Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=51843
bylaska@archive.emsl.pnl.gov:chemdb2/77/63/nwchemarrows-we23441.out-79728-2019-11-27-18:37:25
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 98961 ########################
#
# NWChemJobId: 5ddeda0e49db9852700e7610
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Nov 27 12:18:17 2019
# - adding tag osmiles:Cl[CH]Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', 'Methylene dichloride', '75-09-2', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek'
#
# - queue_number = 98961
# - mformula = C1Cl2H1
# - name = [CH](Cl)Cl
# - smiles = Cl[CH]Cl
# - csmiles = Cl[CH]Cl
# - InChI = InChI=1S/CHCl2/c2-1-3/h1H
# - InChIKey = ZJULYDCRWUEPTK-UHFFFAOYSA-N
# - pubchem_cid = 6344
# - pubchem_smiles = C(Cl)Cl
# - pubchem_iupac = dichloromethane
# - pubchem_synonym0 = DICHLOROMETHANE
# - 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 = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# H
#
#
#
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# _.
# _/ \__
# __/ \_
# _/ \__
# __/ \__
# __/ \_
# _/ \__
# __/ \__
# _/ \_
# __/ \_
#
#
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# Cl Cl
#
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#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2"
#machinejob:Shirky
#vtag= osmiles:Cl[CH]Cl:osmiles
echo
start dft-m06-2x-98961
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.613267 0.183243 -0.327607
Cl 0.724850 -0.379028 -1.243683
H -1.249655 0.915721 -0.795532
Cl -0.487869 0.244644 1.382865
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc 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 2.096000 1.750000 1.172000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-98961.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
21
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-98961.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
22
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-98961.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
20
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-98961.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
21
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 98961 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we23441
program = /home/bylaska/bin/nwchem
date = Wed Nov 27 18:06:02 2019
compiled = Wed_Nov_21_16:54:31_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we23441.nw
prefix = dft-m06-2x-98961.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.db
status = startup
nproc = 4
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 = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.59130163 0.18981249 -0.31797090
2 Cl 17.0000 0.74681537 -0.37245851 -1.23404690
3 H 1.0000 -1.22768963 0.92229049 -0.78589590
4 Cl 17.0000 -0.46590363 0.25121349 1.39250110
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.0089651972
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 1.71636
2 Stretch 1 3 1.07725
3 Stretch 1 4 1.71616
4 Bend 2 1 3 116.83844
5 Bend 2 1 4 119.12497
6 Bend 3 1 4 116.85719
7 Torsion 2 1 3 4 -150.18626
8 Torsion 2 1 4 3 149.48006
9 Torsion 3 1 2 4 149.48566
10 Torsion 2 4 1 3 -149.48006
11 Torsion 3 2 1 4 -149.48566
12 Torsion 2 3 1 4 150.18626
XYZ format geometry
-------------------
4
geometry
C -0.59130163 0.18981249 -0.31797090
Cl 0.74681537 -0.37245851 -1.23404690
H -1.22768963 0.92229049 -0.78589590
Cl -0.46590363 0.25121349 1.39250110
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.24346 | 1.71636
3 H | 1 C | 2.03571 | 1.07725
4 Cl | 1 C | 3.24307 | 1.71616
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 H | 116.84
2 Cl | 1 C | 4 Cl | 119.12
3 H | 1 C | 4 Cl | 116.86
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.59130163 0.18981249 -0.31797090
2 Cl 17.0000 0.74681537 -0.37245851 -1.23404690
3 H 1.0000 -1.22768963 0.92229049 -0.78589590
4 Cl 17.0000 -0.46590363 0.25121349 1.39250110
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.0089651972
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=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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: -957.12503152
Non-variational initial energy
------------------------------
Total energy = -957.908111
1-e energy = -1569.869044
2-e energy = 486.951967
HOMO = -0.107442
LUMO = 0.029185
Time after variat. SCF: 0.6
Time prior to 1st pass: 0.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -958.9622790123 -1.08D+03 4.61D-03 4.41D-01 2.9
3.35D-03 4.09D-01
d= 0,ls=0.0,diis 2 -958.9535052069 8.77D-03 2.90D-03 1.61D-01 5.1
2.64D-03 1.62D-01
d= 0,ls=0.0,diis 3 -959.0078423824 -5.43D-02 1.32D-03 4.96D-02 7.4
1.00D-03 3.94D-02
d= 0,ls=0.0,diis 4 -959.0305642117 -2.27D-02 2.57D-04 1.89D-04 9.8
1.65D-04 2.99D-04
d= 0,ls=0.0,diis 5 -959.0307857631 -2.22D-04 1.35D-04 4.40D-05 12.1
8.87D-05 5.00D-05
Resetting Diis
d= 0,ls=0.0,diis 6 -959.0308523293 -6.66D-05 7.11D-05 6.86D-06 14.4
4.31D-05 6.10D-06
d= 0,ls=0.0,diis 7 -959.0308666860 -1.44D-05 1.46D-05 1.38D-06 16.8
1.30D-05 6.53D-07
d= 0,ls=0.0,diis 8 -959.0308677137 -1.03D-06 5.35D-06 1.88D-07 19.1
5.79D-06 5.79D-07
d= 0,ls=0.0,diis 9 -959.0308680353 -3.22D-07 6.49D-06 1.92D-07 21.4
3.45D-06 5.32D-08
Total DFT energy = -959.030868035342
One electron energy = -1570.720824494070
Coulomb energy = 548.869419857207
Exchange-Corr. energy = -62.188428595657
Nuclear repulsion energy = 125.008965197178
Numeric. integr. density = 40.999999673572
Total iterative time = 20.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027045D+02
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653965 4 Cl s 77 0.411434 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027045D+02
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653965 2 Cl s 30 0.411434 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066922D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566554 1 C s 2 0.453578 1 C s
10 0.048096 1 C s 6 0.029058 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845605D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.613392 4 Cl s 79 0.496443 4 Cl s
78 -0.326233 4 Cl s 77 -0.121495 4 Cl s
33 -0.054362 2 Cl s 32 -0.043964 2 Cl s
31 0.028894 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845572D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.613386 2 Cl s 32 0.496444 2 Cl s
31 -0.326233 2 Cl s 30 -0.121495 2 Cl s
80 0.054295 4 Cl s 79 0.043978 4 Cl s
78 -0.028896 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570301D+00
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.217530 4 Cl pz 88 0.330043 4 Cl pz
84 0.170193 4 Cl py 83 0.144905 4 Cl px
87 0.046133 4 Cl py 91 0.045593 4 Cl pz
86 0.039278 4 Cl px
Vector 7 Occ=1.000000D+00 E=-7.570269D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011164 2 Cl px 38 -0.658851 2 Cl pz
37 -0.275335 2 Cl py 39 0.274101 2 Cl px
41 -0.178600 2 Cl pz 40 -0.074639 2 Cl py
42 0.037730 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.565725D+00
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.008299 4 Cl py 83 0.685151 4 Cl px
87 0.273232 4 Cl py 85 -0.222154 4 Cl pz
86 0.185664 4 Cl px 88 -0.060202 4 Cl pz
90 0.036228 4 Cl py
Vector 9 Occ=1.000000D+00 E=-7.565693D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.120171 2 Cl py 36 0.467638 2 Cl px
40 0.303548 2 Cl py 38 0.248965 2 Cl pz
39 0.126720 2 Cl px 41 0.067466 2 Cl pz
43 0.040353 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563729D+00
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.022237 4 Cl px 84 -0.699893 4 Cl py
86 0.276976 4 Cl px 87 -0.189637 4 Cl py
89 0.036772 4 Cl px 90 -0.025157 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563697D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019012 2 Cl pz 36 0.540793 2 Cl px
37 -0.452264 2 Cl py 41 0.276103 2 Cl pz
39 0.146528 2 Cl px 40 -0.122542 2 Cl py
44 0.036642 2 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.027854D+00
MO Center= -9.8D-02, 3.5D-02, -5.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.392778 2 Cl s 81 0.393207 4 Cl s
6 0.289753 1 C s 33 -0.228660 2 Cl s
80 -0.228910 4 Cl s 35 0.127116 2 Cl s
82 0.127274 4 Cl s 32 -0.118042 2 Cl s
79 -0.118170 4 Cl s 2 -0.103742 1 C s
Vector 13 Occ=1.000000D+00 E=-9.505952D-01
MO Center= 3.5D-02, -2.4D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482113 2 Cl s 81 -0.481745 4 Cl s
33 -0.279453 2 Cl s 80 0.279238 4 Cl s
35 0.174690 2 Cl s 82 -0.174559 4 Cl s
32 -0.144329 2 Cl s 79 0.144216 4 Cl s
9 -0.094214 1 C pz 51 0.081668 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.359125D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423281 1 C s 34 -0.273741 2 Cl s
81 -0.273778 4 Cl s 35 -0.169244 2 Cl s
82 -0.169258 4 Cl s 10 0.164196 1 C s
33 0.161495 2 Cl s 80 0.161512 4 Cl s
2 -0.135056 1 C s 68 0.129279 3 H s
Vector 15 Occ=1.000000D+00 E=-5.666984D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219089 2 Cl pz 94 -0.200409 4 Cl pz
68 -0.192392 3 H s 7 0.173144 1 C px
8 -0.168284 1 C py 38 -0.141295 2 Cl pz
85 0.129002 4 Cl pz 67 -0.126307 3 H s
9 0.120080 1 C pz 82 -0.113766 4 Cl s
Vector 16 Occ=1.000000D+00 E=-5.353941D-01
MO Center= 1.1D-02, -1.0D-02, 6.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.308623 4 Cl pz 45 0.288787 2 Cl px
9 0.230510 1 C pz 85 0.199164 4 Cl pz
36 -0.184491 2 Cl px 35 0.147269 2 Cl s
82 -0.147132 4 Cl s 91 -0.146957 4 Cl pz
5 0.137981 1 C pz 42 0.135939 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.925586D-01
MO Center= -1.6D-01, 3.1D-04, -7.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266820 2 Cl py 93 0.230191 4 Cl py
92 0.199697 4 Cl px 8 0.190003 1 C py
37 -0.163118 2 Cl py 7 0.158987 1 C px
84 -0.140881 4 Cl py 12 0.129940 1 C py
49 0.129534 2 Cl py 11 0.128713 1 C px
Vector 18 Occ=1.000000D+00 E=-4.154149D-01
MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.384968 2 Cl py 93 -0.383437 4 Cl py
96 -0.235865 4 Cl py 37 -0.234362 2 Cl py
49 0.235289 2 Cl py 84 0.233303 4 Cl py
43 0.178419 2 Cl py 90 -0.177643 4 Cl py
92 -0.152264 4 Cl px 45 0.149603 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.051961D-01
MO Center= 3.5D-02, -6.5D-03, 1.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296931 4 Cl px 45 0.240377 2 Cl px
47 0.232628 2 Cl pz 93 -0.216614 4 Cl py
95 0.191754 4 Cl px 46 -0.187917 2 Cl py
83 -0.182588 4 Cl px 50 0.160809 2 Cl pz
36 -0.149527 2 Cl px 38 -0.141376 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.942938D-01
MO Center= 9.1D-02, -4.3D-02, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.397209 2 Cl pz 92 -0.374539 4 Cl px
50 0.255379 2 Cl pz 95 -0.246557 4 Cl px
38 -0.243176 2 Cl pz 83 0.224701 4 Cl px
44 0.185155 2 Cl pz 89 -0.170615 4 Cl px
93 0.153070 4 Cl py 45 0.137670 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.809859D-01
MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.335011 1 C py 8 0.303579 1 C py
93 -0.242071 4 Cl py 46 -0.229299 2 Cl py
11 0.223214 1 C px 96 -0.206863 4 Cl py
49 -0.201928 2 Cl py 4 0.200197 1 C py
7 0.198406 1 C px 45 -0.178663 2 Cl px
Vector 22 Occ=0.000000D+00 E= 9.591501D-04
MO Center= -1.7D+00, 1.5D+00, -1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.649658 3 H s 14 -2.288751 1 C s
16 -0.949968 1 C py 15 0.765319 1 C px
17 0.579741 1 C pz 10 -0.406599 1 C s
51 -0.333125 2 Cl s 98 -0.334532 4 Cl s
97 -0.223733 4 Cl pz 35 0.220595 2 Cl s
Vector 23 Occ=0.000000D+00 E= 1.709147D-02
MO Center= 3.8D-01, -4.7D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.491285 1 C s 51 -3.492801 2 Cl s
98 -3.493180 4 Cl s 15 1.810436 1 C px
101 1.629967 4 Cl pz 54 -1.128969 2 Cl pz
52 1.112662 2 Cl px 17 1.020273 1 C pz
70 0.884754 3 H s 16 -0.777230 1 C py
Vector 24 Occ=0.000000D+00 E= 3.426839D-02
MO Center= 7.7D-02, -1.4D-04, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.362415 2 Cl s 98 -4.365869 4 Cl s
17 3.182579 1 C pz 101 2.066725 4 Cl pz
52 -1.702071 2 Cl px 15 -1.468860 1 C px
54 0.993671 2 Cl pz 16 0.755617 1 C py
53 0.683091 2 Cl py 35 -0.437402 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.481467D-02
MO Center= 2.3D-01, -4.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.408577 1 C s 10 -2.550593 1 C s
70 -1.827883 3 H s 51 -1.747952 2 Cl s
98 -1.744981 4 Cl s 101 1.015738 4 Cl pz
52 0.917522 2 Cl px 97 -0.606393 4 Cl pz
53 -0.540086 2 Cl py 48 -0.531812 2 Cl px
Vector 26 Occ=0.000000D+00 E= 6.465651D-02
MO Center= -2.3D-01, 4.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.031871 1 C s 51 -1.640856 2 Cl s
98 -1.640726 4 Cl s 15 1.131561 1 C px
52 0.550630 2 Cl px 100 0.495233 4 Cl py
17 0.484732 1 C pz 101 0.402303 4 Cl pz
53 0.345387 2 Cl py 49 -0.327017 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.264815D-02
MO Center= -5.4D-01, 2.2D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.360791 1 C pz 51 1.309087 2 Cl s
98 -1.311872 4 Cl s 15 -0.627123 1 C px
