 134 -2.531409 5 H s
45 2.323083 2 C s 17 -1.514934 1 S py
68 -1.360288 3 Cl s 103 -1.358614 4 Cl s
47 -1.231789 2 C py 22 -1.156210 1 S s
141 -0.932222 5 H py 133 0.878629 5 H s
Vector 116 Occ=0.000000D+00 E= 3.184847D+00
MO Center= -1.9D-01, 5.2D-01, -1.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.879294 2 C s 45 3.579883 2 C s
6 -1.661617 1 S s 22 1.658175 1 S s
43 -1.585700 2 C py 16 -1.406175 1 S px
39 1.077244 2 C py 84 1.041821 3 Cl s
119 1.040445 4 Cl s 68 -0.806973 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.367021D+00
MO Center= -8.0D-02, 5.1D-01, -1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.795406 2 C px 103 -1.200694 4 Cl s
68 -1.194067 3 Cl s 38 -1.162003 2 C px
6 1.042434 1 S s 80 -1.019000 3 Cl pz
45 0.959483 2 C s 16 0.859051 1 S px
46 0.823360 2 C px 115 0.801722 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.380380D+00
MO Center= 2.9D-02, 5.4D-01, -1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.629234 2 C pz 68 1.560412 3 Cl s
103 -1.553446 4 Cl s 80 1.148084 3 Cl pz
40 -1.098097 2 C pz 61 -1.068739 2 C d 1
48 0.971700 2 C pz 113 0.858787 4 Cl px
78 -0.849353 3 Cl px 115 0.817622 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.586692D+00
MO Center= -1.9D-01, 5.2D-01, -1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.924141 2 C s 57 -1.014436 2 C d 2
45 -0.770788 2 C s 62 0.727996 2 C d 2
84 -0.700610 3 Cl s 119 -0.700267 4 Cl s
22 -0.663830 1 S s 51 -0.518073 2 C py
47 0.439360 2 C py 54 0.415291 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.639195D+00
MO Center= -1.7D-01, 6.4D-01, 2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.874116 2 C d 0 46 0.631366 2 C px
49 -0.615113 2 C s 58 -0.605180 2 C d -2
60 -0.508405 2 C d 0 80 -0.509992 3 Cl pz
103 -0.496868 4 Cl s 68 -0.488453 3 Cl s
115 0.479531 4 Cl pz 119 0.449713 4 Cl s
Vector 121 Occ=0.000000D+00 E= 3.642151D+00
MO Center= -1.4D-01, 6.6D-01, 2.7D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.893948 2 C pz 68 0.793024 3 Cl s
59 -0.784143 2 C d -1 103 -0.785907 4 Cl s
54 0.700618 2 C d -1 56 -0.702017 2 C d 1
113 0.489039 4 Cl px 78 -0.484740 3 Cl px
60 -0.480447 2 C d 0 80 0.451677 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.729167D+00
MO Center= -1.7D-01, 6.2D-01, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.686412 2 C px 6 1.555741 1 S s
58 -1.156753 2 C d -2 53 1.035743 2 C d -2
22 -0.834899 1 S s 16 0.749784 1 S px
68 -0.736393 3 Cl s 103 -0.734328 4 Cl s
84 0.694202 3 Cl s 119 0.692981 4 Cl s
Vector 123 Occ=0.000000D+00 E= 3.739824D+00
MO Center= -1.7D-01, 6.4D-01, 2.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.063976 2 C pz 56 0.805716 2 C d 1
61 -0.709380 2 C d 1 54 0.665318 2 C d -1
103 -0.644638 4 Cl s 68 0.640930 3 Cl s
59 -0.601303 2 C d -1 55 0.422405 2 C d 0
60 -0.380927 2 C d 0 47 -0.342386 2 C py
Vector 124 Occ=0.000000D+00 E= 3.937182D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.188955 5 H pz 142 -0.785804 5 H pz
84 -0.625304 3 Cl s 119 0.628199 4 Cl s
138 -0.381835 5 H py 52 -0.350309 2 C pz
141 0.252405 5 H py 21 0.231012 1 S pz
118 -0.147428 4 Cl pz 83 -0.131362 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.997754D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.560909 2 C s 6 -1.610794 1 S s
137 1.086591 5 H px 84 -1.010023 3 Cl s
119 -1.009255 4 Cl s 140 -0.831414 5 H px
141 0.738755 5 H py 135 0.696166 5 H s
138 -0.609181 5 H py 51 -0.574590 2 C py
Vector 126 Occ=0.000000D+00 E= 4.088001D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.870237 2 C s 84 -1.814825 3 Cl s
119 -1.812794 4 Cl s 22 -1.308714 1 S s
135 -1.222919 5 H s 141 -1.144620 5 H py
51 -1.130472 2 C py 138 1.067354 5 H py
137 0.584657 5 H px 47 -0.549236 2 C py
Vector 127 Occ=0.000000D+00 E= 8.266472D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015939 1 S s 49 -2.827077 2 C s
3 -2.562223 1 S s 5 -1.886856 1 S s
84 1.075530 3 Cl s 119 1.075019 4 Cl s
6 0.990559 1 S s 51 0.721075 2 C py
2 0.456619 1 S s 134 0.341199 5 H s
Vector 128 Occ=0.000000D+00 E= 1.012385D+01
MO Center= 8.0D-01, 6.4D-02, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.281041 4 Cl s 66 2.212740 3 Cl s
100 1.921990 4 Cl s 65 -1.864506 3 Cl s
102 1.446262 4 Cl s 67 -1.401795 3 Cl s
103 -1.167850 4 Cl s 68 1.126966 3 Cl s
84 -1.127053 3 Cl s 119 1.126384 4 Cl s
Vector 129 Occ=0.000000D+00 E= 1.012465D+01
MO Center= 8.0D-01, 8.9D-02, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.284874 3 Cl s 101 2.216661 4 Cl s
49 -2.021731 2 C s 65 -1.922743 3 Cl s
100 -1.865274 4 Cl s 22 1.587435 1 S s
67 -1.488613 3 Cl s 102 -1.445345 4 Cl s
68 1.371804 3 Cl s 103 1.336768 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.769612D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312376 1 S pz 9 -1.154768 1 S pz
15 -0.912168 1 S pz 18 0.593641 1 S pz
11 -0.421361 1 S py 8 0.370758 1 S py
21 -0.343774 1 S pz 14 0.292867 1 S py
17 -0.190588 1 S py 25 0.183291 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.778465D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.436343 2 C s 11 1.088618 1 S py
8 -0.952307 1 S py 14 -0.790626 1 S py
10 -0.785064 1 S px 17 0.692822 1 S py
7 0.686480 1 S px 13 0.570315 1 S px
84 -0.569337 3 Cl s 119 -0.568918 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.794126D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161745 1 S px 7 -1.003648 1 S px
16 0.933538 1 S px 13 -0.921020 1 S px
45 -0.884231 2 C s 11 0.760271 1 S py
6 0.736859 1 S s 17 0.698541 1 S py
22 -0.692895 1 S s 8 -0.656835 1 S py
Vector 133 Occ=0.000000D+00 E= 2.365683D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182434 2 C s 36 2.026390 2 C s
49 1.939930 2 C s 45 -0.852204 2 C s
22 -0.809199 1 S s 41 0.586032 2 C s
84 -0.545426 3 Cl s 119 -0.545215 4 Cl s
51 -0.407323 2 C py 23 -0.278064 1 S px
Vector 134 Occ=0.000000D+00 E= 2.612667D+01
MO Center= 7.9D-01, 7.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.140258 3 Cl py 70 2.118237 3 Cl py
109 -1.899934 4 Cl pz 106 -1.880209 4 Cl pz
76 -1.502491 3 Cl py 112 1.331775 4 Cl pz
108 -1.274060 4 Cl py 105 -1.261077 4 Cl py
111 0.895845 4 Cl py 72 -0.845339 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.619553D+01
MO Center= 8.0D-01, 7.7D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.231428 3 Cl py 70 2.209901 3 Cl py
108 2.166821 4 Cl py 105 2.145960 4 Cl py
76 -1.574566 3 Cl py 111 -1.529522 4 Cl py
49 0.903511 2 C s 79 0.831971 3 Cl py
114 0.809815 4 Cl py 109 0.802118 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.621245D+01
MO Center= 7.9D-01, 7.7D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.765185 4 Cl py 105 -1.748465 4 Cl py
72 1.626142 3 Cl px 69 1.610698 3 Cl px
107 -1.615235 4 Cl px 104 -1.599896 4 Cl px
74 1.398705 3 Cl pz 71 1.385347 3 Cl pz
111 1.247623 4 Cl py 73 1.159402 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.625124D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.084046 3 Cl px 69 2.065006 3 Cl px
107 2.071635 4 Cl px 104 2.052705 4 Cl px
75 -1.476361 3 Cl px 110 -1.467520 4 Cl px
109 -1.263249 4 Cl pz 106 -1.251958 4 Cl pz
73 -0.950188 3 Cl py 70 -0.941576 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.701531D+01
MO Center= 7.8D-01, 9.2D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.868064 3 Cl pz 74 1.871471 3 Cl pz
104 1.661246 4 Cl px 107 1.664393 4 Cl px
69 -1.639356 3 Cl px 72 -1.642461 3 Cl px
106 1.477492 4 Cl pz 109 1.480287 4 Cl pz
77 -1.417044 3 Cl pz 110 -1.257692 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.727349D+01
MO Center= 7.8D-01, 8.9D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.270870 3 Cl pz 74 2.270340 3 Cl pz
106 -1.980167 4 Cl pz 109 -1.979762 4 Cl pz
77 -1.741595 3 Cl pz 112 1.517720 4 Cl pz
80 1.181008 3 Cl pz 105 1.109166 4 Cl py
108 1.108831 4 Cl py 45 -1.102588 2 C s
Vector 140 Occ=0.000000D+00 E= 1.895682D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880639 1 S s 1 -1.538790 1 S s
3 -1.365234 1 S s 4 0.911469 1 S s
49 -0.636578 2 C s 5 -0.415447 1 S s
84 0.250137 3 Cl s 119 0.250008 4 Cl s
6 0.228536 1 S s 51 0.163319 2 C py
Vector 141 Occ=0.000000D+00 E= 2.162248D+02
MO Center= 7.9D-01, 7.6D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.353680 3 Cl s 99 -1.358829 4 Cl s
63 -1.088622 3 Cl s 98 1.092763 4 Cl s
65 -1.026250 3 Cl s 100 1.030153 4 Cl s
66 0.700437 3 Cl s 101 -0.703102 4 Cl s
67 -0.325824 3 Cl s 102 0.327087 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.162337D+02
MO Center= 7.9D-01, 7.9D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.358907 3 Cl s 99 1.353757 4 Cl s
63 -1.092780 3 Cl s 98 -1.088639 4 Cl s
65 -1.030646 3 Cl s 100 -1.026739 4 Cl s
66 0.704448 3 Cl s 101 0.701778 4 Cl s
49 -0.454038 2 C s 22 0.364563 1 S s
center of mass
--------------
x = -0.07427997 y = 0.12433282 z = -0.30859794
moments of inertia (a.u.)