99 -0.606261 4 Cl px 52 0.532211 2 Cl px
54 0.423905 2 Cl pz 100 0.362526 4 Cl py
95 0.331925 4 Cl px 53 -0.324345 2 Cl py
Vector 28 Occ=0.000000D+00 E= 9.312702D-02
MO Center= 6.4D-02, -1.8D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.358472 1 C s 51 -4.538683 2 Cl s
98 -4.538680 4 Cl s 15 3.416114 1 C px
17 1.876136 1 C pz 54 -1.568829 2 Cl pz
10 -1.543892 1 C s 99 -1.330556 4 Cl px
16 -1.261234 1 C py 101 0.714584 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.786948D-02
MO Center= 1.0D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.335634 2 Cl py 100 -1.290334 4 Cl py
99 -0.647861 4 Cl px 49 -0.572608 2 Cl py
52 0.558204 2 Cl px 96 0.545116 4 Cl py
95 0.253860 4 Cl px 48 -0.200077 2 Cl px
101 0.130329 4 Cl pz 97 -0.085905 4 Cl pz
Vector 30 Occ=0.000000D+00 E= 1.014703D-01
MO Center= -3.9D-02, 4.1D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.542554 2 Cl s 98 2.542980 4 Cl s
14 -2.056559 1 C s 15 -2.000678 1 C px
70 -2.003645 3 H s 10 -1.392496 1 C s
100 1.192891 4 Cl py 53 1.094716 2 Cl py
17 -0.772557 1 C pz 50 0.681277 2 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.109184D-01
MO Center= -5.2D-01, -7.4D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.058039 1 C py 14 -1.634309 1 C s
51 1.450676 2 Cl s 53 -1.217703 2 Cl py
100 -1.045771 4 Cl py 98 0.899852 4 Cl s
99 -0.667260 4 Cl px 50 0.599957 2 Cl pz
54 -0.602013 2 Cl pz 70 -0.578718 3 H s
Vector 32 Occ=0.000000D+00 E= 1.109566D-01
MO Center= -5.3D-01, 2.2D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.075692 1 C pz 98 -2.917855 4 Cl s
51 2.679484 2 Cl s 15 -1.441718 1 C px
54 -1.169083 2 Cl pz 99 1.129431 4 Cl px
97 0.972515 4 Cl pz 13 0.668076 1 C pz
48 -0.650485 2 Cl px 82 -0.544085 4 Cl s
Vector 33 Occ=0.000000D+00 E= 1.363507D-01
MO Center= 5.7D-01, -2.2D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.493129 1 C pz 51 2.654656 2 Cl s
98 -2.642954 4 Cl s 99 1.855183 4 Cl px
15 -1.617498 1 C px 52 -1.570405 2 Cl px
54 -1.242066 2 Cl pz 13 -0.885445 1 C pz
16 0.833407 1 C py 48 0.803677 2 Cl px
Vector 34 Occ=0.000000D+00 E= 1.434863D-01
MO Center= -1.3D+00, 1.1D+00, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.651851 3 H s 16 -4.259078 1 C py
15 3.627984 1 C px 14 -3.357789 1 C s
51 -3.341359 2 Cl s 98 -3.345629 4 Cl s
17 2.689946 1 C pz 10 1.383776 1 C s
35 1.212558 2 Cl s 82 1.213610 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.565927D-01
MO Center= -9.3D-02, 7.3D-03, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.684566 1 C s 51 -11.268528 2 Cl s
98 -11.269864 4 Cl s 101 3.973467 4 Cl pz
52 3.003834 2 Cl px 35 2.558634 2 Cl s
82 2.558888 4 Cl s 15 2.538540 1 C px
70 -2.494863 3 H s 54 -2.140554 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.914882D-01
MO Center= -3.1D-01, 9.4D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.401444 2 Cl s 98 -13.410049 4 Cl s
17 7.693156 1 C pz 101 4.202349 4 Cl pz
52 -3.754458 2 Cl px 15 -3.548185 1 C px
35 -3.393564 2 Cl s 82 3.394992 4 Cl s
16 1.822878 1 C py 54 1.578408 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.950136D-01
MO Center= -8.8D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.716226 3 H s 16 -3.443034 1 C py
10 -2.845987 1 C s 70 2.803661 3 H s
15 2.330584 1 C px 51 -2.062443 2 Cl s
98 -2.041648 4 Cl s 17 1.886704 1 C pz
14 -1.257406 1 C s 12 -0.964321 1 C py
Vector 38 Occ=0.000000D+00 E= 3.781428D-01
MO Center= 5.2D-02, -1.1D-02, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.104674 1 C s 10 3.207640 1 C s
69 -2.112001 3 H s 51 -1.865607 2 Cl s
98 -1.866796 4 Cl s 35 1.827146 2 Cl s
82 1.828641 4 Cl s 6 -1.375564 1 C s
101 1.250372 4 Cl pz 52 1.093336 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.988609D-01
MO Center= -6.8D-02, 1.6D-01, -6.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.819493 2 Cl s 82 -1.818169 4 Cl s
97 1.266597 4 Cl pz 101 -1.245119 4 Cl pz
54 -1.116087 2 Cl pz 48 -0.940923 2 Cl px
50 0.847893 2 Cl pz 51 -0.842535 2 Cl s
98 0.841153 4 Cl s 52 0.715388 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.127624D-01
MO Center= -2.4D-02, -1.2D-01, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.619782 2 Cl s 82 -0.619069 4 Cl s
49 0.609945 2 Cl py 97 0.578922 4 Cl pz
112 -0.538911 4 Cl dyz 54 -0.513945 2 Cl pz
101 -0.508876 4 Cl pz 62 0.484087 2 Cl dxy
28 0.459164 1 C dyz 53 -0.460235 2 Cl py
Vector 41 Occ=0.000000D+00 E= 4.157361D-01
MO Center= -1.2D-01, -1.6D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.852777 1 C s 14 -6.382998 1 C s
6 -3.771021 1 C s 24 -2.120297 1 C dxx
27 -1.965216 1 C dyy 70 1.946047 3 H s
29 -1.933990 1 C dzz 97 1.546615 4 Cl pz
11 1.267544 1 C px 51 1.225148 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.468096D-01
MO Center= -1.1D-01, 1.5D-01, -8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.273829 2 Cl s 82 -2.272800 4 Cl s
69 -2.258042 3 H s 70 -2.253977 3 H s
16 2.143916 1 C py 15 -1.668158 1 C px
51 1.574153 2 Cl s 98 1.574290 4 Cl s
17 -1.279787 1 C pz 50 -1.192670 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.533389D-01
MO Center= 1.3D-02, -2.5D-02, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.843158 1 C s 97 1.419183 4 Cl pz
15 1.069228 1 C px 51 -1.065150 2 Cl s
98 -1.065173 4 Cl s 48 1.014846 2 Cl px
49 -0.967954 2 Cl py 70 0.972038 3 H s
35 -0.944472 2 Cl s 82 -0.944566 4 Cl s
Vector 44 Occ=0.000000D+00 E= 4.568372D-01
MO Center= 5.1D-01, 7.4D-02, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.995009 1 C s 51 -1.760470 2 Cl s
98 -1.760905 4 Cl s 35 1.463207 2 Cl s
82 1.462175 4 Cl s 95 1.326025 4 Cl px
15 1.003420 1 C px 48 0.986717 2 Cl px
49 0.864704 2 Cl py 10 0.837348 1 C s
Vector 45 Occ=0.000000D+00 E= 4.614306D-01
MO Center= -1.7D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.377295 2 Cl s 98 -2.386753 4 Cl s
13 1.565029 1 C pz 50 1.414324 2 Cl pz
97 1.343145 4 Cl pz 17 0.986466 1 C pz
11 -0.722906 1 C px 48 -0.654942 2 Cl px
95 -0.615347 4 Cl px 99 0.572802 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.642255D-01
MO Center= 2.1D-02, -5.7D-02, 2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.807875 1 C s 70 -2.940953 3 H s
69 -2.244260 3 H s 51 -2.010235 2 Cl s
98 -2.001702 4 Cl s 16 1.544899 1 C py
35 1.004970 2 Cl s 82 1.002029 4 Cl s
96 -0.721359 4 Cl py 49 -0.680614 2 Cl py
Vector 47 Occ=0.000000D+00 E= 4.739611D-01
MO Center= 4.8D-01, -2.4D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.604159 1 C pz 48 -1.575580 2 Cl px
97 1.346099 4 Cl pz 95 1.113208 4 Cl px
49 1.071291 2 Cl py 99 -0.914255 4 Cl px
96 -0.833545 4 Cl py 52 0.785266 2 Cl px
11 -0.740023 1 C px 54 0.684663 2 Cl pz
Vector 48 Occ=0.000000D+00 E= 4.856342D-01
MO Center= 9.3D-02, -2.3D-02, 4.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.029864 2 Cl px 95 -0.951004 4 Cl px
96 -0.922668 4 Cl py 49 0.882468 2 Cl py
99 0.703021 4 Cl px 53 -0.649775 2 Cl py
52 -0.634619 2 Cl px 100 0.613962 4 Cl py
65 -0.585969 2 Cl dyz 46 -0.457637 2 Cl py
Vector 49 Occ=0.000000D+00 E= 5.088634D-01
MO Center= -3.2D-01, 7.0D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.819511 2 Cl s 98 -3.817002 4 Cl s
10 3.767288 1 C s 14 3.408140 1 C s
35 2.079706 2 Cl s 82 2.077109 4 Cl s
70 2.058648 3 H s 15 2.047693 1 C px
6 -1.442466 1 C s 17 1.183933 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.140711D-01
MO Center= -2.5D-01, -5.8D-02, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.127324 1 C py 51 0.905126 2 Cl s
98 0.906514 4 Cl s 12 -0.796789 1 C py
14 -0.650889 1 C s 11 -0.633275 1 C px
70 -0.587881 3 H s 69 -0.506393 3 H s
68 0.495074 3 H s 61 0.444907 2 Cl dxx
Vector 51 Occ=0.000000D+00 E= 5.303785D-01
MO Center= 8.6D-02, 4.6D-02, 2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.185793 2 Cl s 98 -5.190373 4 Cl s
35 -2.841165 2 Cl s 82 2.842430 4 Cl s
17 2.299401 1 C pz 101 1.402827 4 Cl pz
13 1.289693 1 C pz 34 1.162935 2 Cl s
81 -1.163532 4 Cl s 52 -1.148864 2 Cl px
Vector 52 Occ=0.000000D+00 E= 5.362655D-01
MO Center= 1.3D-01, -1.9D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.709259 2 Cl s 98 -1.709739 4 Cl s
49 0.976685 2 Cl py 35 -0.940171 2 Cl s
82 0.939804 4 Cl s 96 -0.881012 4 Cl py
17 0.766615 1 C pz 65 0.764215 2 Cl dyz
52 -0.620019 2 Cl px 108 -0.550021 4 Cl dxx
Vector 53 Occ=0.000000D+00 E= 5.570428D-01
MO Center= -1.2D+00, 6.9D-01, -7.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.166688 1 C s 14 -6.241558 1 C s
69 -4.371747 3 H s 35 -3.273268 2 Cl s
82 -3.271638 4 Cl s 51 3.233144 2 Cl s
98 3.233625 4 Cl s 6 -2.423968 1 C s
11 -1.833239 1 C px 12 1.735271 1 C py
Vector 54 Occ=0.000000D+00 E= 5.740365D-01
MO Center= -7.5D-01, 2.5D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.798439 1 C s 35 1.687119 2 Cl s
82 1.686847 4 Cl s 69 -1.678368 3 H s
51 -1.492979 2 Cl s 98 -1.492314 4 Cl s
10 1.389584 1 C s 12 1.396163 1 C py
52 0.712833 2 Cl px 34 -0.640219 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.317613D-01
MO Center= -1.9D-01, 1.7D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.988875 1 C s 35 8.752775 2 Cl s
82 8.740720 4 Cl s 10 -6.732596 1 C s
51 -5.784685 2 Cl s 98 -5.775629 4 Cl s
34 -2.973154 2 Cl s 81 -2.968824 4 Cl s
6 2.278835 1 C s 101 1.954957 4 Cl pz
Vector 56 Occ=0.000000D+00 E= 6.410077D-01
MO Center= 9.6D-03, -9.2D-03, 8.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.838008 2 Cl s 82 -8.854312 4 Cl s
51 -6.539775 2 Cl s 98 6.551088 4 Cl s
17 -3.381471 1 C pz 34 -3.121922 2 Cl s
81 3.127423 4 Cl s 101 -2.190714 4 Cl pz
13 2.060698 1 C pz 61 -1.872211 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.168889D-01
MO Center= -2.6D-01, 1.7D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.905465 2 Cl s 82 -3.906692 4 Cl s
51 -3.252765 2 Cl s 98 3.253862 4 Cl s
17 -2.319087 1 C pz 13 2.077732 1 C pz
52 1.197629 2 Cl px 34 -1.172122 2 Cl s
81 1.172476 4 Cl s 95 1.105446 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.902039D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.247585 1 C py 68 -1.927465 3 H s
70 1.449686 3 H s 16 -1.402289 1 C py
10 1.394201 1 C s 35 1.223746 2 Cl s
82 1.224202 4 Cl s 112 0.963463 4 Cl dyz
13 -0.866500 1 C pz 96 -0.848113 4 Cl py
Vector 59 Occ=0.000000D+00 E= 8.223296D-01
MO Center= -6.5D-02, -1.3D-02, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.967765 2 Cl s 82 1.961068 4 Cl s
14 1.927626 1 C s 6 -1.608631 1 C s
68 1.549914 3 H s 11 1.156065 1 C px
10 1.085669 1 C s 27 -1.027240 1 C dyy
12 -0.970885 1 C py 34 -0.912097 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.813533D-01
MO Center= -1.1D-01, 3.1D-02, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.466989 2 Cl s 82 -4.466030 4 Cl s
34 -1.853850 2 Cl s 81 1.853780 4 Cl s
51 -1.590244 2 Cl s 98 1.590273 4 Cl s
111 1.412032 4 Cl dyy 97 1.307253 4 Cl pz
64 -1.300717 2 Cl dyy 108 1.299029 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.282439D-01
MO Center= -4.2D-01, 4.7D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.914309 1 C s 35 -4.704795 2 Cl s
82 -4.705145 4 Cl s 11 2.673158 1 C px
14 -2.100127 1 C s 34 1.444533 2 Cl s
81 1.444657 4 Cl s 51 1.382121 2 Cl s
98 1.381958 4 Cl s 13 1.279879 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.517782D-01
MO Center= -6.1D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.916027 2 Cl s 82 -3.919746 4 Cl s
13 1.986515 1 C pz 34 -1.294698 2 Cl s
81 1.295838 4 Cl s 51 -1.216848 2 Cl s
98 1.217854 4 Cl s 48 -1.049921 2 Cl px
64 -1.027641 2 Cl dyy 28 -0.977256 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.059090D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.548110 1 C s 35 -4.059037 2 Cl s
82 -4.061604 4 Cl s 14 -3.550871 1 C s
25 -2.071476 1 C dxy 68 -1.909881 3 H s
6 -1.464215 1 C s 34 1.328491 2 Cl s
81 1.329231 4 Cl s 24 -1.184468 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.155875D+00
MO Center= -4.8D-01, 2.3D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.742179 1 C s 35 -4.658044 2 Cl s
82 -4.653147 4 Cl s 14 -3.891751 1 C s
27 -2.794483 1 C dyy 6 -2.148663 1 C s
51 1.858068 2 Cl s 98 1.856659 4 Cl s
11 1.846069 1 C px 12 -1.330032 1 C py
Vector 65 Occ=0.000000D+00 E= 1.197113D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.125769 2 Cl s 82 -5.131273 4 Cl s
13 4.223494 1 C pz 11 -1.948280 1 C px
26 1.655380 1 C dxz 97 1.630823 4 Cl pz
48 -1.390480 2 Cl px 34 -1.359961 2 Cl s
81 1.361081 4 Cl s 51 -1.097979 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.243549D+00
MO Center= -3.8D-01, 8.2D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.313209 1 C s 26 -2.503198 1 C dxz
35 -2.232599 2 Cl s 82 -2.229858 4 Cl s
24 -2.112606 1 C dxx 68 2.104029 3 H s
6 -1.959433 1 C s 27 -1.952118 1 C dyy
69 -1.529944 3 H s 28 1.378863 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.332938D+00
MO Center= -7.3D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.973079 1 C dyz 26 -1.788556 1 C dxz