------------------
567.627695669534 -46.144923766274 -14.953664668243
-46.144923766274 1008.272117118535 147.261590480428
-14.953664668243 147.261590480428 598.930314550443
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 0.006464 3.550873 3.550873 -7.095283
1 0 1 0 -0.729770 -3.211237 -3.211237 5.692704
1 0 0 1 0.113939 9.067239 9.067239 -18.020540
2 2 0 0 -42.104156 -151.921134 -151.921134 261.738112
2 1 1 0 0.440183 -12.703552 -12.703552 25.847287
2 1 0 1 0.133212 -5.327209 -5.327209 10.787629
2 0 2 0 -38.916073 -41.046883 -41.046883 43.177693
2 0 1 1 1.533077 36.810389 36.810389 -72.087700
2 0 0 2 -42.448751 -143.016020 -143.016020 243.583289
Saving state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170959.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 790.1 date: Tue Feb 7 15:19:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 790.2
Time prior to 1st pass: 790.2
Total DFT energy = -1357.286856158943
One electron energy = -2380.998667410948
Coulomb energy = 862.615445094366
Exchange-Corr. energy = -88.072790934476
Nuclear repulsion energy = 249.169157092115
Numeric. integr. density = 58.000003876701
Total iterative time = 5.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.318867 -0.273166 -0.416658 0.002034 -0.000493 -0.000178
2 C -0.359146 1.283791 0.065816 0.000000 0.000000 0.000000
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 802.8 date: Tue Feb 7 15:19:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 802.8
Time prior to 1st pass: 802.8
Total DFT energy = -1357.286855890482
One electron energy = -2380.072298099491
Coulomb energy = 862.145543633326
Exchange-Corr. energy = -88.068249678666
Nuclear repulsion energy = 248.708148254349
Numeric. integr. density = 58.000004478914
Total iterative time = 5.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.338867 -0.273166 -0.416658 -0.002034 0.000475 0.000154
2 C -0.359146 1.283791 0.065816 0.000000 0.000000 0.000000
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 815.3 date: Tue Feb 7 15:20:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 815.4
Time prior to 1st pass: 815.4
Total DFT energy = -1357.286848109778
One electron energy = -2380.592001577586
Coulomb energy = 862.407370189254
Exchange-Corr. energy = -88.069586713069
Nuclear repulsion energy = 248.967369991623
Numeric. integr. density = 58.000004807615
Total iterative time = 6.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.263166 -0.416658 -0.000515 0.002332 0.000653
2 C -0.359146 1.283791 0.065816 0.000000 0.000000 0.000000
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 828.7 date: Tue Feb 7 15:20:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 828.7
Time prior to 1st pass: 828.7
Total DFT energy = -1357.286848691141
One electron energy = -2380.478473313161
Coulomb energy = 862.354025832049
Exchange-Corr. energy = -88.071472150702
Nuclear repulsion energy = 248.909070940673
Numeric. integr. density = 58.000003318933
Total iterative time = 6.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.283166 -0.416658 0.000475 -0.002382 -0.000691
2 C -0.359146 1.283791 0.065816 0.000000 0.000000 0.000000
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 842.2 date: Tue Feb 7 15:20:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 842.3
Time prior to 1st pass: 842.3
Total DFT energy = -1357.286850816773
One electron energy = -2380.548689984246
Coulomb energy = 862.385871235241
Exchange-Corr. energy = -88.070142958062
Nuclear repulsion energy = 248.946110890295
Numeric. integr. density = 58.000004979937
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.406658 -0.000199 0.000652 0.000572
2 C -0.359146 1.283791 0.065816 0.000000 0.000000 0.000000
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 853.3 date: Tue Feb 7 15:20:48 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 853.4
Time prior to 1st pass: 853.4
Total DFT energy = -1357.286850992509
One electron energy = -2380.520410454684
Coulomb energy = 862.374259522917
Exchange-Corr. energy = -88.070854551457
Nuclear repulsion energy = 248.930154490715
Numeric. integr. density = 58.000004564724
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.426658 0.000105 -0.000645 -0.000583
2 C -0.359146 1.283791 0.065816 0.000000 0.000000 0.000000
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 864.3 date: Tue Feb 7 15:20:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 864.3
Time prior to 1st pass: 864.3
Total DFT energy = -1357.286856655306
One electron energy = -2380.556450652629
Coulomb energy = 862.391060158998
Exchange-Corr. energy = -88.070523695058
Nuclear repulsion energy = 248.949057533383
Numeric. integr. density = 58.000004168217
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.001022 -0.000457 -0.000151
2 C -0.349146 1.283791 0.065816 0.001854 0.000088 -0.000025
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 876.4 date: Tue Feb 7 15:21:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 876.5
Time prior to 1st pass: 876.5
Total DFT energy = -1357.286857830259
One electron energy = -2380.517117379833
Coulomb energy = 862.373043952196
Exchange-Corr. energy = -88.070638380033
Nuclear repulsion energy = 248.927853977411
Numeric. integr. density = 58.000004193590
Total iterative time = 5.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000980 0.000429 0.000124
2 C -0.369146 1.283791 0.065816 -0.001735 -0.000072 -0.000066
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 889.5 date: Tue Feb 7 15:21:24 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 889.5
Time prior to 1st pass: 889.5
Total DFT energy = -1357.286860846745
One electron energy = -2380.351857878439
Coulomb energy = 862.288736936641
Exchange-Corr. energy = -88.069095554844
Nuclear repulsion energy = 248.845355649895
Numeric. integr. density = 58.000004205729
Total iterative time = 6.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000087 -0.000348 -0.000048
2 C -0.359146 1.293791 0.065816 0.000127 0.001081 -0.000065
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 904.1 date: Tue Feb 7 15:21:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 904.2
Time prior to 1st pass: 904.2
Total DFT energy = -1357.286861068021
One electron energy = -2380.717163312308
Coulomb energy = 862.471236723104
Exchange-Corr. energy = -88.071926772596
Nuclear repulsion energy = 249.030992293779
Numeric. integr. density = 58.000004156126
Total iterative time = 6.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000123 0.000311 0.000018
2 C -0.359146 1.273791 0.065816 -0.000019 -0.001045 -0.000013
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 918.8 date: Tue Feb 7 15:21:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 918.9
Time prior to 1st pass: 918.9
Total DFT energy = -1357.286860696734
One electron energy = -2380.477939565062
Coulomb energy = 862.352769474929
Exchange-Corr. energy = -88.070131799571
Nuclear repulsion energy = 248.908441192970
Numeric. integr. density = 58.000004185820
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000008 -0.000060 -0.000262
2 C -0.359146 1.283791 0.075816 0.000099 0.000006 0.001108
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 930.7 date: Tue Feb 7 15:22:05 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 930.8
Time prior to 1st pass: 930.8
Total DFT energy = -1357.286859816493
One electron energy = -2380.591763730850
Coulomb energy = 862.407494262594
Exchange-Corr. energy = -88.070901354626
Nuclear repulsion energy = 248.968311006389
Numeric. integr. density = 58.000004165799
Total iterative time = 4.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000036 0.000022 0.000232
2 C -0.359146 1.283791 0.055816 0.000036 0.000020 -0.001204
3 Cl 1.483837 0.994642 -2.946117 0.000000 0.000000 0.000000
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 942.3 date: Tue Feb 7 15:22:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 942.4
Time prior to 1st pass: 942.4
Total DFT energy = -1357.286849594323
One electron energy = -2380.293607842512
Coulomb energy = 862.258646002805
Exchange-Corr. energy = -88.069624087998
Nuclear repulsion energy = 248.817736333382
Numeric. integr. density = 58.000004309110
Total iterative time = 5.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000296 0.000044 0.000173
2 C -0.359146 1.283791 0.065816 -0.000326 -0.000049 0.000158
3 Cl 1.493837 0.994642 -2.946117 0.000517 0.000023 -0.000274
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 955.9 date: Tue Feb 7 15:22:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 956.0
Time prior to 1st pass: 956.0
Total DFT energy = -1357.286850585727
One electron energy = -2380.776121092585
Coulomb energy = 862.501735098495
Exchange-Corr. energy = -88.071382332600
Nuclear repulsion energy = 249.058917740963
Numeric. integr. density = 58.000005031252
Total iterative time = 5.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000213 -0.000048 -0.000170
2 C -0.359146 1.283791 0.065816 0.000453 0.000023 -0.000226
3 Cl 1.473837 0.994642 -2.946117 -0.000597 -0.000028 0.000478
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 969.7 date: Tue Feb 7 15:22:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 969.7
Time prior to 1st pass: 969.8
Total DFT energy = -1357.286859943426
One electron energy = -2380.443106760062
Coulomb energy = 862.333799986086
Exchange-Corr. energy = -88.070421000544
Nuclear repulsion energy = 248.892867831094
Numeric. integr. density = 58.000004030409
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000203 -0.000003 -0.000013
2 C -0.359146 1.283791 0.065816 0.000233 -0.000172 -0.000211
3 Cl 1.483837 1.004642 -2.946117 -0.000007 0.000157 -0.000007
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 982.0 date: Tue Feb 7 15:22:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 982.0
Time prior to 1st pass: 982.1
Total DFT energy = -1357.286860954037
One electron energy = -2380.625705883351
Coulomb energy = 862.426112472267
Exchange-Corr. energy = -88.070592501828
Nuclear repulsion energy = 248.983324958875
Numeric. integr. density = 58.000004152712
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000137 -0.000026 -0.000020
2 C -0.359146 1.283791 0.065816 -0.000101 0.000205 0.000131
3 Cl 1.483837 0.984642 -2.946117 -0.000060 -0.000150 0.000138
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 994.1 date: Tue Feb 7 15:23:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 994.2
Time prior to 1st pass: 994.2
Total DFT energy = -1357.286852451600
One electron energy = -2380.935777296379
Coulomb energy = 862.582343357123
Exchange-Corr. energy = -88.071918626394
Nuclear repulsion energy = 249.138500114050
Numeric. integr. density = 58.000004157365
Total iterative time = 5.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000026 -0.000095 -0.000025
2 C -0.359146 1.283791 0.065816 0.000370 0.000085 -0.000603
3 Cl 1.483837 0.994642 -2.936117 -0.000411 -0.000061 0.000951
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 1007.8 date: Tue Feb 7 15:23:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1007.9
Time prior to 1st pass: 1007.9
Total DFT energy = -1357.286848368511
One electron energy = -2380.134886186696
Coulomb energy = 862.178466084571
Exchange-Corr. energy = -88.069092946382
Nuclear repulsion energy = 248.738664679995
Numeric. integr. density = 58.000004121198
Total iterative time = 5.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000097 0.000098 -0.000009
2 C -0.359146 1.283791 0.065816 -0.000220 -0.000084 0.000514
3 Cl 1.483837 0.994642 -2.956117 0.000317 0.000077 -0.000798
4 Cl 1.516016 -0.701011 2.324286 0.000000 0.000000 0.000000
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 1021.6 date: Tue Feb 7 15:23:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1021.7
Time prior to 1st pass: 1021.7
Total DFT energy = -1357.286849599350
One electron energy = -2380.288928088620
Coulomb energy = 862.256286791830
Exchange-Corr. energy = -88.069609513417
Nuclear repulsion energy = 248.815401210857
Numeric. integr. density = 58.000004404512
Total iterative time = 5.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000300 0.000141 -0.000128
2 C -0.359146 1.283791 0.065816 -0.000331 0.000080 -0.000241
3 Cl 1.483837 0.994642 -2.946117 0.000019 -0.000042 0.000149
4 Cl 1.526016 -0.701011 2.324286 0.000552 -0.000181 0.000271
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 1035.4 date: Tue Feb 7 15:23:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1035.4
Time prior to 1st pass: 1035.4
Total DFT energy = -1357.286850470165
One electron energy = -2380.780825472078
Coulomb energy = 862.504107951707
Exchange-Corr. energy = -88.071397196046
Nuclear repulsion energy = 249.061264246253
Numeric. integr. density = 58.000004954179
Total iterative time = 5.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000216 -0.000134 0.000094
2 C -0.359146 1.283791 0.065816 0.000458 -0.000085 0.000111
3 Cl 1.483837 0.994642 -2.946117 -0.000084 0.000035 0.000078
4 Cl 1.506016 -0.701011 2.324286 -0.000578 0.000220 -0.000374
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 1049.0 date: Tue Feb 7 15:24:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1049.1
Time prior to 1st pass: 1049.1
Total DFT energy = -1357.286864076606
One electron energy = -2380.689597447448
Coulomb energy = 862.456372643687
Exchange-Corr. energy = -88.071202501900
Nuclear repulsion energy = 249.017563229055
Numeric. integr. density = 58.000004134552
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000101 -0.000040 -0.000043
2 C -0.359146 1.283791 0.065816 0.000353 -0.000352 0.000262
3 Cl 1.483837 0.994642 -2.946117 -0.000038 -0.000007 0.000124
4 Cl 1.516016 -0.691011 2.324286 -0.000214 0.000352 -0.000334
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 1061.3 date: Tue Feb 7 15:24:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1061.3
Time prior to 1st pass: 1061.3
Total DFT energy = -1357.286863835463
One electron energy = -2380.379504088427
Coulomb energy = 862.303654529759
Exchange-Corr. energy = -88.069826366899
Nuclear repulsion energy = 248.858812090103
Numeric. integr. density = 58.000004241853
Total iterative time = 4.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000058 0.000003 0.000016
2 C -0.359146 1.283791 0.065816 -0.000234 0.000383 -0.000340
3 Cl 1.483837 0.994642 -2.946117 -0.000031 0.000016 0.000012
4 Cl 1.516016 -0.711011 2.324286 0.000199 -0.000342 0.000284
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 1073.1 date: Tue Feb 7 15:24:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1073.2
Time prior to 1st pass: 1073.2
Total DFT energy = -1357.286848690364
One electron energy = -2380.158927033695
Coulomb energy = 862.190338290234
Exchange-Corr. energy = -88.069317072531
Nuclear repulsion energy = 248.751057125627
Numeric. integr. density = 58.000004175050
Total iterative time = 5.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000176 0.000074 0.000031
2 C -0.359146 1.283791 0.065816 -0.000076 0.000061 -0.000437
3 Cl 1.483837 0.994642 -2.946117 -0.000089 0.000163 -0.000199
4 Cl 1.516016 -0.701011 2.334286 0.000289 -0.000297 0.000672
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 1086.9 date: Tue Feb 7 15:24:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1087.0
Time prior to 1st pass: 1087.0
Total DFT energy = -1357.286852351528
One electron energy = -2380.911370102744
Coulomb energy = 862.570292520468
Exchange-Corr. energy = -88.071688521785
Nuclear repulsion energy = 249.125913752533
Numeric. integr. density = 58.000004109677
Total iterative time = 5.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000104 -0.000077 -0.000038
2 C -0.359146 1.283791 0.065816 0.000218 -0.000061 0.000337
3 Cl 1.483837 0.994642 -2.946117 0.000023 -0.000188 0.000384
4 Cl 1.516016 -0.701011 2.314286 -0.000324 0.000327 -0.000719
5 H -2.676048 -2.631095 -1.177787 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 1100.7 date: Tue Feb 7 15:24:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1100.7
Time prior to 1st pass: 1100.7
Total DFT energy = -1357.286863920948
One electron energy = -2380.539232326840
Coulomb energy = 862.381722205746
Exchange-Corr. energy = -88.070070897331
Nuclear repulsion energy = 248.940717097477
Numeric. integr. density = 58.000004492891
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000537 0.000738 0.000231
2 C -0.359146 1.283791 0.065816 0.000060 -0.000203 -0.000113
3 Cl 1.483837 0.994642 -2.946117 0.000004 0.000020 0.000040
4 Cl 1.516016 -0.701011 2.324286 0.000033 0.000000 0.000011
5 H -2.666048 -2.631095 -1.177787 0.000441 -0.000556 -0.000169
atom: 5 xyz: 1(-) wall time: 1112.8 date: Tue Feb 7 15:25:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1112.9
Time prior to 1st pass: 1112.9
Total DFT energy = -1357.286864026117
One electron energy = -2380.530394745616
Coulomb energy = 862.378600878066
Exchange-Corr. energy = -88.070955206805
Nuclear repulsion energy = 248.935885048239
Numeric. integr. density = 58.000003857453
Total iterative time = 4.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000493 -0.000773 -0.000259
2 C -0.359146 1.283791 0.065816 0.000051 0.000237 0.000028
3 Cl 1.483837 0.994642 -2.946117 -0.000072 -0.000013 0.000097
4 Cl 1.516016 -0.701011 2.324286 -0.000044 0.000007 -0.000053
5 H -2.686048 -2.631095 -1.177787 -0.000428 0.000541 0.000188
atom: 5 xyz: 2(+) wall time: 1125.7 date: Tue Feb 7 15:25:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1125.8
Time prior to 1st pass: 1125.8
Total DFT energy = -1357.286855432718
One electron energy = -2380.594588950762
Coulomb energy = 862.411981744867
Exchange-Corr. energy = -88.072179456052
Nuclear repulsion energy = 248.967931229228
Numeric. integr. density = 58.000003445456
Total iterative time = 5.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000646 -0.002040 -0.000633
2 C -0.359146 1.283791 0.065816 -0.000052 -0.000208 -0.000109
3 Cl 1.483837 0.994642 -2.946117 -0.000025 0.000035 0.000097
4 Cl 1.516016 -0.701011 2.324286 -0.000018 0.000062 -0.000038
5 H -2.676048 -2.621095 -1.177787 -0.000551 0.002151 0.000682
atom: 5 xyz: 2(-) wall time: 1139.4 date: Tue Feb 7 15:25:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1139.4
Time prior to 1st pass: 1139.4
Total DFT energy = -1357.286855567090
One electron energy = -2380.475336671347
Coulomb energy = 862.348450585736
Exchange-Corr. energy = -88.068857128944
Nuclear repulsion energy = 248.908887647465
Numeric. integr. density = 58.000004775164
Total iterative time = 5.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000670 0.001955 0.000582
2 C -0.359146 1.283791 0.065816 0.000164 0.000243 0.000024
3 Cl 1.483837 0.994642 -2.946117 -0.000042 -0.000029 0.000039
4 Cl 1.516016 -0.701011 2.324286 0.000007 -0.000055 -0.000004
5 H -2.676048 -2.641095 -1.177787 0.000541 -0.002115 -0.000642
atom: 5 xyz: 3(+) wall time: 1152.9 date: Tue Feb 7 15:25:48 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1153.0
Time prior to 1st pass: 1153.0
Total DFT energy = -1357.286864353862
One electron energy = -2380.554207142517
Coulomb energy = 862.390630673048
Exchange-Corr. energy = -88.071050505988
Nuclear repulsion energy = 248.947762621594
Numeric. integr. density = 58.000003926817
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 0.000184 -0.000628 -0.000328
2 C -0.359146 1.283791 0.065816 0.000025 -0.000048 -0.000085
3 Cl 1.483837 0.994642 -2.946117 -0.000065 0.000024 0.000108
4 Cl 1.516016 -0.701011 2.324286 0.000028 -0.000006 -0.000003
5 H -2.676048 -2.631095 -1.167787 -0.000173 0.000658 0.000307
atom: 5 xyz: 3(-) wall time: 1165.2 date: Tue Feb 7 15:26:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Caching 1-el integrals
Time after variat. SCF: 1165.3
Time prior to 1st pass: 1165.3
Total DFT energy = -1357.286864500894
One electron energy = -2380.515382530582
Coulomb energy = 862.369664862192
Exchange-Corr. energy = -88.069974847408
Nuclear repulsion energy = 248.928828014904
Numeric. integr. density = 58.000004372566
Total iterative time = 4.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -3.328867 -0.273166 -0.416658 -0.000227 0.000593 0.000304
2 C -0.359146 1.283791 0.065816 0.000087 0.000082 -0.000000
3 Cl 1.483837 0.994642 -2.946117 -0.000003 -0.000017 0.000029
4 Cl 1.516016 -0.701011 2.324286 -0.000039 0.000014 -0.000039
5 H -2.676048 -2.631095 -1.187787 0.000181 -0.000672 -0.000294
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.2034 -0.0490 -0.0159 -0.1001 0.0105 0.0014 -0.0255 -0.0170
2 -0.0490 0.2357 0.0660 -0.0443 -0.0329 -0.0041 0.0046 0.0012
3 -0.0159 0.0660 0.0577 -0.0138 -0.0033 -0.0247 0.0171 0.0004
4 -0.1001 -0.0443 -0.0138 0.1795 0.0076 0.0026 -0.0389 0.0167
5 0.0105 -0.0329 -0.0033 0.0076 0.1063 -0.0017 -0.0036 -0.0188
6 0.0014 -0.0041 -0.0247 0.0026 -0.0017 0.1156 0.0192 -0.0171
7 -0.0255 0.0046 0.0171 -0.0389 -0.0036 0.0192 0.0557 0.0026
8 -0.0170 0.0012 0.0004 0.0167 -0.0188 -0.0171 0.0026 0.0154
9 0.0061 -0.0096 -0.0008 0.0295 0.0084 -0.0559 -0.0370 -0.0071
10 -0.0258 0.0137 -0.0111 -0.0394 0.0082 -0.0176 0.0051 -0.0038
11 -0.0079 -0.0022 -0.0030 0.0294 -0.0368 0.0301 -0.0004 -0.0012
12 -0.0140 0.0076 0.0034 -0.0147 0.0061 -0.0387 -0.0056 0.0176
13 -0.0515 0.0756 0.0245 0.0004 -0.0220 -0.0071 0.0038 0.0016
14 0.0658 -0.1998 -0.0608 -0.0108 -0.0226 -0.0066 0.0008 0.0032
15 0.0206 -0.0610 -0.0316 -0.0031 -0.0065 -0.0042 -0.0031 0.0020
9 10 11 12 13 14 15
1 0.0061 -0.0258 -0.0079 -0.0140 -0.0515 0.0658 0.0206
2 -0.0096 0.0137 -0.0022 0.0076 0.0756 -0.1998 -0.0610
3 -0.0008 -0.0111 -0.0030 0.0034 0.0245 -0.0608 -0.0316
4 0.0295 -0.0394 0.0294 -0.0147 0.0004 -0.0108 -0.0031
5 0.0084 0.0082 -0.0368 0.0061 -0.0220 -0.0226 -0.0065
6 -0.0559 -0.0176 0.0301 -0.0387 -0.0071 -0.0066 -0.0042
7 -0.0370 0.0051 -0.0004 -0.0056 0.0038 0.0008 -0.0031
8 -0.0071 -0.0038 -0.0012 0.0176 0.0016 0.0032 0.0020
9 0.0874 0.0036 0.0056 -0.0292 -0.0028 0.0029 0.0040
10 0.0036 0.0565 -0.0203 0.0315 0.0038 -0.0013 0.0033
11 0.0056 -0.0203 0.0347 -0.0310 -0.0003 0.0059 -0.0010
12 -0.0292 0.0315 -0.0310 0.0696 0.0032 -0.0017 0.0018
13 -0.0028 0.0038 -0.0003 0.0032 0.0435 -0.0547 -0.0178
14 0.0029 -0.0013 0.0059 -0.0017 -0.0547 0.2133 0.0663
15 0.0040 0.0033 -0.0010 0.0018 -0.0178 0.0663 0.0300
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.3684 [ -1.7697]
d_dipole_x/ = -0.2314 [ -1.1117]
d_dipole_x/ = -0.0723 [ -0.3471]
d_dipole_x/ = 0.8303 [ 3.9880]
d_dipole_x/ = -0.0592 [ -0.2843]
d_dipole_x/ = -0.0222 [ -0.1065]
d_dipole_x/ = -0.6718 [ -3.2266]
d_dipole_x/ = 0.0805 [ 0.3868]
d_dipole_x/ = 0.5401 [ 2.5944]
d_dipole_x/ = -0.6830 [ -3.2805]
d_dipole_x/ = 0.3748 [ 1.8002]
d_dipole_x/ = -0.3921 [ -1.8834]
d_dipole_x/ = -0.1121 [ -0.5384]
d_dipole_x/ = -0.1812 [ -0.8706]
d_dipole_x/ = -0.0529 [ -0.2543]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0549 [ -0.2636]
d_dipole_y/ = 0.0427 [ 0.2051]
d_dipole_y/ = 0.0856 [ 0.4113]
d_dipole_y/ = 0.0972 [ 0.4667]
d_dipole_y/ = -0.1855 [ -0.8908]
d_dipole_y/ = -0.3696 [ -1.7754]
d_dipole_y/ = -0.1882 [ -0.9042]
d_dipole_y/ = -0.2058 [ -0.9886]
d_dipole_y/ = 0.2657 [ 1.2764]
d_dipole_y/ = 0.0906 [ 0.4353]
d_dipole_y/ = -0.4098 [ -1.9683]
d_dipole_y/ = 0.1507 [ 0.7237]
d_dipole_y/ = 0.0668 [ 0.3210]
d_dipole_y/ = -0.2459 [ -1.1809]
d_dipole_y/ = -0.0980 [ -0.4708]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0173 [ -0.0829]
d_dipole_z/ = 0.1239 [ 0.5953]
d_dipole_z/ = -0.3317 [ -1.5932]
d_dipole_z/ = 0.0328 [ 0.1578]
d_dipole_z/ = -0.4074 [ -1.9568]
d_dipole_z/ = 0.9840 [ 4.7262]
d_dipole_z/ = 0.4167 [ 2.0014]
d_dipole_z/ = -0.0555 [ -0.2668]
d_dipole_z/ = -0.9701 [ -4.6597]
d_dipole_z/ = -0.4514 [ -2.1681]
d_dipole_z/ = 0.4435 [ 2.1302]
d_dipole_z/ = -0.8041 [ -3.8625]
d_dipole_z/ = 0.0231 [ 0.1108]
d_dipole_z/ = -0.1257 [ -0.6040]
d_dipole_z/ = 0.1225 [ 0.5886]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170959.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170959.fd_ddipole
Deleting state for dft with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170959.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
--------------------------------------------------------------------------
S 1 -3.3288666D+00 -2.7316646D-01 -4.1665767D-01 3.1972070D+01
C 2 -3.5914601D-01 1.2837906D+00 6.5815990D-02 1.2000000D+01
Cl 3 1.4838369D+00 9.9464197D-01 -2.9461168D+00 3.4968850D+01
Cl 4 1.5160164D+00 -7.0101146D-01 2.3242859D+00 3.4968850D+01
H 5 -2.6760476D+00 -2.6310946D+00 -1.1777868D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 6.36159D+00
2 -1.53166D+00 7.37288D+00
3 -4.97776D-01 2.06505D+00 1.80601D+00
4 -5.10930D+00 -2.26172D+00 -7.02288D-01 1.49577D+01
5 5.35184D-01 -1.68148D+00 -1.68669D-01 6.36465D-01 8.85825D+00
6 6.97860D-02 -2.09649D-01 -1.26165D+00 2.17794D-01 -1.38465D-01 9.63460D+00
7 -7.62110D-01 1.37240D-01 5.12724D-01 -1.90043D+00 -1.76375D-01 9.38197D-01 1.59313D+00
8 -5.08984D-01 3.44496D-02 1.11653D-02 8.17053D-01 -9.19912D-01 -8.34823D-01 7.48315D-02 4.39274D-01
9 1.82441D-01 -2.88374D-01 -2.51454D-02 1.44001D+00 4.12092D-01 -2.72797D+00 -1.05869D+00 -2.02042D-01 2.50061D+00
10 -7.70427D-01 4.11175D-01 -3.32251D-01 -1.92425D+00 4.02586D-01 -8.59847D-01 1.46415D-01 -1.09822D-01 1.01612D-01 1.61589D+00
11 -2.37306D-01 -6.57152D-02 -8.94111D-02 1.43487D+00 -1.79501D+00 1.46953D+00 -1.00873D-02 -3.29619D-02 1.60450D-01 -5.81414D-01
12 -4.18634D-01 2.26028D-01 1.02400D-01 -7.16250D-01 2.98105D-01 -1.88844D+00 -1.60249D-01 5.02379D-01 -8.33695D-01 8.99738D-01
13 -9.07565D+00 1.33134D+01 4.31824D+00 1.28824D-01 -6.32940D+00 -2.03833D+00 6.34512D-01 2.73699D-01 -4.73258D-01 6.46946D-01
14 1.15925D+01 -3.51928D+01 -1.07058D+01 -3.09705D+00 -6.49071D+00 -1.90273D+00 1.41521D-01 5.38482D-01 4.89098D-01 -2.12776D-01
15 3.62358D+00 -1.07518D+01 -5.56871D+00 -8.91571D-01 -1.86563D+00 -1.21192D+00 -5.27211D-01 3.43005D-01 6.70969D-01 5.63899D-01
11 12 13 14 15
----- ----- ----- ----- -----
11 9.93334D-01
12 -8.87653D-01 1.98934D+00
13 -5.67245D-02 5.40416D-01 4.31248D+01
14 9.87165D-01 -2.84983D-01 -5.43053D+01 2.11630D+02
15 -1.70460D-01 3.05999D-01 -1.76166D+01 6.58209D+01 2.97923D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -60.66 -29.23 -22.13 25.48 30.49 79.53
1 -0.00009 -0.04403 0.02325 0.03439 -0.07215 -0.00209
2 -0.03268 0.07526 -0.11250 -0.04820 -0.07512 0.01569
3 0.04401 -0.04287 -0.02991 -0.07495 -0.00799 -0.11724
4 -0.02173 -0.01266 0.00720 -0.00996 -0.10148 -0.00981
5 0.03282 0.03104 -0.07838 0.03281 -0.02515 -0.00006
6 -0.02128 -0.07860 -0.04954 -0.03489 0.01374 -0.02601
7 -0.06337 -0.03568 0.00661 0.04971 -0.07219 0.01852
8 0.08685 -0.07494 -0.07267 0.01141 0.00964 0.08449
9 -0.05789 -0.07492 -0.04968 0.00603 0.02661 -0.00379
10 0.05147 -0.03541 0.03342 -0.00066 -0.08860 -0.02560
11 0.05384 0.04503 -0.04221 0.11961 0.00450 -0.06209
12 -0.06748 -0.03631 -0.04045 0.04518 0.02779 -0.05185
13 0.03320 -0.08530 0.04374 0.10530 -0.02958 0.00811
14 -0.02775 0.06177 -0.11015 -0.03359 -0.06526 0.03458
15 0.05785 -0.03552 -0.02051 -0.05787 -0.00234 -0.16713
7 8 9 10 11 12
Frequency 212.03 247.85 325.09 426.80 487.52 558.79
1 -0.00057 0.08212 -0.08633 -0.05658 0.00444 -0.00126
2 0.01890 0.00107 0.00625 -0.03181 -0.01443 0.00138
3 -0.06672 -0.00005 0.00420 -0.00641 0.04905 -0.00676
4 -0.00072 0.05806 -0.01253 -0.03622 0.00621 -0.00108
5 -0.01794 0.02150 -0.09863 0.21920 0.01311 -0.07341
6 0.05045 0.00716 -0.03289 0.06309 -0.07513 0.24052
7 -0.09631 -0.04790 0.04610 0.02828 0.00583 0.02074
8 -0.01986 0.02251 0.03842 -0.01663 0.00065 -0.00781
9 0.03548 -0.08677 -0.06588 -0.03159 0.00750 -0.04470
10 0.09489 -0.04852 0.04531 0.02895 -0.01117 -0.02030
11 -0.00221 -0.03328 -0.00815 -0.03670 0.00013 0.03121
12 0.04238 0.08245 0.07481 0.01782 0.00090 -0.03161
13 -0.00049 0.13165 -0.27863 0.23670 -0.00866 0.00504
14 0.06738 0.01559 -0.04001 0.08207 0.27794 0.08200
15 -0.21646 0.00563 -0.03029 -0.02444 -0.86840 -0.24860
13 14 15
Frequency 693.60 920.84 2603.62
1 -0.06100 0.03410 -0.01007
2 -0.03053 -0.01940 0.02737
3 -0.01007 -0.00639 0.00886
4 0.25928 0.00575 0.00357
5 0.01605 0.09505 0.00516
6 0.00666 0.03102 0.00167
7 -0.01621 -0.00404 0.00018
8 0.00755 -0.00477 -0.00032
9 0.01492 0.00122 -0.00054
10 -0.01638 -0.00412 0.00018
11 0.01402 -0.00322 -0.00057
12 -0.00797 -0.00377 0.00024
13 -0.00395 -0.86517 0.26513
14 -0.00385 -0.25420 -0.89845
15 0.01306 -0.08181 -0.29108
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -60.661 || 0.062 -0.209 0.180
2 -29.233 || 0.117 -0.088 0.226
3 -22.127 || 0.060 -0.344 -0.216
4 25.480 || -0.047 -0.173 0.005
5 30.490 || -0.440 -0.082 0.070
6 79.526 || -0.032 -0.006 -0.109
7 212.028 || 0.003 -0.153 0.504
8 247.846 || -0.126 0.009 0.022
9 325.085 || 0.291 -0.064 0.000
10 426.798 || -0.643 -0.280 -0.180
11 487.515 || -0.040 -0.218 1.149
12 558.794 || 0.020 0.504 -1.581
13 693.605 || 1.364 0.083 0.046
14 920.835 || -0.693 0.080 0.029
15 2603.625 || -0.706 -1.290 -0.402
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -60.661 || 0.003465 0.080 3.378 1.166
2 -29.233 || 0.003129 0.072 3.051 1.053
3 -22.127 || 0.007319 0.169 7.135 2.463
4 25.480 || 0.001388 0.032 1.353 0.467
5 30.490 || 0.008909 0.206 8.685 2.998
6 79.526 || 0.000562 0.013 0.548 0.189
7 212.028 || 0.012029 0.278 11.727 4.048
8 247.846 || 0.000708 0.016 0.690 0.238
9 325.085 || 0.003838 0.089 3.741 1.292
10 426.798 || 0.022688 0.523 22.118 7.635
11 487.515 || 0.059380 1.370 57.886 19.982
12 558.794 || 0.119371 2.754 116.369 40.170
13 693.605 || 0.081059 1.870 79.020 27.277
14 920.835 || 0.021138 0.488 20.606 7.113
15 2603.625 || 0.100765 2.325 98.231 33.909
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.9211D-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 6.35785D+00
2 -1.54030D+00 7.39404D+00
3 -4.86344D-01 2.03915D+00 1.83327D+00
4 -5.11557D+00 -2.24642D+00 -7.34728D-01 1.48848D+01
5 4.96998D-01 -1.70380D+00 -2.15283D-01 6.22282D-01 9.04518D+00
6 1.28014D-01 -1.97397D-01 -1.20807D+00 1.93823D-01 -2.18147D-01 9.84021D+00
7 -7.65095D-01 1.10648D-01 5.78739D-01 -1.92009D+00 -2.14113D-01 1.03564D+00 1.46994D+00
8 -5.02137D-01 -5.81482D-03 9.59204D-02 8.06671D-01 -8.74715D-01 -8.40743D-01 3.46327D-02 4.80491D-01
9 2.04325D-01 -2.37509D-01 -1.18689D-01 1.45011D+00 3.70137D-01 -2.69635D+00 -1.00899D+00 -2.23792D-01 2.48919D+00
10 -7.67845D-01 4.25465D-01 -4.18805D-01 -1.94522D+00 4.17105D-01 -9.39439D-01 2.65487D-01 -6.80355D-02 6.32597D-02 1.49459D+00
11 -2.86349D-01 -1.07369D-01 -7.76296D-02 1.49891D+00 -1.69963D+00 1.51361D+00 -1.68914D-02 -2.45996D-02 1.26514D-01 -5.63566D-01
12 -4.20549D-01 2.54199D-01 -2.42260D-02 -7.27650D-01 3.04472D-01 -1.85592D+00 -1.12656D-01 4.90122D-01 -8.48832D-01 8.44271D-01
13 -9.12827D+00 1.32692D+01 4.33247D+00 2.19418D-01 -6.14226D+00 -1.95652D+00 7.12408D-01 2.41472D-01 -5.83837D-01 6.69393D-01
14 1.16052D+01 -3.51003D+01 -1.08502D+01 -3.07543D+00 -6.45104D+00 -2.09893D+00 1.11049D-02 3.65663D-01 6.33552D-01 -1.15246D-01
15 3.57121D+00 -1.09025D+01 -5.31529D+00 -7.86150D-01 -2.00844D+00 -3.35718D-01 -2.26293D-01 7.92026D-01 3.10142D-01 2.54768D-01
11 12 13 14 15
----- ----- ----- ----- -----
11 9.50618D-01
12 -8.80067D-01 1.99295D+00
13 -1.40203D-01 5.70006D-01 4.25174D+01
14 1.01487D+00 -1.85420D-01 -5.41392D+01 2.11827D+02
15 -3.46906D-01 -1.98870D-01 -1.75695D+01 6.57155D+01 3.04408D+01
center of mass
--------------
x = -0.07427997 y = 0.12433282 z = -0.30859794
moments of inertia (a.u.)