29 -1.770645 1 C dzz 25 -1.725312 1 C dxy
76 -1.274447 3 H pz 24 1.205626 1 C dxx
63 1.120893 2 Cl dxz 113 1.093330 4 Cl dzz
94 -1.005794 4 Cl pz 13 -0.879093 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.404395D+00
MO Center= -6.7D-01, 1.7D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.072612 1 C s 68 4.278645 3 H s
6 -4.120479 1 C s 29 -3.485749 1 C dzz
24 -3.286093 1 C dxx 27 -3.198819 1 C dyy
25 2.114295 1 C dxy 75 -1.956966 3 H py
69 1.908473 3 H s 35 1.671044 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.483095D+00
MO Center= -1.1D+00, 6.5D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.326831 1 C s 29 -2.857071 1 C dzz
68 -2.724386 3 H s 14 -2.653237 1 C s
69 -2.539785 3 H s 24 -2.118009 1 C dxx
27 -1.721832 1 C dyy 11 -1.479540 1 C px
12 1.435395 1 C py 26 1.360464 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.753599D+00
MO Center= 1.6D-01, -7.2D-02, 9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.428709 2 Cl s 82 -11.425078 4 Cl s
51 -5.039879 2 Cl s 98 5.039503 4 Cl s
61 -3.584472 2 Cl dxx 64 -3.574644 2 Cl dyy
111 3.562425 4 Cl dyy 113 3.577849 4 Cl dzz
66 -3.529556 2 Cl dzz 108 3.544557 4 Cl dxx
Vector 71 Occ=0.000000D+00 E= 1.775307D+00
MO Center= 1.3D-01, -6.3D-02, 7.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.106559 2 Cl s 82 11.112811 4 Cl s
14 7.009960 1 C s 10 -5.603719 1 C s
51 -4.362035 2 Cl s 98 -4.365530 4 Cl s
113 -3.641213 4 Cl dzz 61 -3.547846 2 Cl dxx
66 -3.527891 2 Cl dzz 64 -3.429841 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.249424D+00
MO Center= 6.2D-02, -4.1D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.302405 2 Cl py 93 -1.263509 4 Cl py
43 1.230247 2 Cl py 90 1.190517 4 Cl py
49 0.723085 2 Cl py 96 0.714077 4 Cl py
92 -0.634394 4 Cl px 89 0.601981 4 Cl px
14 -0.580457 1 C s 45 -0.557047 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267143D+00
MO Center= 1.5D-01, -7.3D-02, 8.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.420590 4 Cl px 89 1.322473 4 Cl px
47 1.023273 2 Cl pz 44 -0.906157 2 Cl pz
95 0.910094 4 Cl px 42 -0.845130 2 Cl px
45 0.844553 2 Cl px 46 0.668726 2 Cl py
48 -0.644152 2 Cl px 43 -0.591749 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.303993D+00
MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.429408 4 Cl py 90 -1.283601 4 Cl py
46 -1.118911 2 Cl py 43 1.042794 2 Cl py
47 0.980493 2 Cl pz 44 -0.824904 2 Cl pz
96 -0.821994 4 Cl py 49 0.676713 2 Cl py
50 -0.532396 2 Cl pz 84 0.500602 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.316736D+00
MO Center= 1.3D-01, -4.4D-02, 7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.226337 4 Cl px 89 -1.115098 4 Cl px
47 1.092185 2 Cl pz 44 -1.037720 2 Cl pz
68 0.842492 3 H s 45 0.751684 2 Cl px
95 -0.688920 4 Cl px 50 -0.674147 2 Cl pz
42 -0.629117 2 Cl px 93 -0.630530 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.361718D+00
MO Center= 1.3D-01, -8.2D-02, 7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.245049 4 Cl pz 45 -1.047518 2 Cl px
91 -1.037619 4 Cl pz 42 0.881646 2 Cl px
46 0.623244 2 Cl py 97 -0.612601 4 Cl pz
13 0.599229 1 C pz 57 -0.582148 2 Cl dxz
43 -0.529639 2 Cl py 48 0.488952 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.376676D+00
MO Center= 7.6D-02, -1.4D-02, 3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.787573 1 C s 68 1.305694 3 H s
103 0.886004 4 Cl dxy 45 0.762589 2 Cl px
94 0.716010 4 Cl pz 56 0.650024 2 Cl dxy
42 -0.638313 2 Cl px 69 -0.599608 3 H s
91 -0.600032 4 Cl pz 109 -0.571930 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.391775D+00
MO Center= 1.8D-01, -9.4D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.898251 2 Cl dyz 103 0.621685 4 Cl dxy
105 -0.609009 4 Cl dyy 65 -0.601280 2 Cl dyz
102 0.537104 4 Cl dxx 68 0.482670 3 H s
111 0.435621 4 Cl dyy 58 -0.422315 2 Cl dyy
57 0.418729 2 Cl dxz 109 -0.409034 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.394176D+00
MO Center= 7.8D-02, -3.8D-02, 3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.161023 2 Cl dyz 103 -0.955137 4 Cl dxy
65 -0.736875 2 Cl dyz 109 0.618832 4 Cl dxy
105 0.423102 4 Cl dyy 56 0.398711 2 Cl dxy
102 -0.397209 4 Cl dxx 46 0.388492 2 Cl py
57 0.386629 2 Cl dxz 93 -0.386987 4 Cl py
Vector 80 Occ=0.000000D+00 E= 2.408619D+00
MO Center= 1.0D-01, -6.2D-02, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.830764 2 Cl s 94 -0.827735 4 Cl pz
98 -0.830533 4 Cl s 17 0.724842 1 C pz
103 -0.688984 4 Cl dxy 47 -0.669413 2 Cl pz
57 -0.612964 2 Cl dxz 91 0.586764 4 Cl pz
56 0.544233 2 Cl dxy 45 0.534964 2 Cl px
Vector 81 Occ=0.000000D+00 E= 2.454735D+00
MO Center= -3.1D-02, 1.0D-01, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.343885 1 C s 68 -1.003885 3 H s
57 -0.875419 2 Cl dxz 94 -0.874771 4 Cl pz
35 -0.854253 2 Cl s 82 -0.854209 4 Cl s
70 0.727321 3 H s 103 0.687069 4 Cl dxy
45 -0.677223 2 Cl px 91 0.662593 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.489386D+00
MO Center= 1.1D-01, -6.8D-02, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.141509 4 Cl dyz 112 -1.025977 4 Cl dyz
56 -0.880030 2 Cl dxy 62 0.764209 2 Cl dxy
28 -0.711769 1 C dyz 104 0.622701 4 Cl dxz
110 -0.507745 4 Cl dxz 59 0.475014 2 Cl dyz
55 -0.471122 2 Cl dxx 61 0.461147 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.526655D+00
MO Center= 9.6D-02, -3.2D-02, 5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.005764 4 Cl dyz 104 0.897728 4 Cl dxz
112 -0.862315 4 Cl dyz 110 -0.835135 4 Cl dxz
59 -0.814545 2 Cl dyz 65 0.691413 2 Cl dyz
10 -0.589701 1 C s 12 -0.575657 1 C py
55 0.541327 2 Cl dxx 61 -0.527300 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.543858D+00
MO Center= 6.3D-02, -2.9D-02, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.776196 3 H s 10 1.665083 1 C s
35 -1.633547 2 Cl s 82 -1.635471 4 Cl s
66 0.900255 2 Cl dzz 56 -0.773085 2 Cl dxy
6 -0.726302 1 C s 108 0.700711 4 Cl dxx
69 -0.685840 3 H s 24 -0.663553 1 C dxx
Vector 85 Occ=0.000000D+00 E= 2.564647D+00
MO Center= 1.4D-01, -3.8D-02, 7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.020619 4 Cl dxz 110 -0.848712 4 Cl dxz
35 -0.693940 2 Cl s 63 0.692805 2 Cl dxz
82 0.692937 4 Cl s 57 -0.679720 2 Cl dxz
60 0.674641 2 Cl dzz 106 -0.669954 4 Cl dyz
112 0.626986 4 Cl dyz 64 0.554606 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.715671D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.746495 1 C s 68 -1.194242 3 H s
14 -1.176364 1 C s 8 -0.988482 1 C py
12 0.983416 1 C py 7 -0.930986 1 C px
4 0.866783 1 C py 35 -0.804879 2 Cl s
82 -0.787245 4 Cl s 3 0.720964 1 C px
Vector 87 Occ=0.000000D+00 E= 2.730140D+00
MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.738138 2 Cl s 82 -4.740648 4 Cl s
13 2.347553 1 C pz 111 1.283272 4 Cl dyy
108 1.218995 4 Cl dxx 34 -1.212261 2 Cl s
81 1.213018 4 Cl s 94 1.095646 4 Cl pz
11 -1.083032 1 C px 64 -1.084232 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.758882D+00
MO Center= -4.9D-01, 2.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.077578 3 H s 35 2.809033 2 Cl s
82 2.808964 4 Cl s 10 -2.240365 1 C s
11 -1.677854 1 C px 12 1.245604 1 C py
6 1.138970 1 C s 13 -1.070766 1 C pz
67 1.028355 3 H s 63 -0.931714 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.985114D+00
MO Center= -4.2D-01, 2.1D-01, -2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.589011 2 Cl s 68 -2.600107 3 H s
82 -2.590832 4 Cl s 10 2.559350 1 C s
94 1.954682 4 Cl pz 29 1.834137 1 C dzz
45 1.527571 2 Cl px 6 1.392194 1 C s
14 -1.340047 1 C s 91 -1.014937 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.183563D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.730408 1 C s 68 -2.673369 3 H s
35 -1.600322 2 Cl s 82 -1.600927 4 Cl s
14 -1.588051 1 C s 25 -1.551469 1 C dxy
19 1.271917 1 C dxy 26 0.924759 1 C dxz
28 -0.871414 1 C dyz 7 -0.757974 1 C px
Vector 91 Occ=0.000000D+00 E= 3.250515D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.488541 3 H s 6 -1.196268 1 C s
27 -1.174088 1 C dyy 11 1.073797 1 C px
29 -0.861311 1 C dzz 25 0.829791 1 C dxy
20 -0.781984 1 C dxz 18 -0.746054 1 C dxx
35 -0.738181 2 Cl s 82 -0.740700 4 Cl s
Vector 92 Occ=0.000000D+00 E= 3.252026D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.687602 1 C pz 94 1.423250 4 Cl pz
45 -1.119532 2 Cl px 28 -1.079217 1 C dyz
113 -0.981191 4 Cl dzz 5 -0.969123 1 C pz
29 0.952217 1 C dzz 26 0.942348 1 C dxz
22 0.927200 1 C dyz 25 0.925713 1 C dxy
Vector 93 Occ=0.000000D+00 E= 3.286791D+00
MO Center= -5.9D-01, 2.1D-01, -3.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.245592 1 C dxz 22 1.195484 1 C dyz
35 -1.105547 2 Cl s 82 1.105124 4 Cl s
9 -1.015857 1 C pz 13 -0.996918 1 C pz
20 0.943571 1 C dxz 94 -0.894030 4 Cl pz
28 -0.778312 1 C dyz 24 0.688658 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.440046D+00
MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.753340 3 H s 10 2.653664 1 C s
6 -2.540359 1 C s 27 -1.898707 1 C dyy
8 -1.652175 1 C py 26 -1.645297 1 C dxz
24 -1.570656 1 C dxx 28 1.355037 1 C dyz
7 1.290599 1 C px 35 -1.231138 2 Cl s
Vector 95 Occ=0.000000D+00 E= 3.462886D+00
MO Center= -5.7D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.616646 1 C px 68 1.350712 3 H s
8 -1.309376 1 C py 94 1.167606 4 Cl pz
113 -1.128687 4 Cl dzz 69 1.081068 3 H s
9 1.067171 1 C pz 45 0.834418 2 Cl px
75 -0.797286 3 H py 3 -0.752284 1 C px
Vector 96 Occ=0.000000D+00 E= 3.465050D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.514599 2 Cl s 82 -1.505777 4 Cl s
20 -0.927451 1 C dxz 113 0.893749 4 Cl dzz
9 -0.875232 1 C pz 34 0.873778 2 Cl s
81 -0.864691 4 Cl s 23 -0.763112 1 C dzz
51 -0.753635 2 Cl s 61 -0.753100 2 Cl dxx
Vector 97 Occ=0.000000D+00 E= 3.916344D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.849307 3 H px 72 0.816762 3 H py
74 -0.695993 3 H px 75 -0.673675 3 H py
14 0.608638 1 C s 10 0.518280 1 C s
24 -0.393382 1 C dxx 11 0.354114 1 C px
51 -0.353582 2 Cl s 98 -0.353890 4 Cl s
Vector 98 Occ=0.000000D+00 E= 3.984699D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.145694 1 C pz 34 -1.090880 2 Cl s
81 1.092061 4 Cl s 73 1.074498 3 H pz
76 -1.053297 3 H pz 28 0.641044 1 C dyz
11 -0.528785 1 C px 22 -0.513758 1 C dyz
71 -0.496236 3 H px 74 0.486428 3 H px
Vector 99 Occ=0.000000D+00 E= 4.485700D+00
MO Center= 1.5D-02, 2.3D-02, 1.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.345169 2 Cl s 82 7.344326 4 Cl s
34 4.722676 2 Cl s 81 4.721453 4 Cl s
14 3.600902 1 C s 113 -3.074026 4 Cl dzz
61 -2.983616 2 Cl dxx 66 -2.978470 2 Cl dzz
108 -2.891437 4 Cl dxx 64 -2.874126 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.564064D+00
MO Center= 1.1D-01, -4.1D-02, 5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.177422 2 Cl s 82 -8.178197 4 Cl s
34 4.723669 2 Cl s 81 -4.723520 4 Cl s
108 3.097219 4 Cl dxx 111 3.104141 4 Cl dyy
64 -3.078200 2 Cl dyy 66 -3.030148 2 Cl dzz
61 -2.969395 2 Cl dxx 113 2.876835 4 Cl dzz
Vector 101 Occ=0.000000D+00 E= 4.692582D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.566960 2 Cl s 82 2.570908 4 Cl s
10 -1.920051 1 C s 34 1.657826 2 Cl s
81 1.659707 4 Cl s 69 1.179430 3 H s
111 -0.996284 4 Cl dyy 64 -0.969420 2 Cl dyy
108 -0.970980 4 Cl dxx 19 -0.933405 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.572990D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.680220 1 C s 10 6.592973 1 C s
18 -3.212838 1 C dxx 21 -3.207022 1 C dyy
23 -3.217475 1 C dzz 24 -2.497979 1 C dxx
27 -2.500785 1 C dyy 29 -2.506629 1 C dzz
2 -1.857344 1 C s 14 -1.649010 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433622D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.410446 2 Cl s 81 3.411262 4 Cl s
35 3.340036 2 Cl s 82 3.341282 4 Cl s
32 -2.229074 2 Cl s 79 -2.229656 4 Cl s
55 -1.805429 2 Cl dxx 58 -1.804976 2 Cl dyy
60 -1.803926 2 Cl dzz 102 -1.804087 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.436736D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.509476 2 Cl s 82 -3.508877 4 Cl s
34 3.393707 2 Cl s 81 -3.392794 4 Cl s
32 -2.231150 2 Cl s 79 2.230571 4 Cl s
55 -1.821381 2 Cl dxx 58 -1.816419 2 Cl dyy
60 -1.818429 2 Cl dzz 107 1.824860 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588594D+01
MO Center= 1.4D-01, -6.2D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.249870 2 Cl py 37 2.226483 2 Cl py
87 2.221565 4 Cl py 84 2.198470 4 Cl py
43 -1.577945 2 Cl py 90 -1.558034 4 Cl py
86 0.978182 4 Cl px 83 0.968039 4 Cl px
39 0.924321 2 Cl px 36 0.914731 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591357D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.326594 4 Cl px 83 2.302916 4 Cl px
89 -1.634907 4 Cl px 39 -1.538653 2 Cl px
41 -1.532909 2 Cl pz 36 -1.523053 2 Cl px
38 -1.517235 2 Cl pz 40 -1.098542 2 Cl py
37 -1.087436 2 Cl py 42 1.081013 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599137D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.336678 4 Cl py 84 2.314692 4 Cl py