------------------
567.627695669534 -46.144923766274 -14.953664668243
-46.144923766274 1008.272117118535 147.261590480428
-14.953664668243 147.261590480428 598.930314550443
Rotational Constants
--------------------
A= 0.109166 cm-1 ( 0.157061 K)
B= 0.106955 cm-1 ( 0.153881 K)
C= 0.056765 cm-1 ( 0.081670 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 9.289 kcal/mol ( 0.014803 au)
Thermal correction to Energy = 12.481 kcal/mol ( 0.019890 au)
Thermal correction to Enthalpy = 13.073 kcal/mol ( 0.020834 au)
Total Entropy = 74.822 cal/mol-K
- Translational = 40.114 cal/mol-K (mol. weight = 114.9176)
- Rotational = 27.277 cal/mol-K (symmetry # = 1)
- Vibrational = 7.430 cal/mol-K
Cv (constant volume heat capacity) = 16.241 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 10.282 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 -0.03323 0.05271 0.00835 0.00635 -0.06769 -0.02084
2 0.16087 0.01840 0.00257 0.00660 -0.02700 -0.00742
3 0.01556 -0.10746 -0.01229 -0.00535 -0.06484 -0.05950
4 0.02266 0.04843 -0.01698 -0.01960 -0.08661 -0.01901
5 0.05815 0.00512 0.03573 0.06559 -0.00998 -0.00324
6 0.00307 -0.03822 0.03660 -0.03600 -0.00334 -0.08424
7 -0.00221 0.11543 -0.01173 -0.00163 -0.02458 -0.04431
8 -0.00085 0.00103 0.15912 0.00858 0.00491 0.00067
9 -0.00648 0.00317 0.02797 -0.01953 0.03319 -0.10010
10 -0.03433 -0.01121 0.01478 0.00054 -0.12004 0.00321
11 -0.00952 -0.00573 -0.00399 0.15808 -0.00179 -0.00138
12 -0.00908 0.00177 -0.02467 0.02855 0.03162 -0.10105
13 -0.11801 0.05989 0.04672 0.04578 -0.03844 -0.02387
14 0.13954 0.01657 0.03678 -0.00495 -0.02212 -0.00616
15 0.00894 -0.09564 -0.08537 0.06425 -0.05485 -0.06601
7 8 9 10 11 12
P.Frequency 225.12 247.80 323.10 431.22 504.36 558.59
1 0.00200 0.08194 -0.08687 -0.05425 -0.00420 0.00094
2 0.03184 -0.00014 0.00343 -0.03186 0.00913 -0.00506
3 -0.09920 0.00339 0.00237 -0.00612 -0.03380 0.01702
4 0.00237 0.05731 -0.01310 -0.03612 -0.01048 0.00230
5 -0.01346 0.02106 -0.09547 0.22099 0.02224 0.07572
6 0.04660 0.00548 -0.03050 0.06666 -0.01468 -0.25172
7 -0.08256 -0.04680 0.04566 0.02801 -0.00603 -0.01890
8 -0.02513 0.02375 0.03798 -0.01735 0.01050 0.00715
9 0.03301 -0.08697 -0.06644 -0.03271 0.00465 0.04329
10 0.07975 -0.05156 0.04628 0.02705 0.01296 0.01737
11 -0.00087 -0.03129 -0.00717 -0.03203 -0.01811 -0.02930
12 0.04630 0.08186 0.07570 0.01704 0.00496 0.03008
13 0.00570 0.13105 -0.27803 0.24083 0.01778 -0.00413
14 0.05251 0.01548 -0.04098 0.09273 -0.29029 0.02750
15 -0.15983 0.00473 -0.03344 -0.05588 0.91354 -0.08846
13 14 15
P.Frequency 692.96 914.13 2603.74
1 -0.06078 0.03528 -0.01007
2 -0.03063 -0.01975 0.02733
3 -0.01065 -0.00656 0.00890
4 0.25890 0.00387 0.00354
5 0.01788 0.09533 0.00524
6 0.00653 0.03035 0.00161
7 -0.01645 -0.00444 0.00021
8 0.00757 -0.00460 -0.00031
9 0.01490 0.00173 -0.00058
10 -0.01658 -0.00426 0.00018
11 0.01459 -0.00274 -0.00057
12 -0.00818 -0.00384 0.00029
13 -0.00845 -0.86368 0.26370
14 -0.01008 -0.25372 -0.89878
15 0.02705 -0.07996 -0.29141
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.010 -0.214 0.001
2 -0.000 || -0.244 -0.017 0.156
3 0.000 || 0.032 -0.214 -0.088
4 0.000 || 0.041 -0.338 0.067
5 0.000 || -0.382 -0.034 0.011
6 0.000 || -0.096 0.004 -0.417
7 225.118 || 0.012 -0.122 0.367
8 247.805 || -0.116 0.006 0.024
9 323.097 || 0.291 -0.058 -0.003
10 431.222 || -0.637 -0.295 -0.170
11 504.356 || -0.076 -0.045 0.538
12 558.594 || -0.023 -0.546 1.895
13 692.956 || 1.369 0.080 0.056
14 914.125 || -0.686 0.082 0.034
15 2603.741 || -0.707 -1.290 -0.402
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001981 0.046 1.932 0.667
2 -0.000 || 0.003648 0.084 3.556 1.228
3 0.000 || 0.002370 0.055 2.311 0.798
4 0.000 || 0.005219 0.120 5.088 1.756
5 0.000 || 0.006391 0.147 6.230 2.151
6 0.000 || 0.007953 0.183 7.753 2.676
7 225.118 || 0.006504 0.150 6.341 2.189
8 247.805 || 0.000610 0.014 0.595 0.205
9 323.097 || 0.003821 0.088 3.725 1.286
10 431.222 || 0.022618 0.522 22.049 7.611
11 504.356 || 0.012870 0.297 12.546 4.331
12 558.594 || 0.168536 3.888 164.297 56.715
13 692.956 || 0.081668 1.884 79.614 27.483
14 914.125 || 0.020758 0.479 20.236 6.985
15 2603.741 || 0.100799 2.326 98.263 33.920
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 390.3s wall: 390.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
S 6-311++G(2d,2p) 15 35 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.32886660 -0.27316646 -0.41665767 2.023
2 -0.35914601 1.28379063 0.06581599 2.096
3 1.48383691 0.99464197 -2.94611685 1.750
4 1.51601640 -0.70101146 2.32428589 1.750
5 -2.67604760 -2.63109462 -1.17778681 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 81, 0 ) 0
2 ( 56, 0 ) 0
3 ( 88, 0 ) 0
4 ( 90, 0 ) 0
5 ( 56, 0 ) 0
number of -cosmo- surface points = 371
molecular surface = 106.318 angstrom**2
molecular volume = 65.842 angstrom**3
G(cav/disp) = 1.392 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 16.000 2.023
2 6.000 2.096
3 17.000 1.750
4 17.000 1.750
5 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 142
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
S 1.00 88 12.0 590
C 0.70 49 12.0 434
Cl 1.00 88 13.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 358
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=m06-2x formula=C1Cl2H1S1 charge=-1 mult=1
Time after variat. SCF: 1177.4
Time prior to 1st pass: 1177.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251980
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1357.2868661346 -1.61D+03 5.06D-08 8.37D-12 1178.8
d= 0,ls=0.0,diis 2 -1357.2868661347 -6.16D-11 2.34D-08 1.21D-11 1180.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250468
Stack Space remaining (MW): 62.26 62258284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1357.3691958534 -8.23D-02 4.87D-03 6.89D-03 1181.7
d= 0,ls=0.0,diis 2 -1357.3717289321 -2.53D-03 1.29D-03 4.62D-03 1183.2
d= 0,ls=0.0,diis 3 -1357.3723452899 -6.16D-04 1.07D-03 5.34D-04 1184.8
d= 0,ls=0.0,diis 4 -1357.3724482474 -1.03D-04 2.73D-04 9.52D-05 1186.3
d= 0,ls=0.0,diis 5 -1357.3724629024 -1.47D-05 1.33D-04 3.45D-06 1187.8
d= 0,ls=0.0,diis 6 -1357.3724643093 -1.41D-06 2.60D-05 2.51D-07 1189.3
d= 0,ls=0.0,diis 7 -1357.3724644110 -1.02D-07 4.96D-06 5.07D-08 1190.8
Total DFT energy = -1357.372464411001
One electron energy = -2392.271558265713
Coulomb energy = 863.116317396555
Exchange-Corr. energy = -88.100518699415
Nuclear repulsion energy = 248.938335276227
COSMO energy = 10.944959881345
Numeric. integr. density = 58.000004146565
Total iterative time = 13.4s
COSMO solvation results
-----------------------
gas phase energy = -1357.286866134653
sol phase energy = -1357.372464411001
(electrostatic) solvation energy = 0.085598276348 ( 53.71 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.026605D+02
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.654128 3 Cl s 63 0.411413 3 Cl s
Vector 2 Occ=2.000000D+00 E=-1.026605D+02
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.654128 4 Cl s 98 0.411413 4 Cl s
Vector 3 Occ=2.000000D+00 E=-8.989649D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654397 1 S s 1 0.410780 1 S s
Vector 4 Occ=2.000000D+00 E=-1.062665D+01
MO Center= -1.9D-01, 6.8D-01, 3.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.564193 2 C s 37 0.464322 2 C s
49 0.029179 2 C s
Vector 5 Occ=2.000000D+00 E=-9.802858D+00
MO Center= 7.8D-01, 5.2D-01, -1.5D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.614818 3 Cl s 65 0.495278 3 Cl s
64 -0.326609 3 Cl s 63 -0.121726 3 Cl s
67 0.050187 3 Cl s 101 -0.039856 4 Cl s
100 -0.032107 4 Cl s
Vector 6 Occ=2.000000D+00 E=-9.802799D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.614819 4 Cl s 100 0.495278 4 Cl s
99 -0.326609 4 Cl s 98 -0.121726 4 Cl s
102 0.050212 4 Cl s 66 0.039858 3 Cl s
65 0.032108 3 Cl s
Vector 7 Occ=2.000000D+00 E=-8.262384D+00
MO Center= -1.8D+00, -1.5D-01, -2.2D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598046 1 S s 3 0.515930 1 S s
2 -0.320405 1 S s 1 -0.119720 1 S s
5 0.046421 1 S s 49 0.037257 2 C s
Vector 8 Occ=2.000000D+00 E=-7.527101D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.060396 3 Cl pz 69 -0.632787 3 Cl px
74 0.287447 3 Cl pz 72 -0.171534 3 Cl px
70 0.090499 3 Cl py 77 0.039581 3 Cl pz
Vector 9 Occ=2.000000D+00 E=-7.527044D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.801761 4 Cl pz 105 -0.689584 4 Cl py
104 0.643974 4 Cl px 109 0.217339 4 Cl pz
108 -0.186926 4 Cl py 107 0.174566 4 Cl px
112 0.029916 4 Cl pz 111 -0.025757 4 Cl py
Vector 10 Occ=2.000000D+00 E=-7.521771D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.931793 3 Cl px 71 0.603036 3 Cl pz
70 -0.550632 3 Cl py 72 0.252483 3 Cl px
74 0.163402 3 Cl pz 73 -0.149201 3 Cl py
75 0.033705 3 Cl px
Vector 11 Occ=2.000000D+00 E=-7.521717D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.923202 4 Cl px 106 -0.821110 4 Cl pz
107 0.250155 4 Cl px 109 -0.222492 4 Cl pz
105 -0.092540 4 Cl py 110 0.033395 4 Cl px
112 -0.029706 4 Cl pz 108 -0.025074 4 Cl py
Vector 12 Occ=2.000000D+00 E=-7.521577D+00
MO Center= 7.9D-01, 5.3D-01, -1.6D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.106190 3 Cl py 69 0.515657 3 Cl px
73 0.299734 3 Cl py 71 0.213297 3 Cl pz
72 0.139726 3 Cl px 74 0.057792 3 Cl pz
76 0.040001 3 Cl py
Vector 13 Occ=2.000000D+00 E=-7.521514D+00
MO Center= 8.0D-01, -3.7D-01, 1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.024856 4 Cl py 104 0.517244 4 Cl px
106 0.466031 4 Cl pz 108 0.277694 4 Cl py
107 0.140156 4 Cl px 109 0.126278 4 Cl pz
111 0.037068 4 Cl py
Vector 14 Occ=2.000000D+00 E=-6.183937D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.621962 1 S py 8 0.332648 1 S py
10 0.275644 1 S px 12 0.198257 1 S pz
7 0.147459 1 S px 9 0.106035 1 S pz
14 0.049275 1 S py
Vector 15 Occ=2.000000D+00 E=-6.181105D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.652862 1 S px 7 0.349479 1 S px
11 -0.261393 1 S py 8 -0.139892 1 S py
12 -0.088177 1 S pz 13 0.050832 1 S px
9 -0.047191 1 S pz
Vector 16 Occ=2.000000D+00 E=-6.177968D+00
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674982 1 S pz 9 0.361618 1 S pz
11 -0.217047 1 S py 8 -0.116282 1 S py
15 0.050604 1 S pz
Vector 17 Occ=2.000000D+00 E=-9.637286D-01
MO Center= 3.5D-01, 1.7D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.345932 3 Cl s 102 0.345405 4 Cl s
68 0.320483 3 Cl s 103 0.319991 4 Cl s
49 -0.283048 2 C s 66 -0.235917 3 Cl s
101 -0.235559 4 Cl s 41 0.234369 2 C s
5 0.161917 1 S s 22 0.126394 1 S s
Vector 18 Occ=2.000000D+00 E=-8.943397D-01
MO Center= 7.1D-01, 1.2D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.439439 3 Cl s 102 -0.439808 4 Cl s
68 0.404549 3 Cl s 103 -0.404859 4 Cl s
66 -0.295134 3 Cl s 101 0.295384 4 Cl s
65 -0.146866 3 Cl s 100 0.146990 4 Cl s
64 0.074589 3 Cl s 99 -0.074652 4 Cl s
Vector 19 Occ=2.000000D+00 E=-8.299499D-01
MO Center= -1.0D+00, -1.2D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.541317 1 S s 6 0.348041 1 S s
4 -0.311403 1 S s 67 -0.198495 3 Cl s
102 -0.198698 4 Cl s 68 -0.191261 3 Cl s
103 -0.191517 4 Cl s 3 -0.168629 1 S s
66 0.132252 3 Cl s 101 0.132394 4 Cl s
Vector 20 Occ=2.000000D+00 E=-6.394096D-01
MO Center= -3.1D-01, -3.9D-03, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.363432 2 C s 45 0.338273 2 C s
5 -0.242656 1 S s 68 -0.199424 3 Cl s
103 -0.199235 4 Cl s 6 -0.197228 1 S s
49 -0.178275 2 C s 67 -0.174678 3 Cl s
102 -0.174592 4 Cl s 80 0.137735 3 Cl pz
Vector 21 Occ=2.000000D+00 E=-5.004712D-01
MO Center= -6.1D-01, -8.6D-02, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.294115 1 S py 80 -0.188727 3 Cl pz
115 0.178759 4 Cl pz 42 -0.175713 2 C px
134 -0.166973 5 H s 14 0.158247 1 S py
49 -0.138605 2 C s 46 -0.131805 2 C px
71 0.123018 3 Cl pz 106 -0.116659 4 Cl pz
Vector 22 Occ=2.000000D+00 E=-4.733369D-01
MO Center= 4.0D-01, 1.8D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.236490 4 Cl px 78 0.234791 3 Cl px
44 0.202491 2 C pz 80 -0.188042 3 Cl pz
48 0.164637 2 C pz 114 0.157355 4 Cl py
104 0.151153 4 Cl px 69 -0.150000 3 Cl px
18 0.132932 1 S pz 68 0.126935 3 Cl s
Vector 23 Occ=2.000000D+00 E=-4.455809D-01
MO Center= -1.6D-01, 1.5D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.272240 2 C s 16 0.239368 1 S px
114 -0.235806 4 Cl py 6 -0.215366 1 S s
79 -0.215939 3 Cl py 22 -0.165885 1 S s
5 -0.152069 1 S s 105 0.148050 4 Cl py
117 -0.145881 4 Cl py 70 0.134922 3 Cl py
Vector 24 Occ=2.000000D+00 E=-4.144887D-01
MO Center= 2.2D-01, 3.0D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.241689 3 Cl py 115 0.241653 4 Cl pz
78 -0.190758 3 Cl px 113 -0.188957 4 Cl px
6 -0.171501 1 S s 17 -0.169099 1 S py
118 0.162764 4 Cl pz 82 0.161885 3 Cl py
106 -0.152177 4 Cl pz 70 -0.150005 3 Cl py
Vector 25 Occ=2.000000D+00 E=-3.863303D-01
MO Center= 6.0D-01, 4.9D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.345277 4 Cl py 79 -0.310205 3 Cl py
117 0.241844 4 Cl py 82 -0.224478 3 Cl py
105 -0.211097 4 Cl py 70 0.190767 3 Cl py
78 -0.160824 3 Cl px 113 0.159490 4 Cl px
111 0.158468 4 Cl py 80 -0.157517 3 Cl pz
Vector 26 Occ=2.000000D+00 E=-3.593009D-01
MO Center= -3.6D-01, 3.8D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.330453 1 S px 113 0.287779 4 Cl px
78 0.283874 3 Cl px 116 0.209205 4 Cl px
81 0.206144 3 Cl px 6 -0.196755 1 S s
104 -0.177059 4 Cl px 69 -0.174654 3 Cl px
13 0.171180 1 S px 19 0.153493 1 S px
Vector 27 Occ=2.000000D+00 E=-3.573566D-01
MO Center= 7.2D-01, 1.1D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.381103 4 Cl pz 80 0.290537 3 Cl pz
118 0.277551 4 Cl pz 79 -0.243812 3 Cl py
106 -0.231340 4 Cl pz 83 0.205127 3 Cl pz
82 -0.186713 3 Cl py 71 -0.176535 3 Cl pz
112 0.174295 4 Cl pz 78 0.165752 3 Cl px
Vector 28 Occ=2.000000D+00 E=-3.045641D-01
MO Center= -1.3D+00, -1.1D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.511126 1 S pz 21 0.364243 1 S pz
15 0.243710 1 S pz 78 -0.190648 3 Cl px
113 0.191124 4 Cl px 12 -0.168892 1 S pz
17 -0.164195 1 S py 81 -0.150541 3 Cl px
116 0.150733 4 Cl px 20 -0.116531 1 S py
Vector 29 Occ=2.000000D+00 E=-2.611826D-01
MO Center= -4.6D-02, 5.7D-01, -1.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.509907 2 C s 45 0.367727 2 C s
47 0.328013 2 C py 22 -0.287210 1 S s
43 0.267150 2 C py 41 0.232930 2 C s
114 -0.227736 4 Cl py 117 -0.199124 4 Cl py
79 -0.195977 3 Cl py 39 0.184995 2 C py
Vector 30 Occ=0.000000D+00 E= 1.836261D-03
MO Center= -3.7D-01, 2.2D-01, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.983880 2 C s 84 -2.014877 3 Cl s
119 -2.011185 4 Cl s 22 -1.733042 1 S s
51 -1.357469 2 C py 136 -0.822757 5 H s
45 0.665399 2 C s 87 -0.659990 3 Cl pz
23 -0.651901 1 S px 24 -0.584807 1 S py
Vector 31 Occ=0.000000D+00 E= 1.248497D-02
MO Center= -1.6D+00, -1.3D+00, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.671114 5 H s 22 -1.616660 1 S s
49 1.036255 2 C s 23 -0.938405 1 S px
24 0.929302 1 S py 50 0.473213 2 C px
87 -0.434787 3 Cl pz 122 0.376910 4 Cl pz
119 -0.345963 4 Cl s 19 0.342330 1 S px
Vector 32 Occ=0.000000D+00 E= 3.079250D-02
MO Center= 1.8D-01, 2.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.317376 1 S s 49 -4.285004 2 C s
23 2.273733 1 S px 50 2.043230 2 C px
51 1.232614 2 C py 136 -1.095987 5 H s
24 0.777359 1 S py 87 -0.550178 3 Cl pz
122 0.422270 4 Cl pz 120 0.396408 4 Cl px
Vector 33 Occ=0.000000D+00 E= 3.776085D-02
MO Center= 8.5D-01, 2.2D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.477839 3 Cl s 119 -2.473970 4 Cl s
52 2.135475 2 C pz 87 1.306301 3 Cl pz
122 1.021554 4 Cl pz 120 0.873888 4 Cl px
85 -0.860668 3 Cl px 121 -0.801606 4 Cl py
51 -0.686722 2 C py 21 -0.304529 1 S pz
Vector 34 Occ=0.000000D+00 E= 4.228632D-02
MO Center= -1.6D+00, -2.3D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.931868 2 C s 84 -3.301479 3 Cl s
119 -3.301784 4 Cl s 22 -3.269082 1 S s
51 -2.136504 2 C py 136 1.551703 5 H s
87 -0.865816 3 Cl pz 19 -0.840256 1 S px
120 0.782269 4 Cl px 85 0.771553 3 Cl px
Vector 35 Occ=0.000000D+00 E= 5.209825D-02
MO Center= -1.8D+00, -2.8D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.768080 1 S pz 52 -1.007389 2 C pz
21 -0.727877 1 S pz 24 -0.563894 1 S py
84 -0.451333 3 Cl s 119 0.421008 4 Cl s
51 0.308353 2 C py 83 -0.292719 3 Cl pz
86 -0.289473 3 Cl py 118 -0.255699 4 Cl pz
Vector 36 Occ=0.000000D+00 E= 6.793152D-02
MO Center= -4.9D-01, 2.8D-01, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.333630 2 C s 22 -2.864314 1 S s
24 2.443508 1 S py 136 2.188395 5 H s
84 -1.751922 3 Cl s 119 -1.745829 4 Cl s
51 -1.445644 2 C py 50 0.815501 2 C px
25 0.780698 1 S pz 87 -0.715233 3 Cl pz
Vector 37 Occ=0.000000D+00 E= 7.943589D-02
MO Center= 4.4D-01, -1.3D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.531716 2 C s 22 -3.189113 1 S s
51 -1.515457 2 C py 84 -1.299614 3 Cl s
119 -1.299261 4 Cl s 23 -1.286168 1 S px
85 1.047251 3 Cl px 120 1.050159 4 Cl px
24 0.858855 1 S py 50 -0.720949 2 C px
Vector 38 Occ=0.000000D+00 E= 8.821774D-02
MO Center= 2.4D-01, 3.9D-01, -9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.744466 2 C pz 84 1.546461 3 Cl s
119 -1.497294 4 Cl s 121 0.857365 4 Cl py
86 -0.786040 3 Cl py 51 -0.559959 2 C py
117 -0.528193 4 Cl py 82 0.440534 3 Cl py
87 -0.392663 3 Cl pz 83 0.322052 3 Cl pz
Vector 39 Occ=0.000000D+00 E= 9.301948D-02
MO Center= -8.5D-01, 3.8D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.487866 1 S s 136 -3.609238 5 H s
24 -1.425451 1 S py 19 0.927909 1 S px
45 -0.836596 2 C s 50 0.720517 2 C px
87 -0.678816 3 Cl pz 121 -0.587871 4 Cl py
47 0.517170 2 C py 83 0.462910 3 Cl pz
Vector 40 Occ=0.000000D+00 E= 9.920457D-02
MO Center= 3.4D-01, 5.4D-01, -4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.087671 4 Cl pz 52 -0.958316 2 C pz
25 -0.926491 1 S pz 119 0.876307 4 Cl s
86 -0.869593 3 Cl py 84 -0.839059 3 Cl s
21 0.798091 1 S pz 87 0.718973 3 Cl pz
48 -0.693294 2 C pz 83 -0.594820 3 Cl pz
Vector 41 Occ=0.000000D+00 E= 1.053401D-01
MO Center= -1.8D-01, 7.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.556182 2 C px 22 3.456420 1 S s
84 -3.205829 3 Cl s 119 -3.215696 4 Cl s
49 2.016632 2 C s 24 1.097940 1 S py
19 0.863283 1 S px 121 -0.680367 4 Cl py
86 -0.604751 3 Cl py 6 0.595353 1 S s
Vector 42 Occ=0.000000D+00 E= 1.096202D-01
MO Center= 5.5D-02, 2.8D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.733972 2 C s 84 -5.009731 3 Cl s
119 -5.017192 4 Cl s 51 -4.104896 2 C py
22 -3.429731 1 S s 50 2.118187 2 C px
136 1.731011 5 H s 122 1.677411 4 Cl pz
52 -1.328304 2 C pz 86 1.267005 3 Cl py
Vector 43 Occ=0.000000D+00 E= 1.229751D-01
MO Center= 3.3D-01, 9.1D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.766717 1 S pz 85 -1.614625 3 Cl px
120 1.608935 4 Cl px 87 -1.090091 3 Cl pz
52 -1.051937 2 C pz 121 0.824872 4 Cl py
84 -0.806067 3 Cl s 119 0.770227 4 Cl s
122 -0.745430 4 Cl pz 24 -0.573101 1 S py
Vector 44 Occ=0.000000D+00 E= 1.283391D-01
MO Center= -6.7D-01, -3.9D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 18.984857 2 C s 22 -12.819413 1 S s
84 -4.459239 3 Cl s 119 -4.444926 4 Cl s
23 -4.388018 1 S px 51 -3.021437 2 C py
136 2.703064 5 H s 87 -2.106083 3 Cl pz
122 1.655908 4 Cl pz 121 -1.301401 4 Cl py
Vector 45 Occ=0.000000D+00 E= 1.368078D-01
MO Center= -1.1D+00, -5.0D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.881110 5 H s 22 -4.522103 1 S s
24 3.688559 1 S py 51 -2.831964 2 C py
135 -2.229808 5 H s 20 -2.000042 1 S py
49 1.705004 2 C s 119 -1.439764 4 Cl s
84 -1.391497 3 Cl s 25 1.173860 1 S pz
Vector 46 Occ=0.000000D+00 E= 1.397257D-01
MO Center= 3.6D-01, 8.3D-02, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.382465 2 C pz 84 3.379298 3 Cl s
119 -3.380166 4 Cl s 86 1.766261 3 Cl py
51 -1.709659 2 C py 121 -1.600826 4 Cl py
85 -1.370865 3 Cl px 120 1.363180 4 Cl px
25 -1.204102 1 S pz 122 -0.846063 4 Cl pz
Vector 47 Occ=0.000000D+00 E= 1.498609D-01
MO Center= -1.0D+00, -5.8D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.938734 2 C s 50 5.523316 2 C px
119 -4.791318 4 Cl s 84 -4.754187 3 Cl s
24 3.100930 1 S py 51 -2.293458 2 C py
19 -1.617452 1 S px 87 -1.461994 3 Cl pz
136 1.467433 5 H s 46 -1.168449 2 C px
Vector 48 Occ=0.000000D+00 E= 1.702453D-01
MO Center= 2.4D-01, 1.8D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.780100 1 S s 84 -5.751689 3 Cl s
119 -5.717851 4 Cl s 50 5.077841 2 C px
23 3.572858 1 S px 87 -1.860219 3 Cl pz
49 -1.506388 2 C s 121 -1.368169 4 Cl py
120 1.280749 4 Cl px 122 1.280021 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 1.790682D-01
MO Center= 4.8D-01, 1.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.949592 4 Cl s 84 7.885811 3 Cl s
52 4.130080 2 C pz 87 2.689820 3 Cl pz
122 2.000613 4 Cl pz 121 -1.824995 4 Cl py
120 1.529169 4 Cl px 85 -1.484793 3 Cl px
51 -1.347628 2 C py 68 -0.969546 3 Cl s
Vector 50 Occ=0.000000D+00 E= 2.125410D-01
MO Center= -6.1D-01, 5.8D-01, 6.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 38.088057 2 C s 84 -14.273466 3 Cl s