40 -1.955059 2 Cl py 37 -1.936594 2 Cl py
90 -1.653555 4 Cl py 41 1.456791 2 Cl pz
38 1.443129 2 Cl pz 43 1.381686 2 Cl py
44 -1.033151 2 Cl pz 93 0.889823 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.609956D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.239261 4 Cl px 83 2.220422 4 Cl px
41 1.935352 2 Cl pz 38 1.918913 2 Cl pz
89 -1.597980 4 Cl px 39 1.393525 2 Cl px
36 1.381983 2 Cl px 44 -1.377975 2 Cl pz
42 -0.998195 2 Cl px 87 -0.978549 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.677900D+01
MO Center= 1.2D-01, -5.6D-02, 6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.478026 4 Cl pz 88 2.482119 4 Cl pz
36 -1.928617 2 Cl px 39 -1.931765 2 Cl px
91 -1.888130 4 Cl pz 42 1.469292 2 Cl px
94 1.318148 4 Cl pz 38 1.236439 2 Cl pz
41 1.238465 2 Cl pz 45 -1.020852 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.746101D+01
MO Center= 1.3D-01, -5.6D-02, 7.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.533377 4 Cl pz 88 2.523526 4 Cl pz
91 -1.999957 4 Cl pz 36 1.850567 2 Cl px
39 1.843264 2 Cl px 38 -1.552268 2 Cl pz
41 -1.546407 2 Cl pz 94 1.527186 4 Cl pz
42 -1.462923 2 Cl px 44 1.222244 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.396739D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.696728 1 C s 6 5.340687 1 C s
2 -4.386292 1 C s 29 -2.780466 1 C dzz
24 -2.707619 1 C dxx 27 -2.663776 1 C dyy
18 -2.633836 1 C dxx 23 -2.640281 1 C dzz
21 -2.626561 1 C dyy 1 2.513745 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213412D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398733 2 Cl s 78 1.399189 4 Cl s
32 -1.246441 2 Cl s 79 -1.246849 4 Cl s
30 -1.099598 2 Cl s 77 -1.099957 4 Cl s
34 0.776590 2 Cl s 81 0.776825 4 Cl s
35 0.770551 2 Cl s 82 0.770886 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213661D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399390 2 Cl s 78 -1.398934 4 Cl s
32 -1.247982 2 Cl s 79 1.247577 4 Cl s
30 -1.099999 2 Cl s 77 1.099640 4 Cl s
35 0.801894 2 Cl s 82 -0.801703 4 Cl s
34 0.771219 2 Cl s 81 -0.770959 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027035D+02
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653960 4 Cl s 77 0.411440 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027035D+02
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653960 2 Cl s 30 0.411440 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066047D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566521 1 C s 2 0.452984 1 C s
10 0.050811 1 C s 6 0.031160 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845196D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.611563 4 Cl s 79 0.494833 4 Cl s
78 -0.325221 4 Cl s 77 -0.121118 4 Cl s
33 -0.072434 2 Cl s 32 -0.058573 2 Cl s
31 0.038499 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845163D+00
MO Center= 7.3D-01, -3.6D-01, -1.2D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.611555 2 Cl s 32 0.494835 2 Cl s
31 -0.325222 2 Cl s 30 -0.121118 2 Cl s
80 0.072363 4 Cl s 79 0.058587 4 Cl s
78 -0.038502 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570669D+00
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.237219 4 Cl pz 88 0.335390 4 Cl pz
91 0.046226 4 Cl pz 83 0.040244 4 Cl px
Vector 7 Occ=1.000000D+00 E=-7.570637D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.926988 2 Cl px 38 -0.683504 2 Cl pz
37 -0.453712 2 Cl py 39 0.251292 2 Cl px
41 -0.185287 2 Cl pz 40 -0.122992 2 Cl py
42 0.034710 2 Cl px 85 0.026692 4 Cl pz
44 -0.025530 2 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.563387D+00
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.066409 4 Cl px 84 -0.630055 4 Cl py
86 0.288943 4 Cl px 87 -0.170714 4 Cl py
89 0.038382 4 Cl px 85 -0.033507 4 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.563356D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.030574 2 Cl pz 36 0.575153 2 Cl px
37 -0.377409 2 Cl py 41 0.279235 2 Cl pz
39 0.155837 2 Cl px 40 -0.102259 2 Cl py
44 0.037075 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.562164D+00
MO Center= -4.7D-01, 2.5D-01, 1.4D+00, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.066597 4 Cl py 83 0.629411 4 Cl px
87 0.288968 4 Cl py 86 0.170523 4 Cl px
90 0.038748 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.562133D+00
MO Center= 7.5D-01, -3.7D-01, -1.2D+00, r^2= 6.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.089039 2 Cl py 36 0.585773 2 Cl px
40 0.295048 2 Cl py 39 0.158701 2 Cl px
38 0.071862 2 Cl pz 43 0.039509 2 Cl py
Vector 12 Occ=1.000000D+00 E=-1.012569D+00
MO Center= -6.1D-02, 3.1D-02, -3.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.406802 2 Cl s 81 0.407259 4 Cl s
6 0.246605 1 C s 33 -0.237409 2 Cl s
80 -0.237677 4 Cl s 35 0.139032 2 Cl s
82 0.139208 4 Cl s 32 -0.122525 2 Cl s
79 -0.122661 4 Cl s 2 -0.092182 1 C s
Vector 13 Occ=1.000000D+00 E=-9.437989D-01
MO Center= 3.9D-02, -2.2D-02, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.483044 2 Cl s 81 -0.482636 4 Cl s
33 -0.280692 2 Cl s 80 0.280453 4 Cl s
35 0.180534 2 Cl s 82 -0.180383 4 Cl s
32 -0.144830 2 Cl s 79 0.144705 4 Cl s
9 -0.085833 1 C pz 51 0.080679 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.066629D-01
MO Center= -4.0D-01, 2.7D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.408341 1 C s 34 -0.254003 2 Cl s
81 -0.254049 4 Cl s 68 0.155517 3 H s
35 -0.150686 2 Cl s 82 -0.150702 4 Cl s
33 0.147910 2 Cl s 80 0.147932 4 Cl s
94 -0.135117 4 Cl pz 2 -0.130218 1 C s
Vector 15 Occ=1.000000D+00 E=-5.527561D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235881 2 Cl pz 94 -0.212950 4 Cl pz
68 -0.197777 3 H s 7 0.172780 1 C px
38 -0.151179 2 Cl pz 85 0.136302 4 Cl pz
8 -0.133642 1 C py 67 -0.125278 3 H s
3 0.115930 1 C px 9 0.111670 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.217825D-01
MO Center= 2.9D-02, -2.5D-02, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.319790 4 Cl pz 45 0.293571 2 Cl px
9 0.210961 1 C pz 85 0.204639 4 Cl pz
36 -0.186221 2 Cl px 91 -0.151385 4 Cl pz
35 0.139946 2 Cl s 82 -0.139815 4 Cl s
42 0.137329 2 Cl px 97 -0.132759 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.527039D-01
MO Center= -3.6D-03, -2.2D-02, 4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294947 2 Cl py 93 0.269810 4 Cl py
92 0.233524 4 Cl px 45 0.184061 2 Cl px
37 -0.178036 2 Cl py 49 0.163258 2 Cl py
84 -0.163275 4 Cl py 96 0.150106 4 Cl py
83 -0.143327 4 Cl px 43 0.131744 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.027721D-01
MO Center= 1.9D-02, 1.9D-03, 1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.280259 4 Cl px 45 0.230602 2 Cl px
93 -0.231321 4 Cl py 47 0.223078 2 Cl pz
46 -0.205009 2 Cl py 95 0.182680 4 Cl px
83 -0.172819 4 Cl px 50 0.154962 2 Cl pz
96 -0.149811 4 Cl py 36 -0.143837 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.980600D-01
MO Center= 1.2D-01, -3.4D-02, 6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408240 4 Cl py 46 -0.367091 2 Cl py
96 0.261454 4 Cl py 84 -0.248357 4 Cl py
49 -0.235645 2 Cl py 37 0.222592 2 Cl py
90 0.187822 4 Cl py 43 -0.168220 2 Cl py
47 0.153241 2 Cl pz 45 -0.099112 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.915890D-01
MO Center= 8.8D-02, -5.6D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.402378 4 Cl px 47 0.367893 2 Cl pz
95 -0.265652 4 Cl px 83 0.241715 4 Cl px
50 0.239123 2 Cl pz 38 -0.224802 2 Cl pz
89 -0.182990 4 Cl px 45 0.177735 2 Cl px
44 0.171087 2 Cl pz 48 0.122769 2 Cl px
Vector 21 Occ=0.000000D+00 E=-5.385020D-02
MO Center= -5.4D-01, -2.1D-03, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.388690 1 C py 16 0.370315 1 C py
11 0.270140 1 C px 8 0.265053 1 C py
10 -0.246365 1 C s 15 0.237388 1 C px
96 -0.187067 4 Cl py 49 -0.185014 2 Cl py
4 0.177570 1 C py 7 0.174884 1 C px
Vector 22 Occ=0.000000D+00 E= 5.575173D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.348777 3 H s 14 -1.637183 1 C s
15 0.815183 1 C px 16 -0.815473 1 C py
17 0.570710 1 C pz 51 -0.447091 2 Cl s
98 -0.448296 4 Cl s 10 -0.365045 1 C s
54 -0.204675 2 Cl pz 97 -0.199200 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.345317D-02
MO Center= 4.8D-01, -1.1D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.881279 1 C s 51 -3.386562 2 Cl s
98 -3.387774 4 Cl s 15 1.727181 1 C px
101 1.693615 4 Cl pz 52 1.182371 2 Cl px
54 -1.128669 2 Cl pz 17 0.954135 1 C pz
16 -0.659032 1 C py 53 -0.491317 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.709689D-02
MO Center= 8.9D-02, 2.5D-02, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.049093 2 Cl s 98 -4.050411 4 Cl s
17 2.997800 1 C pz 101 1.995856 4 Cl pz
52 -1.630378 2 Cl px 15 -1.384167 1 C px
54 0.990046 2 Cl pz 16 0.712011 1 C py
53 0.641305 2 Cl py 35 -0.330128 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.797043D-02
MO Center= 1.1D-01, -4.3D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.502802 1 C s 10 -2.166811 1 C s
70 -2.165419 3 H s 51 -1.101074 2 Cl s
98 -1.099057 4 Cl s 52 0.670384 2 Cl px
101 0.652827 4 Cl pz 53 -0.548435 2 Cl py
97 -0.479191 4 Cl pz 48 -0.445228 2 Cl px
Vector 26 Occ=0.000000D+00 E= 6.512861D-02
MO Center= -6.9D-02, 2.7D-01, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.682135 1 C s 51 -1.072991 2 Cl s
98 -1.073068 4 Cl s 15 0.884304 1 C px
100 0.563079 4 Cl py 52 0.512822 2 Cl px
53 0.500163 2 Cl py 17 0.430113 1 C pz
99 0.391206 4 Cl px 10 -0.357818 1 C s
Vector 27 Occ=0.000000D+00 E= 8.449979D-02
MO Center= -4.2D-01, 1.7D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.191048 1 C pz 51 1.032644 2 Cl s
98 -1.036606 4 Cl s 52 0.693519 2 Cl px
99 -0.633495 4 Cl px 15 -0.548427 1 C px
101 -0.466087 4 Cl pz 53 -0.413407 2 Cl py
100 0.382745 4 Cl py 95 0.353839 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.274310D-02
MO Center= -2.8D-02, -5.3D-02, -1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.309571 1 C s 51 -4.527755 2 Cl s
98 -4.527411 4 Cl s 15 2.959080 1 C px
17 1.650049 1 C pz 54 -1.474231 2 Cl pz
10 -1.218362 1 C s 16 -1.199229 1 C py
99 -1.130025 4 Cl px 101 0.691673 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.838418D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.325382 2 Cl py 100 -1.257780 4 Cl py
99 -0.687376 4 Cl px 49 -0.553473 2 Cl py
52 0.555708 2 Cl px 96 0.523244 4 Cl py
95 0.262404 4 Cl px 48 -0.203697 2 Cl px
101 0.162337 4 Cl pz 51 0.154830 2 Cl s
Vector 30 Occ=0.000000D+00 E= 1.065980D-01
MO Center= -1.4D-01, 4.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.343818 2 Cl s 98 3.344166 4 Cl s
14 -2.925160 1 C s 15 -2.463350 1 C px
70 -2.466776 3 H s 10 -1.520394 1 C s
17 -1.112020 1 C pz 100 0.956643 4 Cl py
53 0.929848 2 Cl py 97 -0.742425 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.139929D-01
MO Center= -8.1D-01, -5.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.680333 1 C px 14 1.579461 1 C s
10 1.148322 1 C s 53 1.063369 2 Cl py
70 -1.064527 3 H s 99 0.995025 4 Cl px
69 -0.960974 3 H s 16 -0.841401 1 C py
54 0.800466 2 Cl pz 100 0.731358 4 Cl py
Vector 32 Occ=0.000000D+00 E= 1.166663D-01
MO Center= -4.0D-01, 1.4D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.878094 1 C pz 51 3.425053 2 Cl s
98 -3.431162 4 Cl s 15 -1.790821 1 C px
99 1.577598 4 Cl px 54 -1.519301 2 Cl pz
16 0.919301 1 C py 52 -0.790956 2 Cl px
100 -0.719319 4 Cl py 97 0.704126 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.440178D-01
MO Center= -1.1D+00, 9.5D-01, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.608933 1 C s 70 -7.811953 3 H s
16 4.178442 1 C py 51 -2.753249 2 Cl s
98 -2.753341 4 Cl s 17 -1.775498 1 C pz
15 -1.697364 1 C px 53 -1.498269 2 Cl py
69 -1.422905 3 H s 101 1.405462 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.448911D-01
MO Center= 4.5D-01, -1.8D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.743132 1 C pz 99 1.296397 4 Cl px
13 -1.082687 1 C pz 54 -0.993572 2 Cl pz
48 0.943777 2 Cl px 52 -0.944050 2 Cl px
97 -0.904622 4 Cl pz 15 -0.807400 1 C px
11 0.499889 1 C px 100 -0.487736 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.587794D-01
MO Center= -1.1D-01, -4.2D-02, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.399710 1 C s 51 -11.279618 2 Cl s
98 -11.279126 4 Cl s 15 3.986031 1 C px
101 3.808390 4 Cl pz 52 2.874347 2 Cl px
35 2.678424 2 Cl s 82 2.678691 4 Cl s
54 -2.398171 2 Cl pz 17 2.375956 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.919449D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.636372 2 Cl s 98 -13.643612 4 Cl s
17 8.006207 1 C pz 101 4.276381 4 Cl pz
52 -3.890852 2 Cl px 15 -3.694510 1 C px
35 -3.480327 2 Cl s 82 3.481587 4 Cl s
16 1.899451 1 C py 53 1.537730 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.040430D-01
MO Center= -8.9D-01, 5.6D-01, -5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.731852 3 H s 16 -3.376873 1 C py
10 -3.123932 1 C s 51 -2.341515 2 Cl s
70 2.330267 3 H s 98 -2.337376 4 Cl s