119 -14.224382 4 Cl s 22 -10.204776 1 S s
51 -8.796360 2 C py 87 -3.245477 3 Cl pz
122 2.914375 4 Cl pz 52 -2.853778 2 C pz
120 2.328837 4 Cl px 85 2.300226 3 Cl px
Vector 51 Occ=0.000000D+00 E= 3.258772D-01
MO Center= -1.9D+00, 1.2D-02, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.442242 2 C s 22 -4.361909 1 S s
20 -2.371735 1 S py 23 -1.985390 1 S px
24 1.965002 1 S py 84 -1.751923 3 Cl s
119 -1.746688 4 Cl s 51 -1.713921 2 C py
19 1.409655 1 S px 136 1.263617 5 H s
Vector 52 Occ=0.000000D+00 E= 3.357656D-01
MO Center= -1.8D+00, -1.1D-01, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.612847 1 S pz 25 -1.806043 1 S pz
18 -0.887367 1 S pz 20 -0.855377 1 S py
24 0.595434 1 S py 118 0.432691 4 Cl pz
83 0.424535 3 Cl pz 116 0.372266 4 Cl px
81 -0.354152 3 Cl px 17 0.289931 1 S py
Vector 53 Occ=0.000000D+00 E= 3.449732D-01
MO Center= -1.7D+00, -2.5D-01, -2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.987286 1 S s 19 2.723775 1 S px
50 1.619964 2 C px 20 1.268786 1 S py
23 -1.016362 1 S px 136 -0.991263 5 H s
24 -0.957144 1 S py 16 -0.739794 1 S px
45 -0.654456 2 C s 84 -0.633801 3 Cl s
Vector 54 Occ=0.000000D+00 E= 3.926746D-01
MO Center= -1.7D-01, -1.0D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.142629 4 Cl s 84 2.000412 3 Cl s
52 1.227019 2 C pz 87 1.073611 3 Cl pz
21 0.842267 1 S pz 122 0.843921 4 Cl pz
83 -0.802646 3 Cl pz 121 -0.705980 4 Cl py
120 0.689392 4 Cl px 85 -0.659038 3 Cl px
Vector 55 Occ=0.000000D+00 E= 3.937963D-01
MO Center= -5.0D-01, 9.7D-02, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.970971 2 C s 84 -7.230348 3 Cl s
119 -7.174348 4 Cl s 51 -4.445199 2 C py
22 -4.246446 1 S s 135 -2.170309 5 H s
50 1.710988 2 C px 87 -1.525075 3 Cl pz
52 -1.459622 2 C pz 20 -1.430266 1 S py
Vector 56 Occ=0.000000D+00 E= 4.093170D-01
MO Center= -1.0D+00, -2.6D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.842311 4 Cl s 84 1.821376 3 Cl s
52 1.808492 2 C pz 51 -0.589289 2 C py
117 -0.508625 4 Cl py 32 -0.456813 1 S d -1
82 0.436678 3 Cl py 48 -0.422150 2 C pz
25 -0.395080 1 S pz 120 0.365453 4 Cl px
Vector 57 Occ=0.000000D+00 E= 4.215103D-01
MO Center= 5.7D-01, -7.2D-02, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.142692 1 S s 49 -3.498510 2 C s
51 1.134687 2 C py 83 1.060247 3 Cl pz
45 -1.000151 2 C s 136 -0.929058 5 H s
118 -0.901760 4 Cl pz 19 0.861094 1 S px
23 0.766218 1 S px 116 -0.669943 4 Cl px
Vector 58 Occ=0.000000D+00 E= 4.379444D-01
MO Center= 7.0D-01, 2.0D-01, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.471897 3 Cl pz 118 1.383020 4 Cl pz
52 0.999326 2 C pz 122 -0.978183 4 Cl pz
87 -0.850168 3 Cl pz 117 -0.589101 4 Cl py
84 0.510947 3 Cl s 116 0.510798 4 Cl px
119 -0.505966 4 Cl s 81 -0.493931 3 Cl px
Vector 59 Occ=0.000000D+00 E= 4.626764D-01
MO Center= -2.9D-02, -1.7D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.946611 2 C s 84 -3.424118 3 Cl s
119 -3.414523 4 Cl s 135 -2.676948 5 H s
20 -2.369272 1 S py 51 -1.945641 2 C py
22 -1.428285 1 S s 24 1.248099 1 S py
87 -1.251152 3 Cl pz 136 1.114378 5 H s
Vector 60 Occ=0.000000D+00 E= 4.706106D-01
MO Center= 2.7D-01, 1.6D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.668710 2 C s 84 -3.398338 3 Cl s
119 -3.406897 4 Cl s 50 2.409100 2 C px
51 -1.728644 2 C py 24 1.346555 1 S py
46 -1.304507 2 C px 6 -1.296053 1 S s
136 1.158840 5 H s 19 -1.081050 1 S px
Vector 61 Occ=0.000000D+00 E= 4.740153D-01
MO Center= 4.9D-01, -9.5D-03, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.717780 2 C s 84 -1.330728 3 Cl s
45 1.322579 2 C s 119 -1.324108 4 Cl s
116 1.259774 4 Cl px 81 1.246593 3 Cl px
22 1.119396 1 S s 46 1.097842 2 C px
83 -0.939308 3 Cl pz 117 -0.850807 4 Cl py
Vector 62 Occ=0.000000D+00 E= 4.826121D-01
MO Center= 2.6D-01, -2.2D-02, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.160775 5 H s 49 1.691829 2 C s
20 1.579782 1 S py 22 -1.567961 1 S s
45 -1.350517 2 C s 118 -1.107124 4 Cl pz
23 -1.048528 1 S px 83 0.841211 3 Cl pz
24 -0.810491 1 S py 122 0.764408 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 4.844429D-01
MO Center= 7.7D-01, 5.2D-02, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.460836 3 Cl px 116 -1.440812 4 Cl px
85 -1.242623 3 Cl px 120 1.225136 4 Cl px
83 0.686746 3 Cl pz 25 0.669343 1 S pz
87 -0.623085 3 Cl pz 78 -0.568065 3 Cl px
113 0.555662 4 Cl px 117 -0.537453 4 Cl py
Vector 64 Occ=0.000000D+00 E= 4.905832D-01
MO Center= 7.5D-01, -4.6D-02, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.525017 3 Cl py 117 -1.365092 4 Cl py
86 -1.238741 3 Cl py 121 1.082780 4 Cl py
52 -1.067705 2 C pz 119 0.901545 4 Cl s
79 -0.668211 3 Cl py 48 0.640008 2 C pz
118 -0.634806 4 Cl pz 120 -0.631351 4 Cl px
Vector 65 Occ=0.000000D+00 E= 4.916589D-01
MO Center= -2.3D-01, -3.5D-01, -2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.262541 2 C s 84 -4.853105 3 Cl s
119 -4.804071 4 Cl s 51 -3.841014 2 C py
22 -3.788800 1 S s 135 -3.792175 5 H s
136 2.503105 5 H s 20 -2.387565 1 S py
24 1.295881 1 S py 52 -1.272553 2 C pz
Vector 66 Occ=0.000000D+00 E= 5.178481D-01
MO Center= 4.0D-01, 1.4D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.269658 2 C pz 52 -0.862613 2 C pz
83 0.645328 3 Cl pz 25 0.463165 1 S pz
117 -0.462517 4 Cl py 93 0.457258 3 Cl d -2
118 0.457780 4 Cl pz 47 -0.408570 2 C py
131 0.374052 4 Cl d 1 68 0.347873 3 Cl s
Vector 67 Occ=0.000000D+00 E= 5.284712D-01
MO Center= 1.5D-01, -3.4D-02, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.494593 2 C s 22 -5.093022 1 S s
84 -2.969490 3 Cl s 119 -2.973248 4 Cl s
136 2.451202 5 H s 51 -1.997825 2 C py
20 -1.587136 1 S py 135 -1.483334 5 H s
24 1.354570 1 S py 23 -0.761656 1 S px
Vector 68 Occ=0.000000D+00 E= 5.612494D-01
MO Center= 6.4D-01, 4.0D-02, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.591925 4 Cl py 97 -0.470200 3 Cl d 2
48 -0.467010 2 C pz 82 -0.449753 3 Cl py
129 -0.434565 4 Cl d -1 83 -0.388803 3 Cl pz
86 0.362891 3 Cl py 21 -0.360969 1 S pz
84 -0.349387 3 Cl s 119 0.348873 4 Cl s
Vector 69 Occ=0.000000D+00 E= 5.798473D-01
MO Center= 1.1D-01, 1.1D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.019514 1 S s 84 -2.541053 3 Cl s
119 -2.528615 4 Cl s 49 2.031123 2 C s
46 1.342695 2 C px 136 -1.242730 5 H s
19 1.191821 1 S px 50 0.969175 2 C px
118 0.715388 4 Cl pz 23 0.666914 1 S px
Vector 70 Occ=0.000000D+00 E= 5.931575D-01
MO Center= 2.1D-01, 2.9D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.199053 4 Cl s 84 2.179969 3 Cl s
48 1.932234 2 C pz 118 0.919464 4 Cl pz
83 0.875588 3 Cl pz 116 0.722814 4 Cl px
81 -0.709136 3 Cl px 47 -0.622529 2 C py
87 0.581416 3 Cl pz 44 -0.526955 2 C pz
Vector 71 Occ=0.000000D+00 E= 6.346725D-01
MO Center= -1.0D+00, -4.3D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.646632 1 S s 22 -2.589845 1 S s
49 -2.043657 2 C s 84 1.953265 3 Cl s
119 1.952794 4 Cl s 50 -1.748306 2 C px
46 1.474865 2 C px 51 1.108370 2 C py
5 -1.091106 1 S s 135 -0.738037 5 H s
Vector 72 Occ=0.000000D+00 E= 6.983251D-01
MO Center= -1.1D-01, -1.1D-02, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.935169 1 S pz 83 -0.774262 3 Cl pz
25 -0.762577 1 S pz 81 -0.763951 3 Cl px
116 0.753637 4 Cl px 119 0.666405 4 Cl s
48 -0.652075 2 C pz 84 -0.647080 3 Cl s
85 0.638643 3 Cl px 120 -0.638181 4 Cl px
Vector 73 Occ=0.000000D+00 E= 7.051260D-01
MO Center= -7.0D-02, 5.6D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.777671 2 C s 6 -2.680865 1 S s
46 -2.313830 2 C px 84 -1.299718 3 Cl s
119 -1.290282 4 Cl s 51 -1.116639 2 C py
22 -0.964919 1 S s 20 -0.795286 1 S py
16 -0.780004 1 S px 19 -0.734960 1 S px
Vector 74 Occ=0.000000D+00 E= 7.098757D-01
MO Center= -3.7D-01, 9.1D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.566904 2 C s 84 -6.750252 3 Cl s
119 -6.744006 4 Cl s 51 -2.911012 2 C py
22 -2.776951 1 S s 6 -2.246108 1 S s
47 -2.156231 2 C py 87 -1.581518 3 Cl pz
122 1.200151 4 Cl pz 120 1.040005 4 Cl px
Vector 75 Occ=0.000000D+00 E= 7.171334D-01
MO Center= 5.9D-01, 1.2D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.717870 3 Cl s 119 -1.687277 4 Cl s
48 0.953331 2 C pz 81 -0.723981 3 Cl px
116 0.723368 4 Cl px 117 -0.589579 4 Cl py
122 0.585906 4 Cl pz 87 0.521597 3 Cl pz
96 0.507338 3 Cl d 1 82 0.499493 3 Cl py
Vector 76 Occ=0.000000D+00 E= 7.829066D-01
MO Center= 6.9D-02, 2.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -2.797679 3 Cl s 119 -2.780562 4 Cl s
49 2.684306 2 C s 50 2.129630 2 C px
46 -1.537044 2 C px 45 1.425259 2 C s
24 1.404774 1 S py 20 -1.195820 1 S py
22 1.013824 1 S s 68 0.776342 3 Cl s
Vector 77 Occ=0.000000D+00 E= 7.871873D-01
MO Center= -3.6D-02, 3.7D-01, -6.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.530805 4 Cl s 84 2.508651 3 Cl s
52 2.183210 2 C pz 48 -1.868784 2 C pz
68 -1.183895 3 Cl s 103 1.186735 4 Cl s
121 -0.714344 4 Cl py 51 -0.706691 2 C py
44 0.640767 2 C pz 82 -0.639816 3 Cl py
Vector 78 Occ=0.000000D+00 E= 8.063770D-01
MO Center= -9.4D-01, -1.7D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.396300 2 C s 6 -2.671015 1 S s
84 -2.322037 3 Cl s 119 -2.322533 4 Cl s
22 1.729693 1 S s 134 1.559051 5 H s
46 -1.270858 2 C px 135 -1.277019 5 H s
50 1.150997 2 C px 5 1.091243 1 S s
Vector 79 Occ=0.000000D+00 E= 8.736613D-01
MO Center= -1.6D+00, -9.2D-02, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.169846 2 C s 6 -4.874796 1 S s
84 -4.168609 3 Cl s 119 -4.161698 4 Cl s
22 -3.383174 1 S s 51 -3.196865 2 C py
5 2.069596 1 S s 19 -1.829318 1 S px
52 -1.029307 2 C pz 122 0.867827 4 Cl pz
Vector 80 Occ=0.000000D+00 E= 8.992971D-01
MO Center= -1.1D+00, -8.5D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.152437 3 Cl s 119 -1.155792 4 Cl s
142 1.120675 5 H pz 52 0.926314 2 C pz
48 -0.718598 2 C pz 32 0.555289 1 S d -1
118 0.509793 4 Cl pz 68 -0.398068 3 Cl s
103 0.395863 4 Cl s 21 -0.375885 1 S pz
Vector 81 Occ=0.000000D+00 E= 9.445244D-01
MO Center= -9.1D-01, -5.5D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.554092 2 C s 84 -4.522166 3 Cl s
119 -4.520472 4 Cl s 51 -2.159818 2 C py
50 1.829712 2 C px 87 -1.184763 3 Cl pz
6 -1.170395 1 S s 46 -1.085900 2 C px
140 -1.067451 5 H px 122 0.965413 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 1.011857D+00
MO Center= -4.3D-01, 2.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.890322 2 C s 22 -6.791182 1 S s
45 -4.980233 2 C s 51 -2.823355 2 C py
6 2.697215 1 S s 23 -2.606704 1 S px
84 -2.428949 3 Cl s 119 -2.424349 4 Cl s