15 2.210014 1 C px 17 1.821241 1 C pz
11 1.041791 1 C px 12 -0.977321 1 C py
Vector 38 Occ=0.000000D+00 E= 3.809749D-01
MO Center= 3.8D-02, -3.2D-02, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.421208 1 C s 10 3.218646 1 C s
69 -2.290267 3 H s 35 1.882950 2 Cl s
51 -1.882511 2 Cl s 82 1.884498 4 Cl s
98 -1.883564 4 Cl s 6 -1.376870 1 C s
101 1.287860 4 Cl pz 16 1.274205 1 C py
Vector 39 Occ=0.000000D+00 E= 4.016259D-01
MO Center= -7.3D-02, 1.1D-01, -6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.953513 2 Cl s 82 -1.951982 4 Cl s
97 1.393001 4 Cl pz 101 -1.331204 4 Cl pz
54 -1.205666 2 Cl pz 48 -0.982238 2 Cl px
50 0.944114 2 Cl pz 51 -0.845403 2 Cl s
98 0.843889 4 Cl s 17 0.738817 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.183062D-01
MO Center= -7.7D-02, -1.9D-01, 1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.510801 1 C s 14 -6.501540 1 C s
6 -3.951388 1 C s 24 -2.205913 1 C dxx
27 -2.116013 1 C dyy 29 -2.014337 1 C dzz
70 2.024141 3 H s 97 1.721767 4 Cl pz
11 1.330964 1 C px 51 1.206410 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237318D-01
MO Center= 2.9D-02, -8.8D-02, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.626729 2 Cl py 112 -0.597088 4 Cl dyz
62 0.520014 2 Cl dxy 96 -0.486629 4 Cl py
28 0.470973 1 C dyz 53 -0.461541 2 Cl py
99 0.377783 4 Cl px 95 -0.368777 4 Cl px
110 -0.327822 4 Cl dxz 100 0.324437 4 Cl py
Vector 42 Occ=0.000000D+00 E= 4.500966D-01
MO Center= 6.9D-02, -5.2D-02, 4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.573014 2 Cl s 82 2.571734 4 Cl s
51 -2.258464 2 Cl s 98 -2.258525 4 Cl s
16 -1.755587 1 C py 15 1.704991 1 C px
69 1.657605 3 H s 70 1.649200 3 H s
50 1.344081 2 Cl pz 54 -1.343707 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.581700D-01
MO Center= 5.1D-01, 4.8D-02, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.753472 1 C s 51 -1.672163 2 Cl s
98 -1.672081 4 Cl s 95 1.323879 4 Cl px
48 1.172008 2 Cl px 35 1.067411 2 Cl s
82 1.066431 4 Cl s 10 0.822204 1 C s
49 0.819928 2 Cl py 99 -0.803230 4 Cl px
Vector 44 Occ=0.000000D+00 E= 4.586513D-01
MO Center= 1.9D-02, 8.2D-02, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.776882 1 C s 14 1.498105 1 C s
97 1.365586 4 Cl pz 35 -1.199526 2 Cl s
82 -1.199625 4 Cl s 49 -0.978878 2 Cl py
48 0.941028 2 Cl px 51 -0.934860 2 Cl s
98 -0.934234 4 Cl s 15 0.731715 1 C px
Vector 45 Occ=0.000000D+00 E= 4.632626D-01
MO Center= -2.2D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.432215 2 Cl s 98 -2.437066 4 Cl s
50 1.442978 2 Cl pz 13 1.318549 1 C pz
97 1.106115 4 Cl pz 17 1.092379 1 C pz
95 -0.805305 4 Cl px 99 0.722621 4 Cl px
52 -0.705140 2 Cl px 35 -0.679777 2 Cl s
Vector 46 Occ=0.000000D+00 E= 4.714034D-01
MO Center= -2.6D-01, 4.4D-02, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.125664 1 C s 70 -3.365535 3 H s
69 -2.426893 3 H s 16 1.807441 1 C py
10 -1.201983 1 C s 51 -1.189505 2 Cl s
98 -1.186589 4 Cl s 15 -1.129226 1 C px
17 -0.953011 1 C pz 6 0.722977 1 C s
Vector 47 Occ=0.000000D+00 E= 4.756977D-01
MO Center= 4.9D-01, -2.7D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.768356 1 C pz 48 -1.607780 2 Cl px
97 1.484862 4 Cl pz 49 1.098799 2 Cl py
95 0.996488 4 Cl px 11 -0.815952 1 C px
99 -0.814649 4 Cl px 96 -0.784024 4 Cl py
52 0.683015 2 Cl px 100 0.638842 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.889151D-01
MO Center= 9.7D-02, -2.0D-02, 4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.041240 2 Cl px 95 -0.919109 4 Cl px
96 -0.910941 4 Cl py 49 0.848322 2 Cl py
99 0.674819 4 Cl px 53 -0.636784 2 Cl py
52 -0.633088 2 Cl px 100 0.614807 4 Cl py
65 -0.594732 2 Cl dyz 109 0.477069 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122537D-01
MO Center= -2.7D-01, 9.4D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.189098 1 C s 51 -3.793422 2 Cl s
98 -3.790906 4 Cl s 14 3.146779 1 C s
70 2.271502 3 H s 15 2.032402 1 C px
35 1.947112 2 Cl s 82 1.944469 4 Cl s
6 -1.478412 1 C s 17 1.226050 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.330094D-01
MO Center= 7.3D-02, 1.1D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.422993 2 Cl s 98 -5.427678 4 Cl s
35 -3.060097 2 Cl s 82 3.061229 4 Cl s
17 2.398319 1 C pz 101 1.468052 4 Cl pz
13 1.322652 1 C pz 34 1.242971 2 Cl s
81 -1.243510 4 Cl s 52 -1.213216 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.414880D-01
MO Center= 1.5D-01, -1.4D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.051620 2 Cl s 98 -1.028675 4 Cl s
49 0.943639 2 Cl py 96 -0.889810 4 Cl py
65 0.791264 2 Cl dyz 35 -0.606546 2 Cl s
82 0.567245 4 Cl s 100 0.524753 4 Cl py
52 -0.492014 2 Cl px 17 0.477963 1 C pz
Vector 52 Occ=0.000000D+00 E= 5.416335D-01
MO Center= -2.2D-01, -7.7D-03, -9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.645935 1 C s 12 -0.952897 1 C py
16 0.891549 1 C py 70 -0.843942 3 H s
68 0.748073 3 H s 82 0.584900 4 Cl s
35 0.543704 2 Cl s 10 -0.507650 1 C s
64 -0.444295 2 Cl dyy 112 0.418213 4 Cl dyz
Vector 53 Occ=0.000000D+00 E= 5.605612D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.459662 1 C s 14 -7.706283 1 C s
35 -4.317328 2 Cl s 82 -4.315526 4 Cl s
51 4.167647 2 Cl s 98 4.167975 4 Cl s
69 -4.049682 3 H s 6 -2.578260 1 C s
11 -1.790405 1 C px 29 -1.626066 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.920288D-01
MO Center= -8.3D-01, 3.0D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.799363 1 C s 69 -2.181155 3 H s
35 2.027046 2 Cl s 82 2.026814 4 Cl s
12 1.899530 1 C py 10 1.599362 1 C s
51 -1.594087 2 Cl s 98 -1.593211 4 Cl s
34 -0.738237 2 Cl s 81 -0.738157 4 Cl s
Vector 55 Occ=0.000000D+00 E= 6.381060D-01
MO Center= -2.1D-01, 2.8D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.678891 1 C s 35 8.432832 2 Cl s
82 8.412937 4 Cl s 10 -6.497136 1 C s
51 -5.537327 2 Cl s 98 -5.522608 4 Cl s
34 -2.830605 2 Cl s 81 -2.823498 4 Cl s
6 2.215740 1 C s 11 -2.214949 1 C px
Vector 56 Occ=0.000000D+00 E= 6.425438D-01
MO Center= -5.5D-03, -9.8D-03, 1.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.970571 2 Cl s 82 -8.993978 4 Cl s
51 -6.521217 2 Cl s 98 6.537114 4 Cl s
17 -3.409252 1 C pz 34 -3.165547 2 Cl s
81 3.173373 4 Cl s 101 -2.195687 4 Cl pz
13 2.179292 1 C pz 61 -1.868261 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.164116D-01
MO Center= -2.5D-01, 1.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.833777 2 Cl s 82 -3.834857 4 Cl s
51 -3.173872 2 Cl s 98 3.174837 4 Cl s
17 -2.296874 1 C pz 13 2.096716 1 C pz
52 1.180374 2 Cl px 34 -1.139788 2 Cl s
81 1.140089 4 Cl s 95 1.116077 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.902836D-01
MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.271359 1 C py 68 -2.076451 3 H s
70 1.546214 3 H s 16 -1.492871 1 C py
10 1.163057 1 C s 14 -1.060485 1 C s
35 1.023376 2 Cl s 82 1.024381 4 Cl s
112 0.987438 4 Cl dyz 13 -0.920968 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.262597D-01
MO Center= -7.9D-02, 9.8D-03, -3.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.106512 2 Cl s 82 2.099960 4 Cl s
14 1.972941 1 C s 6 -1.656155 1 C s
68 1.447279 3 H s 10 1.207071 1 C s
11 1.100711 1 C px 27 -1.063111 1 C dyy
34 -0.937109 2 Cl s 81 -0.934811 4 Cl s
Vector 60 Occ=0.000000D+00 E= 8.870243D-01
MO Center= -1.3D-01, 4.1D-02, -7.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.304455 2 Cl s 82 -4.302567 4 Cl s
34 -1.785669 2 Cl s 81 1.785280 4 Cl s
51 -1.531555 2 Cl s 98 1.531309 4 Cl s
111 1.388350 4 Cl dyy 64 -1.278147 2 Cl dyy
108 1.275818 4 Cl dxx 97 1.256229 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.245296D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.050965 1 C s 35 -4.845382 2 Cl s
82 -4.846448 4 Cl s 11 2.579377 1 C px
14 -2.173190 1 C s 34 1.504109 2 Cl s
81 1.504522 4 Cl s 51 1.410962 2 Cl s
98 1.411071 4 Cl s 97 1.275408 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.590598D-01
MO Center= -6.3D-01, 1.5D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.074134 2 Cl s 82 -4.077867 4 Cl s
13 2.091535 1 C pz 34 -1.335446 2 Cl s
81 1.336603 4 Cl s 51 -1.199005 2 Cl s
98 1.199938 4 Cl s 48 -1.088246 2 Cl px
64 -1.046789 2 Cl dyy 97 1.005397 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.068249D+00
MO Center= -5.1D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.285422 1 C s 35 -3.820975 2 Cl s
82 -3.823588 4 Cl s 14 -3.449177 1 C s
25 -2.083625 1 C dxy 68 -1.836586 3 H s
6 -1.434388 1 C s 34 1.240607 2 Cl s
81 1.241354 4 Cl s 24 -1.184549 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.163271D+00
MO Center= -4.6D-01, 2.2D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.390060 1 C s 35 -4.542643 2 Cl s
82 -4.536979 4 Cl s 14 -3.829725 1 C s
27 -2.716658 1 C dyy 6 -2.019570 1 C s
11 1.827763 1 C px 51 1.829094 2 Cl s
98 1.827580 4 Cl s 12 -1.269329 1 C py
Vector 65 Occ=0.000000D+00 E= 1.199859D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.961432 2 Cl s 82 -4.967408 4 Cl s
13 4.110356 1 C pz 11 -1.895924 1 C px
26 1.680492 1 C dxz 97 1.590193 4 Cl pz
48 -1.343404 2 Cl px 34 -1.307051 2 Cl s
81 1.308289 4 Cl s 28 1.061290 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.250543D+00
MO Center= -3.8D-01, 7.6D-02, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.157459 1 C s 26 -2.518485 1 C dxz
35 -2.202465 2 Cl s 82 -2.200040 4 Cl s
68 2.136154 3 H s 24 -2.067386 1 C dxx
27 -1.949888 1 C dyy 6 -1.920473 1 C s
69 -1.498897 3 H s 28 1.403116 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.340901D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.988923 1 C dyz 26 -1.795810 1 C dxz
29 -1.780405 1 C dzz 25 -1.736466 1 C dxy
76 -1.261869 3 H pz 24 1.211033 1 C dxx
63 1.123535 2 Cl dxz 113 1.110320 4 Cl dzz
94 -1.015225 4 Cl pz 13 -0.906468 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.413206D+00
MO Center= -6.5D-01, 1.6D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.097664 1 C s 68 4.254519 3 H s
6 -4.084465 1 C s 29 -3.513916 1 C dzz
24 -3.286206 1 C dxx 27 -3.214976 1 C dyy
25 2.117230 1 C dxy 75 -1.919167 3 H py
69 1.863565 3 H s 35 1.729637 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504388D+00
MO Center= -1.1D+00, 6.6D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.122524 1 C s 68 -2.798555 3 H s
14 -2.770351 1 C s 29 -2.769359 1 C dzz
69 -2.496888 3 H s 24 -2.048550 1 C dxx
27 -1.653088 1 C dyy 11 -1.453846 1 C px
12 1.448920 1 C py 26 1.345017 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.752027D+00
MO Center= 1.6D-01, -7.5D-02, 9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.402072 2 Cl s 82 -11.398902 4 Cl s
51 -5.039344 2 Cl s 98 5.039145 4 Cl s
61 -3.578441 2 Cl dxx 64 -3.567185 2 Cl dyy
113 3.571819 4 Cl dzz 111 3.553965 4 Cl dyy
66 -3.521973 2 Cl dzz 108 3.538418 4 Cl dxx
Vector 71 Occ=0.000000D+00 E= 1.773481D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.065222 2 Cl s 82 11.070932 4 Cl s
14 6.986991 1 C s 10 -5.415895 1 C s
51 -4.360024 2 Cl s 98 -4.363292 4 Cl s
113 -3.633053 4 Cl dzz 61 -3.536757 2 Cl dxx
66 -3.523785 2 Cl dzz 64 -3.420655 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.257455D+00
MO Center= 6.4D-02, -3.9D-02, 4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.314196 2 Cl py 93 -1.274250 4 Cl py
43 1.241931 2 Cl py 90 1.203553 4 Cl py
49 0.728624 2 Cl py 96 0.720140 4 Cl py
92 -0.617751 4 Cl px 89 0.589381 4 Cl px
45 -0.538439 2 Cl px 14 -0.523338 1 C s
Vector 73 Occ=0.000000D+00 E= 2.270114D+00
MO Center= 1.5D-01, -7.0D-02, 8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.439210 4 Cl px 89 1.341214 4 Cl px
47 1.094348 2 Cl pz 44 -0.964492 2 Cl pz
95 0.920662 4 Cl px 42 -0.827618 2 Cl px
45 0.814561 2 Cl px 48 -0.633208 2 Cl px
50 -0.621128 2 Cl pz 46 0.592595 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308326D+00
MO Center= 2.3D-01, -3.9D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.455249 4 Cl py 90 -1.309361 4 Cl py
46 -1.166420 2 Cl py 43 1.086327 2 Cl py
47 0.910362 2 Cl pz 96 -0.829290 4 Cl py
44 -0.762981 2 Cl pz 49 0.693806 2 Cl py
84 0.511459 4 Cl py 50 -0.492388 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.318945D+00
MO Center= 1.4D-01, -4.7D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.244326 4 Cl px 89 -1.131665 4 Cl px
47 1.094602 2 Cl pz 44 -1.039574 2 Cl pz
68 0.859269 3 H s 45 0.774022 2 Cl px
95 -0.697044 4 Cl px 50 -0.676719 2 Cl pz
42 -0.649846 2 Cl px 93 -0.619940 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.361802D+00
MO Center= 1.4D-01, -8.3D-02, 8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.273246 4 Cl pz 45 -1.064184 2 Cl px
91 -1.059401 4 Cl pz 42 0.894807 2 Cl px
97 -0.641939 4 Cl pz 46 0.624374 2 Cl py
13 0.588116 1 C pz 57 -0.561458 2 Cl dxz
43 -0.529483 2 Cl py 48 0.506836 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.381964D+00
MO Center= 7.1D-02, -1.2D-02, 3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.864939 1 C s 68 1.216815 3 H s