41 1.987885 2 C s 19 1.361256 1 S px
Vector 83 Occ=0.000000D+00 E= 1.087126D+00
MO Center= -9.3D-02, 2.6D-01, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.315399 2 C s 22 -2.756125 1 S s
84 -2.277369 3 Cl s 119 -2.271723 4 Cl s
51 -1.674570 2 C py 47 -1.328524 2 C py
45 -0.926811 2 C s 23 -0.802480 1 S px
62 -0.774901 2 C d 2 135 -0.692665 5 H s
Vector 84 Occ=0.000000D+00 E= 1.121312D+00
MO Center= 1.6D-01, 4.2D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.433228 3 Cl s 119 -2.437874 4 Cl s
68 -1.553582 3 Cl s 103 1.557638 4 Cl s
67 1.274913 3 Cl s 102 -1.277756 4 Cl s
52 1.085510 2 C pz 61 -0.930874 2 C d 1
87 0.880738 3 Cl pz 122 0.718485 4 Cl pz
Vector 85 Occ=0.000000D+00 E= 1.131566D+00
MO Center= 1.6D-02, 2.3D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.456394 3 Cl s 119 -1.452950 4 Cl s
67 1.158109 3 Cl s 102 -1.153103 4 Cl s
68 -1.124845 3 Cl s 103 1.118955 4 Cl s
59 -0.732817 2 C d -1 87 0.719504 3 Cl pz
48 0.712108 2 C pz 122 0.588767 4 Cl pz
Vector 86 Occ=0.000000D+00 E= 1.137923D+00
MO Center= -5.1D-03, 3.8D-01, -6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.990637 2 C s 60 -0.795346 2 C d 0
62 0.759848 2 C d 2 58 -0.570131 2 C d -2
103 0.551723 4 Cl s 68 0.547172 3 Cl s
81 -0.486791 3 Cl px 116 -0.487045 4 Cl px
45 -0.469277 2 C s 102 -0.449433 4 Cl s
Vector 87 Occ=0.000000D+00 E= 1.268769D+00
MO Center= 6.1D-02, 3.0D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.958966 2 C s 6 -4.064061 1 S s
49 2.196259 2 C s 68 -2.182533 3 Cl s
103 -2.179070 4 Cl s 47 -2.020719 2 C py
16 -1.761792 1 S px 46 -1.676954 2 C px
41 -1.625531 2 C s 67 1.265343 3 Cl s
Vector 88 Occ=0.000000D+00 E= 1.337275D+00
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.832807 2 C px 49 -2.710217 2 C s
68 -2.478852 3 Cl s 103 -2.451575 4 Cl s
17 2.142496 1 S py 84 2.073106 3 Cl s
119 2.060366 4 Cl s 50 -1.622192 2 C px
58 -1.543987 2 C d -2 134 1.387062 5 H s
Vector 89 Occ=0.000000D+00 E= 1.351410D+00
MO Center= 1.3D-01, 4.6D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.625096 2 C pz 103 -3.384970 4 Cl s
68 3.367299 3 Cl s 119 1.612963 4 Cl s
84 -1.595099 3 Cl s 52 -1.576557 2 C pz
61 -1.563901 2 C d 1 83 1.244102 3 Cl pz
47 -1.166125 2 C py 102 1.165660 4 Cl s
Vector 90 Occ=0.000000D+00 E= 1.382811D+00
MO Center= -9.2D-01, -8.0D-01, -4.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.818329 2 C s 22 -3.024628 1 S s
6 2.899612 1 S s 135 -2.587881 5 H s
141 -2.264251 5 H py 68 -2.068894 3 Cl s
103 -2.068241 4 Cl s 45 1.973751 2 C s
134 -1.967695 5 H s 46 1.764581 2 C px
Vector 91 Occ=0.000000D+00 E= 1.746958D+00
MO Center= -1.7D+00, -1.2D-01, -2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.042333 1 S pz 15 -1.727574 1 S pz
21 -1.302852 1 S pz 25 0.679933 1 S pz
48 -0.656598 2 C pz 17 -0.651908 1 S py
14 0.552388 1 S py 20 0.416180 1 S py
12 0.394283 1 S pz 68 -0.344705 3 Cl s
Vector 92 Occ=0.000000D+00 E= 1.808422D+00
MO Center= -1.8D+00, -2.5D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.591352 2 C s 17 2.470431 1 S py
6 -2.109948 1 S s 84 -2.013994 3 Cl s
119 -2.012404 4 Cl s 16 -1.852743 1 S px
134 1.568915 5 H s 14 -1.463915 1 S py
20 -1.385870 1 S py 13 1.143245 1 S px
Vector 93 Occ=0.000000D+00 E= 1.951617D+00
MO Center= -1.7D+00, -9.3D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -2.728425 1 S s 16 2.605094 1 S px
45 -2.370463 2 C s 17 2.259890 1 S py
6 2.033516 1 S s 46 1.535377 2 C px
13 -1.486394 1 S px 49 1.254610 2 C s
14 -1.086884 1 S py 50 -1.078893 2 C px
Vector 94 Occ=0.000000D+00 E= 2.230483D+00
MO Center= -1.5D+00, -1.0D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.730675 1 S d -1 29 0.557670 1 S d 1
32 -0.550449 1 S d -1 84 0.541564 3 Cl s
119 -0.542277 4 Cl s 28 0.460593 1 S d 0
52 0.420130 2 C pz 34 -0.412608 1 S d 1
33 -0.347020 1 S d 0 30 0.258990 1 S d 2
Vector 95 Occ=0.000000D+00 E= 2.234122D+00
MO Center= -1.4D+00, -7.7D-02, -2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.108741 2 C s 6 1.085865 1 S s
134 -0.883758 5 H s 84 -0.842479 3 Cl s
119 -0.841349 4 Cl s 28 0.727399 1 S d 0
33 -0.666947 1 S d 0 51 -0.638069 2 C py
135 -0.603721 5 H s 27 -0.600236 1 S d -1
Vector 96 Occ=0.000000D+00 E= 2.254301D+00
MO Center= -1.1D+00, -8.1D-02, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.735266 1 S d 1 34 -0.573016 1 S d 1
75 0.516156 3 Cl px 110 -0.512193 4 Cl px
78 -0.502810 3 Cl px 113 0.498437 4 Cl px
27 -0.491559 1 S d -1 32 0.394618 1 S d -1
81 0.336655 3 Cl px 116 -0.333782 4 Cl px
Vector 97 Occ=0.000000D+00 E= 2.290066D+00
MO Center= 7.4D-01, 7.6D-02, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.246230 3 Cl py 76 1.169969 3 Cl py
115 1.126638 4 Cl pz 112 -1.051409 4 Cl pz
82 0.792317 3 Cl py 118 -0.752610 4 Cl pz
114 0.724134 4 Cl py 111 -0.684403 4 Cl py
78 0.604818 3 Cl px 113 -0.596866 4 Cl px
Vector 98 Occ=0.000000D+00 E= 2.302712D+00
MO Center= 6.7D-01, 5.4D-02, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.105090 4 Cl py 79 1.050747 3 Cl py
111 -1.034697 4 Cl py 76 -0.983747 3 Cl py
49 0.945341 2 C s 78 0.832378 3 Cl px
113 0.829970 4 Cl px 75 -0.774413 3 Cl px
110 -0.772367 4 Cl px 117 -0.665751 4 Cl py
Vector 99 Occ=0.000000D+00 E= 2.326912D+00
MO Center= 5.6D-01, 4.9D-02, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.256899 4 Cl py 80 1.174728 3 Cl pz
111 1.116899 4 Cl py 77 -1.034314 3 Cl pz
79 0.694081 3 Cl py 117 0.681285 4 Cl py
83 -0.630232 3 Cl pz 76 -0.622134 3 Cl py
115 0.555039 4 Cl pz 112 -0.482949 4 Cl pz
Vector 100 Occ=0.000000D+00 E= 2.327983D+00
MO Center= -1.0D+00, -9.3D-02, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.820773 1 S d 2 30 0.754531 1 S d 2
45 0.639450 2 C s 16 -0.523112 1 S px
47 -0.490880 2 C py 6 -0.479369 1 S s
26 -0.455385 1 S d -2 134 -0.418503 5 H s
135 0.391642 5 H s 22 0.382025 1 S s
Vector 101 Occ=0.000000D+00 E= 2.339642D+00
MO Center= 4.4D-01, -2.0D-02, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.083379 2 C s 22 -1.128175 1 S s
78 -1.032439 3 Cl px 113 -1.029898 4 Cl px
75 0.932274 3 Cl px 110 0.929757 4 Cl px
79 0.885471 3 Cl py 76 -0.816543 3 Cl py
84 -0.700112 3 Cl s 119 -0.701503 4 Cl s
Vector 102 Occ=0.000000D+00 E= 2.392248D+00
MO Center= 1.2D-01, -4.2D-02, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.655240 2 C s 134 1.159220 5 H s
17 0.943991 1 S py 46 0.815687 2 C px
80 -0.742979 3 Cl pz 115 0.669162 4 Cl pz
45 -0.646909 2 C s 77 0.638174 3 Cl pz
31 0.586560 1 S d -2 112 -0.582238 4 Cl pz
Vector 103 Occ=0.000000D+00 E= 2.420020D+00
MO Center= 7.1D-01, 3.2D-02, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.903329 4 Cl px 78 -0.896323 3 Cl px
52 -0.888968 2 C pz 119 0.893004 4 Cl s
84 -0.874053 3 Cl s 48 0.857574 2 C pz
80 0.774554 3 Cl pz 110 -0.709291 4 Cl px
75 0.704818 3 Cl px 115 0.704612 4 Cl pz
Vector 104 Occ=0.000000D+00 E= 2.427095D+00
MO Center= 6.9D-02, 3.3D-02, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.416359 2 C s 84 -1.448065 3 Cl s
119 -1.438166 4 Cl s 134 -1.022188 5 H s
50 0.996054 2 C px 46 -0.920010 2 C px
17 -0.875527 1 S py 31 -0.792163 1 S d -2
24 0.713963 1 S py 51 -0.709094 2 C py
Vector 105 Occ=0.000000D+00 E= 2.437644D+00
MO Center= 7.1D-01, 1.6D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.607831 3 Cl d 2 113 -0.503976 4 Cl px
78 0.495032 3 Cl px 110 0.416609 4 Cl px
91 -0.412006 3 Cl d 1 75 -0.408815 3 Cl px
97 -0.408923 3 Cl d 2 127 -0.405237 4 Cl d 2
124 0.397967 4 Cl d -1 126 -0.368826 4 Cl d 1
Vector 106 Occ=0.000000D+00 E= 2.439664D+00
MO Center= 3.1D-01, -3.8D-02, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.329629 1 S s 49 -1.136197 2 C s
80 -0.643547 3 Cl pz 114 -0.566804 4 Cl py
31 -0.550306 1 S d -2 77 0.542451 3 Cl pz
135 -0.516351 5 H s 111 0.478655 4 Cl py
123 0.425939 4 Cl d -2 17 -0.423797 1 S py
Vector 107 Occ=0.000000D+00 E= 2.451262D+00
MO Center= 5.3D-01, 1.4D-01, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.915688 2 C pz 113 0.769127 4 Cl px
78 -0.762155 3 Cl px 110 -0.600621 4 Cl px
75 0.595089 3 Cl px 89 0.444158 3 Cl d -1
52 -0.434790 2 C pz 68 0.424390 3 Cl s
103 -0.424206 4 Cl s 34 0.400881 1 S d 1
Vector 108 Occ=0.000000D+00 E= 2.518701D+00
MO Center= 2.8D-02, 8.0D-02, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.525794 2 C s 45 1.482340 2 C s
17 -1.327906 1 S py 134 -1.198668 5 H s
46 -1.061897 2 C px 84 1.014537 3 Cl s
119 1.010417 4 Cl s 6 -0.980460 1 S s
16 -0.961707 1 S px 31 -0.827958 1 S d -2
Vector 109 Occ=0.000000D+00 E= 2.533702D+00
MO Center= 5.7D-01, 8.9D-02, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -0.558801 4 Cl d 2 48 0.508041 2 C pz
89 -0.496981 3 Cl d -1 132 0.427808 4 Cl d 2
84 -0.394283 3 Cl s 94 0.393399 3 Cl d -1
119 0.393011 4 Cl s 29 -0.352434 1 S d 1
88 0.350332 3 Cl d -2 126 0.338384 4 Cl d 1
Vector 110 Occ=0.000000D+00 E= 2.561351D+00
MO Center= 4.5D-01, -9.6D-03, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.262990 2 C s 22 -1.763966 1 S s
6 -1.623935 1 S s 84 -1.132077 3 Cl s
119 -1.130473 4 Cl s 47 -1.068212 2 C py
45 0.898051 2 C s 51 -0.862013 2 C py
16 -0.827294 1 S px 134 0.587970 5 H s
Vector 111 Occ=0.000000D+00 E= 2.573974D+00
MO Center= 6.3D-01, 1.2D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.998717 2 C s 84 -2.498861 3 Cl s
119 -2.498254 4 Cl s 6 -1.341876 1 S s
46 -1.307125 2 C px 51 -1.226129 2 C py
50 1.026852 2 C px 134 0.839835 5 H s
135 -0.790182 5 H s 20 -0.706215 1 S py
Vector 112 Occ=0.000000D+00 E= 2.607887D+00
MO Center= 6.4D-01, 1.6D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.227885 2 C pz 52 -0.643350 2 C pz
68 0.630502 3 Cl s 103 -0.631009 4 Cl s
125 -0.592164 4 Cl d 0 115 0.531295 4 Cl pz
80 0.493576 3 Cl pz 130 0.486632 4 Cl d 0
84 -0.461584 3 Cl s 119 0.463738 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.626609D+00
MO Center= 6.3D-01, 1.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.247667 2 C pz 68 0.848775 3 Cl s
103 -0.849503 4 Cl s 83 0.676367 3 Cl pz
84 0.593257 3 Cl s 119 -0.591086 4 Cl s
90 -0.575454 3 Cl d 0 95 0.541219 3 Cl d 0
118 0.513613 4 Cl pz 124 -0.489280 4 Cl d -1
Vector 114 Occ=0.000000D+00 E= 2.688755D+00
MO Center= -5.6D-01, -3.7D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.617654 2 C s 134 2.234408 5 H s
6 -2.026034 1 S s 45 2.030959 2 C s
84 -1.307935 3 Cl s 119 -1.307140 4 Cl s
135 -1.117958 5 H s 133 -1.086985 5 H s
47 -1.004678 2 C py 16 -0.785569 1 S px
Vector 115 Occ=0.000000D+00 E= 2.769604D+00