103 0.848935 4 Cl dxy 45 0.785700 2 Cl px
94 0.743616 4 Cl pz 42 -0.653551 2 Cl px
56 0.629077 2 Cl dxy 91 -0.618521 4 Cl pz
69 -0.600464 3 H s 109 -0.545177 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398841D+00
MO Center= 1.8D-01, -9.7D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.913793 2 Cl dyz 103 0.682885 4 Cl dxy
65 -0.614982 2 Cl dyz 105 -0.588706 4 Cl dyy
68 0.530106 3 H s 102 0.527974 4 Cl dxx
109 -0.449311 4 Cl dxy 111 0.420731 4 Cl dyy
57 0.408583 2 Cl dxz 56 0.402922 2 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.400392D+00
MO Center= 7.8D-02, -3.9D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.161164 2 Cl dyz 103 -0.953166 4 Cl dxy
65 -0.737147 2 Cl dyz 109 0.617825 4 Cl dxy
105 0.421851 4 Cl dyy 56 0.407059 2 Cl dxy
102 -0.396812 4 Cl dxx 93 -0.392970 4 Cl py
57 0.386288 2 Cl dxz 46 0.381542 2 Cl py
Vector 80 Occ=0.000000D+00 E= 2.412868D+00
MO Center= 1.0D-01, -6.6D-02, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.809164 2 Cl s 98 -0.808884 4 Cl s
94 -0.789366 4 Cl pz 17 0.703755 1 C pz
103 -0.691417 4 Cl dxy 57 -0.647871 2 Cl dxz
47 -0.642144 2 Cl pz 63 0.565554 2 Cl dxz
91 0.550846 4 Cl pz 56 0.533439 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.459093D+00
MO Center= -8.6D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.412595 1 C s 35 -0.934791 2 Cl s
82 -0.934759 4 Cl s 57 -0.901343 2 Cl dxz
94 -0.872204 4 Cl pz 68 -0.867348 3 H s
70 0.700382 3 H s 103 0.695768 4 Cl dxy
45 -0.673745 2 Cl px 91 0.656781 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.493306D+00
MO Center= 1.2D-01, -6.5D-02, 7.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.147767 4 Cl dyz 112 -1.030992 4 Cl dyz
56 -0.884555 2 Cl dxy 62 0.765767 2 Cl dxy
28 -0.714063 1 C dyz 104 0.618555 4 Cl dxz
110 -0.503720 4 Cl dxz 55 -0.469941 2 Cl dxx
59 0.468873 2 Cl dyz 61 0.462885 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.530637D+00
MO Center= 1.1D-01, -4.6D-02, 6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.061841 4 Cl dyz 112 -0.908492 4 Cl dyz
104 0.843346 4 Cl dxz 59 -0.826932 2 Cl dyz
110 -0.785648 4 Cl dxz 65 0.705193 2 Cl dyz
10 -0.682529 1 C s 12 -0.542084 1 C py
61 -0.536078 2 Cl dxx 56 0.530021 2 Cl dxy
Vector 84 Occ=0.000000D+00 E= 2.546128D+00
MO Center= 8.8D-02, -2.4D-02, 4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.733793 3 H s 10 1.664211 1 C s
35 -1.598842 2 Cl s 82 -1.600721 4 Cl s
66 0.918625 2 Cl dzz 56 -0.752327 2 Cl dxy
104 0.749966 4 Cl dxz 110 -0.719725 4 Cl dxz
6 -0.705101 1 C s 108 0.687167 4 Cl dxx
Vector 85 Occ=0.000000D+00 E= 2.564408D+00
MO Center= 1.4D-01, -3.9D-02, 7.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.026187 4 Cl dxz 110 -0.852826 4 Cl dxz
60 0.683433 2 Cl dzz 63 0.676274 2 Cl dxz
35 -0.668811 2 Cl s 82 0.667799 4 Cl s
57 -0.664376 2 Cl dxz 106 -0.666000 4 Cl dyz
112 0.623753 4 Cl dyz 64 0.551953 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.733234D+00
MO Center= -4.2D-02, -2.4D-02, -1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.696886 2 Cl s 82 -4.695718 4 Cl s
13 2.318852 1 C pz 111 1.280787 4 Cl dyy
34 -1.206009 2 Cl s 81 1.205840 4 Cl s
108 1.210309 4 Cl dxx 94 1.095101 4 Cl pz
64 -1.083107 2 Cl dyy 11 -1.070309 1 C px
Vector 87 Occ=0.000000D+00 E= 2.765186D+00
MO Center= -6.2D-01, 3.2D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.079194 3 H s 12 -1.546278 1 C py
67 -1.090391 3 H s 70 -1.015471 3 H s
35 -1.009664 2 Cl s 82 -1.002706 4 Cl s
16 0.964824 1 C py 7 0.941008 1 C px
6 -0.843290 1 C s 14 0.824206 1 C s
Vector 88 Occ=0.000000D+00 E= 2.779772D+00
MO Center= -3.7D-01, 1.8D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.853118 1 C s 35 -2.817912 2 Cl s
82 -2.821967 4 Cl s 11 1.562168 1 C px
68 1.482596 3 H s 8 -1.059432 1 C py
14 -1.020412 1 C s 63 0.895605 2 Cl dxz
51 0.845490 2 Cl s 98 0.846294 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.012645D+00
MO Center= -4.5D-01, 2.2D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.746480 3 H s 35 2.245333 2 Cl s
82 2.246797 4 Cl s 10 -2.149464 1 C s
94 -1.940443 4 Cl pz 29 -1.903006 1 C dzz
6 -1.536353 1 C s 45 -1.520524 2 Cl px
14 1.187584 1 C s 8 -1.001939 1 C py
Vector 90 Occ=0.000000D+00 E= 3.255801D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.284268 3 H s 10 -2.258347 1 C s
25 1.696133 1 C dxy 14 1.564067 1 C s
35 1.366492 2 Cl s 82 1.369716 4 Cl s
19 -1.152452 1 C dxy 26 -1.053230 1 C dxz
28 1.044828 1 C dyz 7 0.867031 1 C px
Vector 91 Occ=0.000000D+00 E= 3.271121D+00
MO Center= -5.2D-01, 1.7D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.989286 1 C pz 94 1.673098 4 Cl pz
26 1.362612 1 C dxz 45 -1.314653 2 Cl px
13 1.233251 1 C pz 5 -1.144590 1 C pz
113 -1.083752 4 Cl dzz 29 1.059366 1 C dzz
63 -0.928267 2 Cl dxz 7 -0.916550 1 C px
Vector 92 Occ=0.000000D+00 E= 3.327093D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.171428 3 H s 27 -1.209384 1 C dyy
6 -1.146554 1 C s 11 1.106289 1 C px
10 1.030705 1 C s 35 -0.963349 2 Cl s
82 -0.963624 4 Cl s 20 -0.791138 1 C dxz
18 -0.766091 1 C dxx 29 -0.745285 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.358394D+00
MO Center= -6.1D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.491107 1 C dyz 28 -1.163592 1 C dyz
20 0.903979 1 C dxz 35 -0.830118 2 Cl s
82 0.830553 4 Cl s 26 -0.687370 1 C dxz
13 -0.477844 1 C pz 19 -0.454621 1 C dxy
18 -0.435414 1 C dxx 25 0.360701 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.471267D+00
MO Center= -6.4D-01, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.281400 3 H s 8 -2.012917 1 C py
7 1.961375 1 C px 6 -1.891779 1 C s
10 1.856377 1 C s 27 -1.492021 1 C dyy
26 -1.443941 1 C dxz 9 1.384542 1 C pz
28 1.301237 1 C dyz 75 -1.276650 3 H py
Vector 95 Occ=0.000000D+00 E= 3.499509D+00
MO Center= -5.4D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.626908 2 Cl s 82 -1.634407 4 Cl s
20 -0.961164 1 C dxz 113 0.882612 4 Cl dzz
34 0.857489 2 Cl s 81 -0.860401 4 Cl s
9 -0.812561 1 C pz 23 -0.778630 1 C dzz
51 -0.763851 2 Cl s 98 0.766548 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513193D+00
MO Center= -5.2D-01, 1.8D-01, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.521232 1 C s 6 -1.519585 1 C s
35 -1.524931 2 Cl s 82 -1.518424 4 Cl s
24 -1.213753 1 C dxx 113 1.183280 4 Cl dzz
68 1.154850 3 H s 27 -1.148840 1 C dyy
94 -0.932330 4 Cl pz 20 0.927527 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.963773D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.833667 3 H px 72 0.810583 3 H py
74 -0.698083 3 H px 75 -0.658715 3 H py
14 0.646378 1 C s 10 0.422649 1 C s
24 -0.387729 1 C dxx 21 -0.385394 1 C dyy
26 -0.376740 1 C dxz 51 -0.376979 2 Cl s
Vector 98 Occ=0.000000D+00 E= 4.023096D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.132208 4 Cl s 13 1.126159 1 C pz
34 -1.130966 2 Cl s 73 1.068165 3 H pz
76 -1.049613 3 H pz 28 0.662524 1 C dyz
22 -0.542622 1 C dyz 11 -0.519777 1 C px
71 -0.493317 3 H px 74 0.484732 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494909D+00
MO Center= 6.6D-02, -1.1D-02, 3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.480801 2 Cl s 82 7.478720 4 Cl s
34 4.842877 2 Cl s 81 4.840891 4 Cl s
14 3.639031 1 C s 113 -3.104473 4 Cl dzz
61 -3.025444 2 Cl dxx 66 -3.026382 2 Cl dzz
108 -2.946708 4 Cl dxx 64 -2.928604 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.568564D+00
MO Center= 1.0D-01, -3.9D-02, 5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.151153 2 Cl s 82 -8.153565 4 Cl s
34 4.712715 2 Cl s 81 -4.713640 4 Cl s
108 3.086946 4 Cl dxx 111 3.094078 4 Cl dyy
64 -3.067023 2 Cl dyy 66 -3.020044 2 Cl dzz
61 -2.957460 2 Cl dxx 113 2.865869 4 Cl dzz
Vector 101 Occ=0.000000D+00 E= 4.755342D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.974439 2 Cl s 82 1.977326 4 Cl s
10 -1.765583 1 C s 34 1.268942 2 Cl s
81 1.270274 4 Cl s 69 1.206946 3 H s
19 -0.987748 1 C dxy 72 0.835457 3 H py
111 -0.761221 4 Cl dyy 22 -0.743009 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.636426D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677664 1 C s 10 6.554572 1 C s
18 -3.207448 1 C dxx 21 -3.203178 1 C dyy
23 -3.209627 1 C dzz 24 -2.483602 1 C dxx
27 -2.485724 1 C dyy 29 -2.492703 1 C dzz
2 -1.847507 1 C s 14 -1.654917 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433700D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.411312 2 Cl s 81 3.412053 4 Cl s
35 3.339770 2 Cl s 82 3.340940 4 Cl s
32 -2.229047 2 Cl s 79 -2.229579 4 Cl s
55 -1.805658 2 Cl dxx 58 -1.805345 2 Cl dyy
60 -1.804133 2 Cl dzz 102 -1.804361 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.436830D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.510228 2 Cl s 82 -3.509704 4 Cl s
34 3.394499 2 Cl s 81 -3.393662 4 Cl s
32 -2.231063 2 Cl s 79 2.230533 4 Cl s
55 -1.821669 2 Cl dxx 58 -1.816848 2 Cl dyy
60 -1.818674 2 Cl dzz 107 1.825031 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589550D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.255112 2 Cl py 37 2.231650 2 Cl py
87 2.228752 4 Cl py 84 2.205548 4 Cl py
43 -1.581565 2 Cl py 90 -1.562923 4 Cl py
86 0.960622 4 Cl px 83 0.950602 4 Cl px
39 0.911199 2 Cl px 36 0.901660 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591902D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.363801 4 Cl px 83 2.339732 4 Cl px
89 -1.661024 4 Cl px 41 -1.620650 2 Cl pz
38 -1.604154 2 Cl pz 39 -1.529663 2 Cl px
36 -1.514085 2 Cl px 44 1.139447 2 Cl pz
42 1.074107 2 Cl px 40 -0.978321 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599619D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.374785 4 Cl py 84 2.352373 4 Cl py
40 -2.019495 2 Cl py 37 -2.000350 2 Cl py
90 -1.680169 4 Cl py 43 1.426893 2 Cl py
41 1.359097 2 Cl pz 38 1.346406 2 Cl pz
44 -0.964354 2 Cl pz 93 0.903591 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610026D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.246793 4 Cl px 83 2.227853 4 Cl px
41 1.934924 2 Cl pz 38 1.918472 2 Cl pz
89 -1.603178 4 Cl px 39 1.400767 2 Cl px
36 1.389134 2 Cl px 44 -1.377614 2 Cl pz
42 -1.003216 2 Cl px 87 -0.961220 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.677586D+01
MO Center= 1.2D-01, -5.6D-02, 6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477889 4 Cl pz 88 2.482008 4 Cl pz
36 -1.930809 2 Cl px 39 -1.934004 2 Cl px
91 -1.887996 4 Cl pz 42 1.470806 2 Cl px
94 1.318065 4 Cl pz 38 1.235770 2 Cl pz
41 1.237803 2 Cl pz 45 -1.021629 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.745808D+01
MO Center= 1.3D-01, -5.6D-02, 7.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.533211 4 Cl pz 88 2.523383 4 Cl pz
91 -1.999803 4 Cl pz 36 1.851648 2 Cl px
39 1.844378 2 Cl px 38 -1.552471 2 Cl pz
41 -1.546626 2 Cl pz 94 1.527147 4 Cl pz
42 -1.463642 2 Cl px 44 1.222372 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.403230D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.714400 1 C s 6 5.356306 1 C s
2 -4.390742 1 C s 29 -2.786275 1 C dzz
24 -2.713501 1 C dxx 27 -2.669884 1 C dyy
18 -2.640824 1 C dxx 23 -2.647423 1 C dzz
21 -2.633315 1 C dyy 1 2.513299 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213428D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398766 2 Cl s 78 1.399156 4 Cl s
32 -1.246464 2 Cl s 79 -1.246813 4 Cl s
30 -1.099624 2 Cl s 77 -1.099930 4 Cl s
34 0.776600 2 Cl s 81 0.776799 4 Cl s
35 0.770553 2 Cl s 82 0.770850 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213677D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399357 2 Cl s 78 -1.398967 4 Cl s
32 -1.247946 2 Cl s 79 1.247600 4 Cl s
30 -1.099972 2 Cl s 77 1.099665 4 Cl s
35 0.801877 2 Cl s 82 -0.801721 4 Cl s
34 0.771194 2 Cl s 81 -0.770971 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.987 0.985 0.985 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.998 0.999 1.000 0.996 0.996 0.999 0.971 0.941 0.998 0.942
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.952 0.994 0.988 0.998 0.982 0.988 0.992 0.980 0.999 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.949 0.950 0.951 0.826 0.850 0.995 0.995 0.998 0.984 0.983
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 52
overlap 0.994 0.963 0.982 0.981 0.989 0.956 0.989 0.998 0.981 0.932
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 54 55 56 57 58 59 60
overlap 0.992 0.991 0.970 0.967 0.987 0.999 1.000 0.994 0.993 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.998 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.996 0.995 1.000 0.807 1.000 0.808 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 96 95 97 98 99 100
overlap 0.992 0.899 0.898 0.733 0.736 0.999 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.996 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7559 (Exact = 0.7500)
center of mass
--------------
x = 0.03395184 y = -0.02352413 z = 0.02126232
moments of inertia (a.u.)
------------------
468.593751534583 58.169379980743 184.632743757318
58.169379980743 555.895850620299 -95.926896459080
184.632743757318 -95.926896459080 146.829278263233
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.228511 0.368154 -0.596664 0.000000
1 0 1 0 0.260486 0.120601 0.139885 0.000000
1 0 0 1 -0.166980 0.141311 -0.308291 0.000000
2 2 0 0 -22.812589 -42.879680 -39.843360 59.910450
2 1 1 0 -0.952375 14.597095 14.890597 -30.440068
2 1 0 1 0.390038 44.152910 44.097681 -87.860553
2 0 2 0 -23.273395 -20.420977 -18.914933 16.062515
2 0 1 1 -0.414641 -23.082186 -22.590818 45.258363
2 0 0 2 -22.888514 -120.145230 -117.282449 214.539164
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.117398 0.358694 -0.600878 -0.002643 0.001716 -0.001546
2 Cl 1.411276 -0.703845 -2.332011 0.003954 -0.002063 -0.004037
3 H -2.319997 1.742876 -1.485128 -0.000645 0.000042 -0.000321
4 Cl -0.880430 0.474725 2.631446 -0.000666 0.000305 0.005903
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.55 |
----------------------------------------
| WALL | 0.01 | 6.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -959.03086804 0.0D+00 0.00591 0.00243 0.00000 0.00000 32.5
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 1.71636 0.00591
2 Stretch 1 3 1.07725 0.00055
3 Stretch 1 4 1.71616 0.00585
4 Bend 2 1 3 116.83844 -0.00045
5 Bend 2 1 4 119.12497 0.00096
6 Bend 3 1 4 116.85719 -0.00044
7 Torsion 2 1 3 4 -150.18626 -0.00042
8 Torsion 2 1 4 3 149.48006 -0.00002
9 Torsion 3 1 2 4 149.48566 -0.00002
10 Torsion 2 4 1 3 -149.48006 0.00002
11 Torsion 3 2 1 4 -149.48566 0.00002
12 Torsion 2 3 1 4 150.18626 0.00042
no 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=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 32.6
Time prior to 1st pass: 32.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0309471647 -1.08D+03 9.22D-05 6.79D-05 35.0
8.95D-05 6.60D-05
d= 0,ls=0.0,diis 2 -959.0309865382 -3.94D-05 3.87D-05 1.86D-05 37.3
2.82D-05 1.33D-05
d= 0,ls=0.0,diis 3 -959.0309917984 -5.26D-06 1.72D-05 6.66D-06 39.7
1.71D-05 7.22D-06
d= 0,ls=0.0,diis 4 -959.0309957764 -3.98D-06 8.28D-06 2.24D-07 42.0
4.99D-06 1.20D-07
d= 0,ls=0.0,diis 5 -959.0309959530 -1.77D-07 4.27D-06 2.49D-08 44.3
1.98D-06 2.76D-08
Total DFT energy = -959.030995952965
One electron energy = -1572.087205553946
Coulomb energy = 549.558110471439
Exchange-Corr. energy = -62.195914850571
Nuclear repulsion energy = 125.694013980112
Numeric. integr. density = 40.999999459134
Total iterative time = 11.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027041D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653954 4 Cl s 77 0.411427 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027041D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653954 2 Cl s 30 0.411427 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066746D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566544 1 C s 2 0.453588 1 C s
10 0.048151 1 C s 6 0.029066 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845327D+00
MO Center= -4.3D-01, 2.3D-01, 1.3D+00, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.608110 4 Cl s 79 0.492157 4 Cl s
78 -0.323421 4 Cl s 77 -0.120447 4 Cl s
33 -0.097006 2 Cl s 32 -0.078481 2 Cl s
31 0.051577 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845308D+00
MO Center= 7.1D-01, -3.5D-01, -1.2D+00, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.608101 2 Cl s 32 0.492159 2 Cl s
31 -0.323421 2 Cl s 30 -0.120448 2 Cl s
80 0.096953 4 Cl s 79 0.078496 4 Cl s
78 -0.051580 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570014D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.216613 4 Cl pz 88 0.329794 4 Cl pz
84 0.166434 4 Cl py 83 0.152733 4 Cl px
91 0.045556 4 Cl pz 87 0.045114 4 Cl py
86 0.041400 4 Cl px 36 -0.034400 2 Cl px
Vector 7 Occ=1.000000D+00 E=-7.569996D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.015064 2 Cl px 38 -0.651200 2 Cl pz
37 -0.277062 2 Cl py 39 0.275157 2 Cl px
41 -0.176526 2 Cl pz 40 -0.075107 2 Cl py
85 0.041223 4 Cl pz 42 0.037877 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.565470D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.009903 4 Cl py 83 0.682259 4 Cl px
87 0.273667 4 Cl py 85 -0.223475 4 Cl pz
86 0.184881 4 Cl px 88 -0.060560 4 Cl pz
90 0.036300 4 Cl py
Vector 9 Occ=1.000000D+00 E=-7.565452D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.121629 2 Cl py 36 0.465023 2 Cl px
40 0.303943 2 Cl py 38 0.247034 2 Cl pz
39 0.126012 2 Cl px 41 0.066943 2 Cl pz
43 0.040418 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563448D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.022981 4 Cl px 84 -0.698389 4 Cl py
86 0.277178 4 Cl px 87 -0.189230 4 Cl py
89 0.036808 4 Cl px 85 -0.032901 4 Cl pz
90 -0.025110 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563430D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.024217 2 Cl pz 36 0.534934 2 Cl px
37 -0.447377 2 Cl py 41 0.277513 2 Cl pz
39 0.144940 2 Cl px 40 -0.121217 2 Cl py
44 0.036837 2 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.030606D+00
MO Center= -9.8D-02, 3.5D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391878 2 Cl s 81 0.392105 4 Cl s
6 0.289931 1 C s 33 -0.228215 2 Cl s
80 -0.228348 4 Cl s 35 0.126681 2 Cl s
82 0.126766 4 Cl s 32 -0.117759 2 Cl s
79 -0.117826 4 Cl s 2 -0.104234 1 C s
Vector 13 Occ=1.000000D+00 E=-9.512488D-01
MO Center= 3.3D-02, -2.3D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481747 2 Cl s 81 -0.481555 4 Cl s
33 -0.279381 2 Cl s 80 0.279269 4 Cl s
35 0.174852 2 Cl s 82 -0.174783 4 Cl s
32 -0.144231 2 Cl s 79 0.144172 4 Cl s
9 -0.095329 1 C pz 51 0.081518 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.353185D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.421427 1 C s 34 -0.274216 2 Cl s
81 -0.274231 4 Cl s 35 -0.170030 2 Cl s
82 -0.170034 4 Cl s 10 0.163606 1 C s
33 0.161772 2 Cl s 80 0.161778 4 Cl s
2 -0.134574 1 C s 68 0.129652 3 H s
Vector 15 Occ=1.000000D+00 E=-5.682447D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219118 2 Cl pz 94 -0.200777 4 Cl pz
68 -0.191885 3 H s 7 0.173351 1 C px
8 -0.167717 1 C py 38 -0.141647 2 Cl pz
85 0.129549 4 Cl pz 67 -0.126045 3 H s
9 0.119968 1 C pz 82 -0.113721 4 Cl s
Vector 16 Occ=1.000000D+00 E=-5.364074D-01
MO Center= 1.3D-02, -1.1D-02, 8.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307678 4 Cl pz 45 0.289027 2 Cl px
9 0.230736 1 C pz 85 0.199117 4 Cl pz
36 -0.185092 2 Cl px 35 0.146760 2 Cl s
82 -0.146681 4 Cl s 91 -0.147079 4 Cl pz
5 0.138176 1 C pz 42 0.136491 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.941348D-01
MO Center= -1.6D-01, -1.0D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266634 2 Cl py 93 0.230056 4 Cl py
92 0.198978 4 Cl px 8 0.190485 1 C py
37 -0.163161 2 Cl py 7 0.158996 1 C px
84 -0.140916 4 Cl py 12 0.129301 1 C py
11 0.128435 1 C px 49 0.128923 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.153825D-01
MO Center= 1.2D-01, -5.5D-02, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385046 2 Cl py 93 -0.383415 4 Cl py
96 -0.235867 4 Cl py 37 -0.234418 2 Cl py
49 0.235388 2 Cl py 84 0.233308 4 Cl py
43 0.178453 2 Cl py 90 -0.177633 4 Cl py
92 -0.152857 4 Cl px 45 0.149847 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.055100D-01
MO Center= 3.4D-02, -5.6D-03, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296835 4 Cl px 45 0.239318 2 Cl px
47 0.233555 2 Cl pz 93 -0.216234 4 Cl py
95 0.191709 4 Cl px 46 -0.186879 2 Cl py
83 -0.182641 4 Cl px 50 0.161771 2 Cl pz
36 -0.148852 2 Cl px 38 -0.142120 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.935610D-01
MO Center= 9.1D-02, -4.3D-02, 5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398498 2 Cl pz 92 -0.374206 4 Cl px
50 0.256719 2 Cl pz 95 -0.246848 4 Cl px
38 -0.243938 2 Cl pz 83 0.224387 4 Cl px
44 0.185791 2 Cl pz 89 -0.170392 4 Cl px
93 0.153574 4 Cl py 45 0.135326 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.795959D-01
MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336170 1 C py 8 0.303505 1 C py
93 -0.242230 4 Cl py 46 -0.230054 2 Cl py
11 0.223966 1 C px 96 -0.208051 4 Cl py
49 -0.203611 2 Cl py 4 0.199865 1 C py
7 0.198604 1 C px 45 -0.177948 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.207270D-03
MO Center= -1.7D+00, 1.5D+00, -1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.706138 3 H s 14 -2.113620 1 C s
16 -0.984193 1 C py 15 0.830156 1 C px
17 0.617489 1 C pz 51 -0.446350 2 Cl s
98 -0.447206 4 Cl s 10 -0.382266 1 C s
35 0.222788 2 Cl s 82 0.222879 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.896827D-02
MO Center= 4.1D-01, -8.9D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.965578 1 C s 51 -3.634585 2 Cl s
98 -3.635147 4 Cl s 15 1.836384 1 C px
101 1.697800 4 Cl pz 52 1.171305 2 Cl px
54 -1.152212 2 Cl pz 17 1.026961 1 C pz
16 -0.753946 1 C py 70 0.685165 3 H s
Vector 24 Occ=0.000000D+00 E= 3.455760D-02
MO Center= 7.1D-02, 2.4D-03, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.419696 2 Cl s 98 -4.421199 4 Cl s
17 3.195131 1 C pz 101 2.081133 4 Cl pz
52 -1.717016 2 Cl px 15 -1.475043 1 C px
54 0.997433 2 Cl pz 16 0.758698 1 C py
53 0.689017 2 Cl py 35 -0.456274 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.546981D-02
MO Center= 2.1D-01, -4.6D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.119324 1 C s 10 -2.567230 1 C s
70 -1.824316 3 H s 51 -1.606848 2 Cl s
98 -1.605136 4 Cl s 101 0.932396 4 Cl pz
52 0.862486 2 Cl px 97 -0.600338 4 Cl pz
48 -0.527512 2 Cl px 53 -0.527593 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.463164D-02
MO Center= -2.2D-01, 4.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.156402 1 C s 51 -1.682670 2 Cl s
98 -1.682603 4 Cl s 15 1.146101 1 C px
52 0.557032 2 Cl px 17 0.489863 1 C pz
100 0.480164 4 Cl py 101 0.407121 4 Cl pz
53 0.331399 2 Cl py 49 -0.320404 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.279105D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.372211 1 C pz 51 1.324104 2 Cl s
98 -1.326410 4 Cl s 15 -0.632570 1 C px
99 -0.600463 4 Cl px 52 0.546612 2 Cl px
54 0.404883 2 Cl pz 100 0.361016 4 Cl py
53 -0.333233 2 Cl py 95 0.332942 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.271054D-02
MO Center= 6.5D-02, -1.9D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.445509 1 C s 51 -4.612074 2 Cl s
98 -4.611698 4 Cl s 15 3.449688 1 C px
17 1.896963 1 C pz 54 -1.553381 2 Cl pz
10 -1.518231 1 C s 99 -1.315760 4 Cl px
16 -1.283714 1 C py 101 0.711929 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.795459D-02
MO Center= 1.0D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.339686 2 Cl py 100 -1.296737 4 Cl py
99 -0.647248 4 Cl px 49 -0.570104 2 Cl py
52 0.562769 2 Cl px 96 0.545210 4 Cl py
95 0.255124 4 Cl px 48 -0.206501 2 Cl px