MO Center= -3.6D-01, -1.7D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.814119 5 H s 49 -2.322319 2 C s
45 -2.166092 2 C s 17 1.586745 1 S py
68 1.312667 3 Cl s 103 1.311372 4 Cl s
22 1.174787 1 S s 47 1.125384 2 C py
133 -1.008831 5 H s 141 1.002226 5 H py
Vector 116 Occ=0.000000D+00 E= 3.007581D+00
MO Center= -2.0D-01, 5.1D-01, -1.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.926222 2 C s 45 3.595183 2 C s
22 1.686647 1 S s 6 -1.677571 1 S s
43 -1.586660 2 C py 16 -1.408985 1 S px
39 1.078019 2 C py 84 1.051089 3 Cl s
119 1.049529 4 Cl s 68 -0.810495 3 Cl s
Vector 117 Occ=0.000000D+00 E= 3.188534D+00
MO Center= -8.5D-02, 5.1D-01, -1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.800946 2 C px 68 -1.185438 3 Cl s
103 -1.188951 4 Cl s 38 -1.165658 2 C px
6 1.062147 1 S s 80 -1.012088 3 Cl pz
45 0.925425 2 C s 16 0.871759 1 S px
46 0.821752 2 C px 115 0.794593 4 Cl pz
Vector 118 Occ=0.000000D+00 E= 3.200937D+00
MO Center= 2.7D-02, 5.4D-01, -1.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.630004 2 C pz 68 1.556663 3 Cl s
103 -1.552141 4 Cl s 80 1.143624 3 Cl pz
40 -1.099577 2 C pz 61 -1.065802 2 C d 1
48 0.967572 2 C pz 113 0.857827 4 Cl px
78 -0.847416 3 Cl px 115 0.816497 4 Cl pz
Vector 119 Occ=0.000000D+00 E= 3.407882D+00
MO Center= -1.9D-01, 5.3D-01, -1.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.872131 2 C s 57 -1.016156 2 C d 2
45 -0.769095 2 C s 62 0.728602 2 C d 2
84 -0.686144 3 Cl s 119 -0.685884 4 Cl s
22 -0.646500 1 S s 51 -0.510275 2 C py
47 0.450418 2 C py 54 0.415644 2 C d -1
Vector 120 Occ=0.000000D+00 E= 3.460017D+00
MO Center= -1.7D-01, 6.4D-01, 2.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.867914 2 C d 0 46 0.642133 2 C px
58 -0.613039 2 C d -2 49 -0.600349 2 C s
80 -0.516270 3 Cl pz 60 -0.499056 2 C d 0
68 -0.501179 3 Cl s 103 -0.494741 4 Cl s
115 0.477566 4 Cl pz 84 0.449906 3 Cl s
Vector 121 Occ=0.000000D+00 E= 3.462059D+00
MO Center= -1.5D-01, 6.6D-01, 2.8D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.898501 2 C pz 68 0.791833 3 Cl s
103 -0.793377 4 Cl s 59 -0.783468 2 C d -1
54 0.699518 2 C d -1 56 -0.700002 2 C d 1
113 0.488821 4 Cl px 60 -0.486340 2 C d 0
78 -0.484345 3 Cl px 80 0.447955 3 Cl pz
Vector 122 Occ=0.000000D+00 E= 3.549305D+00
MO Center= -1.7D-01, 6.3D-01, 1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.682652 2 C px 6 1.561018 1 S s
58 -1.152187 2 C d -2 53 1.034569 2 C d -2
22 -0.832654 1 S s 16 0.749499 1 S px
49 -0.726706 2 C s 68 -0.727644 3 Cl s
103 -0.726147 4 Cl s 84 0.715559 3 Cl s
Vector 123 Occ=0.000000D+00 E= 3.560333D+00
MO Center= -1.7D-01, 6.4D-01, 2.0D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.061052 2 C pz 56 0.808912 2 C d 1
61 -0.709803 2 C d 1 54 0.662611 2 C d -1
103 -0.641899 4 Cl s 68 0.638369 3 Cl s
59 -0.597269 2 C d -1 55 0.420771 2 C d 0
60 -0.378479 2 C d 0 47 -0.341413 2 C py
Vector 124 Occ=0.000000D+00 E= 3.776895D+00
MO Center= -1.4D+00, -1.4D+00, -6.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.189290 5 H pz 142 -0.787379 5 H pz
84 -0.624052 3 Cl s 119 0.626171 4 Cl s
138 -0.382042 5 H py 52 -0.348696 2 C pz
141 0.253000 5 H py 21 0.230960 1 S pz
118 -0.147760 4 Cl pz 83 -0.132232 3 Cl pz
Vector 125 Occ=0.000000D+00 E= 3.841443D+00
MO Center= -1.4D+00, -1.4D+00, -6.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.690641 2 C s 6 -1.592890 1 S s
137 1.101807 5 H px 84 -1.058593 3 Cl s
119 -1.058156 4 Cl s 140 -0.843445 5 H px
141 0.718868 5 H py 135 0.658746 5 H s
51 -0.605706 2 C py 138 -0.584503 5 H py
Vector 126 Occ=0.000000D+00 E= 3.926853D+00
MO Center= -1.3D+00, -1.3D+00, -5.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.815926 2 C s 84 -1.788846 3 Cl s
119 -1.786963 4 Cl s 22 -1.322491 1 S s
135 -1.230779 5 H s 141 -1.165124 5 H py
51 -1.118298 2 C py 138 1.082255 5 H py
137 0.562744 5 H px 47 -0.531964 2 C py
Vector 127 Occ=0.000000D+00 E= 8.096626D+00
MO Center= -1.7D+00, -1.5D-01, -2.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.015991 1 S s 49 -2.832520 2 C s
3 -2.562239 1 S s 5 -1.887441 1 S s
84 1.078647 3 Cl s 119 1.078135 4 Cl s
6 0.993447 1 S s 51 0.722568 2 C py
2 0.456623 1 S s 134 0.341833 5 H s
Vector 128 Occ=0.000000D+00 E= 9.943445D+00
MO Center= 8.0D-01, 7.9D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.250483 3 Cl s 101 -2.243844 4 Cl s
65 -1.896274 3 Cl s 100 1.890696 4 Cl s
67 -1.426611 3 Cl s 102 1.422232 4 Cl s
68 1.150640 3 Cl s 103 -1.146425 4 Cl s
84 -1.131124 3 Cl s 119 1.130853 4 Cl s
Vector 129 Occ=0.000000D+00 E= 9.944349D+00
MO Center= 8.0D-01, 7.4D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.247758 3 Cl s 101 2.254356 4 Cl s
49 -2.024056 2 C s 65 -1.891459 3 Cl s
100 -1.897026 4 Cl s 22 1.592528 1 S s
67 -1.465385 3 Cl s 102 -1.469530 4 Cl s
68 1.354002 3 Cl s 103 1.357170 4 Cl s
Vector 130 Occ=0.000000D+00 E= 1.752598D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312390 1 S pz 9 -1.154810 1 S pz
15 -0.912155 1 S pz 18 0.593715 1 S pz
11 -0.421246 1 S py 8 0.370667 1 S py
21 -0.344260 1 S pz 14 0.292777 1 S py
17 -0.190538 1 S py 25 0.183704 1 S pz
Vector 131 Occ=0.000000D+00 E= 1.761494D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.437173 2 C s 11 1.088534 1 S py
8 -0.952205 1 S py 14 -0.790552 1 S py
10 -0.785281 1 S px 17 0.692715 1 S py
7 0.686663 1 S px 13 0.570512 1 S px
84 -0.569827 3 Cl s 119 -0.569407 4 Cl s
Vector 132 Occ=0.000000D+00 E= 1.777142D+01
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.161585 1 S px 7 -1.003531 1 S px
16 0.933353 1 S px 13 -0.920900 1 S px
45 -0.883715 2 C s 11 0.760483 1 S py
6 0.735742 1 S s 17 0.698600 1 S py
22 -0.694156 1 S s 8 -0.657017 1 S py
Vector 133 Occ=0.000000D+00 E= 2.348049D+01
MO Center= -1.9D-01, 6.7D-01, 3.3D-02, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.182417 2 C s 36 2.026389 2 C s
49 1.941971 2 C s 45 -0.852336 2 C s
22 -0.810123 1 S s 41 0.585977 2 C s
84 -0.546020 3 Cl s 119 -0.545805 4 Cl s
51 -0.407790 2 C py 23 -0.278437 1 S px
Vector 134 Occ=0.000000D+00 E= 2.594581D+01
MO Center= 7.9D-01, 7.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.139301 3 Cl py 70 2.117288 3 Cl py
109 -1.899800 4 Cl pz 106 -1.880075 4 Cl pz
76 -1.501848 3 Cl py 112 1.331696 4 Cl pz
108 -1.271482 4 Cl py 105 -1.258525 4 Cl py
111 0.894056 4 Cl py 72 -0.847873 3 Cl px
Vector 135 Occ=0.000000D+00 E= 2.601474D+01
MO Center= 8.0D-01, 7.8D-02, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.233541 3 Cl py 70 2.211994 3 Cl py
108 2.164661 4 Cl py 105 2.143820 4 Cl py
76 -1.576089 3 Cl py 111 -1.528019 4 Cl py
49 0.904791 2 C s 79 0.832891 3 Cl py
114 0.809109 4 Cl py 109 0.804205 4 Cl pz
Vector 136 Occ=0.000000D+00 E= 2.603168D+01
MO Center= 7.9D-01, 7.6D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.770459 4 Cl py 105 1.753689 4 Cl py
72 -1.623006 3 Cl px 107 1.616147 4 Cl px
69 -1.607593 3 Cl px 104 1.600799 4 Cl px
74 -1.396319 3 Cl pz 71 -1.382984 3 Cl pz
111 -1.251363 4 Cl py 73 -1.158864 3 Cl py
Vector 137 Occ=0.000000D+00 E= 2.607011D+01
MO Center= 8.0D-01, 8.0D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.085029 3 Cl px 69 2.065973 3 Cl px
107 2.071370 4 Cl px 104 2.052435 4 Cl px
75 -1.477046 3 Cl px 110 -1.467321 4 Cl px
109 -1.262920 4 Cl pz 106 -1.251632 4 Cl pz
73 -0.948052 3 Cl py 70 -0.939458 3 Cl py
Vector 138 Occ=0.000000D+00 E= 2.683563D+01
MO Center= 7.8D-01, 9.2D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.868476 3 Cl pz 74 1.871880 3 Cl pz
104 1.660940 4 Cl px 107 1.664080 4 Cl px
69 -1.638929 3 Cl px 72 -1.642025 3 Cl px
106 1.478248 4 Cl pz 109 1.481042 4 Cl pz
77 -1.417360 3 Cl pz 110 -1.257489 4 Cl px
Vector 139 Occ=0.000000D+00 E= 2.709379D+01
MO Center= 7.8D-01, 8.9D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.270459 3 Cl pz 74 2.269922 3 Cl pz
106 -1.979983 4 Cl pz 109 -1.979571 4 Cl pz
77 -1.741311 3 Cl pz 112 1.517606 4 Cl pz
80 1.180855 3 Cl pz 105 1.108888 4 Cl py
108 1.108549 4 Cl py 45 -1.101990 2 C s
Vector 140 Occ=0.000000D+00 E= 1.893985D+02
MO Center= -1.8D+00, -1.4D-01, -2.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.880638 1 S s 1 -1.538790 1 S s
3 -1.365233 1 S s 4 0.911469 1 S s
49 -0.636626 2 C s 5 -0.415452 1 S s
84 0.250165 3 Cl s 119 0.250036 4 Cl s
6 0.228558 1 S s 51 0.163332 2 C py
Vector 141 Occ=0.000000D+00 E= 2.160450D+02
MO Center= 7.9D-01, 7.8D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.355959 3 Cl s 99 -1.356555 4 Cl s
63 -1.090455 3 Cl s 98 1.090935 4 Cl s
65 -1.027977 3 Cl s 100 1.028427 4 Cl s
66 0.701617 3 Cl s 101 -0.701922 4 Cl s
67 -0.326390 3 Cl s 102 0.326524 4 Cl s
Vector 142 Occ=0.000000D+00 E= 2.160539D+02
MO Center= 7.9D-01, 7.8D-02, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.356633 3 Cl s 99 1.356035 4 Cl s
63 -1.090951 3 Cl s 98 -1.090471 4 Cl s
65 -1.028921 3 Cl s 100 -1.028466 4 Cl s
66 0.703270 3 Cl s 101 0.702957 4 Cl s
49 -0.454058 2 C s 22 0.364613 1 S s
center of mass
--------------
x = -0.07427997 y = 0.12433282 z = -0.30859794
moments of inertia (a.u.)
------------------
567.627695669534 -46.144923766274 -14.953664668243
-46.144923766274 1008.272117118535 147.261590480428
-14.953664668243 147.261590480428 598.930314550443
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -29.000000 -29.000000 57.000000
1 1 0 0 -0.179359 3.457962 3.457962 -7.095283
1 0 1 0 -1.176628 -3.434666 -3.434666 5.692704
1 0 0 1 -0.030800 8.994870 8.994870 -18.020540
2 2 0 0 -40.658043 -151.198077 -151.198077 261.738112
2 1 1 0 1.106477 -12.370405 -12.370405 25.847287
2 1 0 1 0.413761 -5.186934 -5.186934 10.787629
2 0 2 0 -38.188873 -40.683283 -40.683283 43.177693
2 0 1 1 1.624619 36.856159 36.856159 -72.087700
2 0 0 2 -41.456676 -142.519982 -142.519982 243.583289
Task times cpu: 13.7s wall: 13.7s
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-m06-2x-170959.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 29 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.31480377247004132
Task times cpu: 0.5s wall: 0.5s
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-m06-2x-170959.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 30 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.22696547091189620
Task times cpu: 0.6s wall: 0.6s
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 80136 29367464
maximum total K-bytes 81 29368
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: 1192.2s wall: 1192.2s
# MYMACHINENAME: Eric Bylaska - bylaskamac :MYMACHINENAME