101 0.125090 4 Cl pz 98 -0.080288 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016002D-01
MO Center= -7.0D-02, 4.2D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.589370 2 Cl s 98 2.590087 4 Cl s
14 -2.067969 1 C s 70 -2.053924 3 H s
15 -2.036730 1 C px 10 -1.464710 1 C s
100 1.226644 4 Cl py 53 1.145931 2 Cl py
17 -0.779598 1 C pz 16 -0.678454 1 C py
Vector 31 Occ=0.000000D+00 E= 1.113454D-01
MO Center= -6.3D-01, -7.0D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.071449 1 C py 14 -1.869761 1 C s
51 1.477965 2 Cl s 98 1.463492 4 Cl s
53 -1.193571 2 Cl py 100 -0.980163 4 Cl py
70 -0.814930 3 H s 99 -0.771510 4 Cl px
97 -0.673774 4 Cl pz 10 -0.661602 1 C s
Vector 32 Occ=0.000000D+00 E= 1.119020D-01
MO Center= -4.4D-01, 1.8D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.198409 1 C pz 51 2.929139 2 Cl s
98 -2.939923 4 Cl s 15 -1.475784 1 C px
54 -1.279880 2 Cl pz 99 1.156491 4 Cl px
97 0.896695 4 Cl pz 16 0.753338 1 C py
48 -0.646736 2 Cl px 13 0.641351 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.376379D-01
MO Center= 5.7D-01, -2.2D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.367966 1 C pz 51 2.498639 2 Cl s
98 -2.491764 4 Cl s 99 1.829222 4 Cl px
15 -1.557817 1 C px 52 -1.542699 2 Cl px
54 -1.229569 2 Cl pz 13 -0.923778 1 C pz
48 0.837041 2 Cl px 16 0.802077 1 C py
Vector 34 Occ=0.000000D+00 E= 1.439026D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.705617 3 H s 16 -4.247127 1 C py
14 -4.110089 1 C s 15 3.549357 1 C px
51 -2.970542 2 Cl s 98 -2.973269 4 Cl s
17 2.649572 1 C pz 10 1.343932 1 C s
35 1.161617 2 Cl s 82 1.162261 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.573500D-01
MO Center= -5.4D-02, -1.8D-02, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.709182 1 C s 51 -11.423382 2 Cl s
98 -11.424094 4 Cl s 101 4.016756 4 Cl pz
52 3.041167 2 Cl px 15 2.669944 1 C px
35 2.623187 2 Cl s 82 2.623377 4 Cl s
70 -2.310361 3 H s 54 -2.174509 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.916435D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.473858 2 Cl s 98 -13.478592 4 Cl s
17 7.668889 1 C pz 101 4.210088 4 Cl pz
52 -3.769473 2 Cl px 15 -3.538484 1 C px
35 -3.393226 2 Cl s 82 3.394008 4 Cl s
16 1.818550 1 C py 54 1.570362 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.956721D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.746022 3 H s 16 -3.458917 1 C py
70 2.867911 3 H s 10 -2.840482 1 C s
15 2.293965 1 C px 17 1.876291 1 C pz
51 -1.877536 2 Cl s 98 -1.864600 4 Cl s
14 -1.664736 1 C s 12 -0.971208 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784035D-01
MO Center= 4.8D-02, -9.5D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.104805 1 C s 10 3.239114 1 C s
69 -2.115305 3 H s 51 -1.871598 2 Cl s
98 -1.872177 4 Cl s 35 1.814909 2 Cl s
82 1.815774 4 Cl s 6 -1.382319 1 C s
101 1.239699 4 Cl pz 52 1.094490 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.985096D-01
MO Center= -7.1D-02, 1.5D-01, -6.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.846267 2 Cl s 82 -1.845441 4 Cl s
97 1.273397 4 Cl pz 101 -1.268503 4 Cl pz
54 -1.135917 2 Cl pz 48 -0.941313 2 Cl px
51 -0.890604 2 Cl s 98 0.889738 4 Cl s
50 0.855390 2 Cl pz 52 0.726915 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.127013D-01
MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.615939 2 Cl py 35 0.605163 2 Cl s
82 -0.604334 4 Cl s 97 0.561823 4 Cl pz
112 -0.541401 4 Cl dyz 54 -0.504074 2 Cl pz
101 -0.498521 4 Cl pz 62 0.487757 2 Cl dxy
53 -0.465757 2 Cl py 28 0.461969 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.147206D-01
MO Center= -1.3D-01, -1.5D-01, -2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.841784 1 C s 14 -6.506434 1 C s
6 -3.767046 1 C s 24 -2.119537 1 C dxx
27 -1.962064 1 C dyy 70 1.957862 3 H s
29 -1.935130 1 C dzz 97 1.523739 4 Cl pz
11 1.293741 1 C px 51 1.282531 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.473182D-01
MO Center= -1.2D-01, 1.2D-01, -8.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.278622 3 H s 69 -2.218583 3 H s
16 2.175932 1 C py 35 -2.127536 2 Cl s
82 -2.126993 4 Cl s 15 -1.725720 1 C px
51 1.637068 2 Cl s 98 1.637200 4 Cl s
17 -1.313848 1 C pz 54 1.142234 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.532578D-01
MO Center= 5.3D-02, -1.3D-02, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.096133 1 C s 97 1.499163 4 Cl pz
48 1.179968 2 Cl px 51 -1.084549 2 Cl s
98 -1.084570 4 Cl s 15 1.066626 1 C px
35 -0.983010 2 Cl s 82 -0.983036 4 Cl s
70 0.966281 3 H s 49 -0.787067 2 Cl py
Vector 44 Occ=0.000000D+00 E= 4.565705D-01
MO Center= 4.6D-01, 8.8D-02, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.646403 2 Cl s 82 1.645843 4 Cl s
51 -1.636695 2 Cl s 98 -1.636887 4 Cl s
14 1.546438 1 C s 95 1.282627 4 Cl px
15 0.993305 1 C px 49 0.983733 2 Cl py
54 -0.829265 2 Cl pz 50 0.814659 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.607794D-01
MO Center= -1.7D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.405640 2 Cl s 98 -2.412365 4 Cl s
13 1.546166 1 C pz 50 1.436316 2 Cl pz
97 1.332624 4 Cl pz 17 1.012568 1 C pz
11 -0.714125 1 C px 95 -0.646577 4 Cl px
48 -0.629592 2 Cl px 99 0.604392 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.634474D-01
MO Center= 5.5D-02, -7.2D-02, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.030054 1 C s 70 -2.859599 3 H s
69 -2.268659 3 H s 51 -2.219976 2 Cl s
98 -2.214169 4 Cl s 16 1.506245 1 C py
35 1.072559 2 Cl s 82 1.070797 4 Cl s
95 0.707264 4 Cl px 96 -0.678811 4 Cl py
Vector 47 Occ=0.000000D+00 E= 4.746743D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.638740 1 C pz 48 -1.562806 2 Cl px
97 1.366962 4 Cl pz 49 1.105720 2 Cl py
95 1.077597 4 Cl px 99 -0.884141 4 Cl px
96 -0.856229 4 Cl py 11 -0.756279 1 C px
52 0.741483 2 Cl px 100 0.689064 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.854208D-01
MO Center= 1.1D-01, -1.9D-02, 5.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.085276 2 Cl px 95 -0.985806 4 Cl px
96 -0.898182 4 Cl py 49 0.847226 2 Cl py
99 0.731420 4 Cl px 52 -0.652367 2 Cl px
53 -0.636061 2 Cl py 100 0.595042 4 Cl py
65 -0.586228 2 Cl dyz 46 -0.448527 2 Cl py
Vector 49 Occ=0.000000D+00 E= 5.089279D-01
MO Center= -3.2D-01, 8.0D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.857112 2 Cl s 98 -3.855924 4 Cl s
10 3.823277 1 C s 14 3.362658 1 C s
70 2.134314 3 H s 35 2.108346 2 Cl s
82 2.106934 4 Cl s 15 2.070391 1 C px
6 -1.450302 1 C s 17 1.210413 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.152230D-01
MO Center= -2.7D-01, -6.6D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.128098 1 C py 12 -0.825658 1 C py
51 0.811138 2 Cl s 98 0.812091 4 Cl s
11 -0.632797 1 C px 70 -0.568179 3 H s
14 -0.527454 1 C s 69 -0.507414 3 H s
68 0.502661 3 H s 7 0.431723 1 C px
Vector 51 Occ=0.000000D+00 E= 5.309719D-01
MO Center= 7.3D-02, 2.8D-02, 2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.353717 2 Cl s 98 -5.356133 4 Cl s
35 -2.914619 2 Cl s 82 2.915267 4 Cl s
17 2.353109 1 C pz 101 1.447381 4 Cl pz
13 1.310582 1 C pz 34 1.199835 2 Cl s
52 -1.200802 2 Cl px 81 -1.200146 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.383023D-01
MO Center= 1.5D-01, -1.7D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.414779 2 Cl s 98 -1.414819 4 Cl s
49 0.974008 2 Cl py 96 -0.896849 4 Cl py
65 0.780549 2 Cl dyz 35 -0.773432 2 Cl s
82 0.773128 4 Cl s 17 0.631225 1 C pz
52 -0.554535 2 Cl px 100 0.520428 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.573050D-01
MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.167976 1 C s 14 -6.317263 1 C s
69 -4.355221 3 H s 35 -3.285870 2 Cl s
82 -3.284932 4 Cl s 51 3.266184 2 Cl s
98 3.266591 4 Cl s 6 -2.425860 1 C s
11 -1.853077 1 C px 12 1.728723 1 C py
Vector 54 Occ=0.000000D+00 E= 5.742824D-01
MO Center= -7.5D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.653976 1 C s 69 -1.740942 3 H s
10 1.585658 1 C s 35 1.574991 2 Cl s
82 1.574915 4 Cl s 12 1.430579 1 C py
51 -1.408240 2 Cl s 98 -1.407838 4 Cl s
52 0.692978 2 Cl px 34 -0.600605 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.337521D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.097097 1 C s 35 8.863919 2 Cl s
82 8.858680 4 Cl s 10 -6.865746 1 C s
51 -5.824102 2 Cl s 98 -5.820160 4 Cl s
34 -3.004419 2 Cl s 81 -3.002538 4 Cl s
6 2.303880 1 C s 11 -1.973546 1 C px
Vector 56 Occ=0.000000D+00 E= 6.441827D-01
MO Center= -1.3D-02, 3.6D-04, -5.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.992338 2 Cl s 82 -8.999988 4 Cl s
51 -6.616937 2 Cl s 98 6.622245 4 Cl s
17 -3.418580 1 C pz 34 -3.165481 2 Cl s
81 3.168050 4 Cl s 101 -2.207853 4 Cl pz
13 2.155531 1 C pz 61 -1.882035 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.187416D-01
MO Center= -2.4D-01, 1.6D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.682017 2 Cl s 82 -3.682325 4 Cl s
51 -3.118781 2 Cl s 98 3.119193 4 Cl s
17 -2.239210 1 C pz 13 2.012202 1 C pz
52 1.160564 2 Cl px 95 1.117092 4 Cl px
34 -1.090056 2 Cl s 81 1.090139 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.919069D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.268923 1 C py 68 -1.976803 3 H s
70 1.481090 3 H s 16 -1.423225 1 C py
10 1.416115 1 C s 35 1.107608 2 Cl s
82 1.108341 4 Cl s 14 -0.986995 1 C s
112 0.968900 4 Cl dyz 13 -0.883724 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.263928D-01
MO Center= -6.6D-02, -1.2D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.907861 2 Cl s 82 1.904073 4 Cl s
14 1.828025 1 C s 6 -1.686064 1 C s
68 1.520887 3 H s 10 1.294038 1 C s
11 1.178232 1 C px 27 -1.072774 1 C dyy
24 -0.931307 1 C dxx 12 -0.924187 1 C py
Vector 60 Occ=0.000000D+00 E= 8.841510D-01
MO Center= -1.2D-01, 3.2D-02, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.471321 2 Cl s 82 -4.470463 4 Cl s
34 -1.862708 2 Cl s 81 1.862548 4 Cl s
51 -1.596806 2 Cl s 98 1.596731 4 Cl s
111 1.418802 4 Cl dyy 64 -1.307660 2 Cl dyy
97 1.304403 4 Cl pz 108 1.303197 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.306005D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.937747 1 C s 35 -4.706360 2 Cl s
82 -4.705836 4 Cl s 11 2.670252 1 C px
14 -2.089282 1 C s 34 1.438200 2 Cl s
81 1.438041 4 Cl s 51 1.371603 2 Cl s
98 1.371273 4 Cl s 13 1.273782 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.531784D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.932449 2 Cl s 82 -3.935886 4 Cl s
13 1.976080 1 C pz 34 -1.302060 2 Cl s
81 1.303124 4 Cl s 51 -1.217488 2 Cl s
98 1.218421 4 Cl s 48 -1.053965 2 Cl px
64 -1.034272 2 Cl dyy 28 -0.974464 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062057D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.538112 1 C s 35 -4.065511 2 Cl s
82 -4.067046 4 Cl s 14 -3.555370 1 C s
25 -2.079494 1 C dxy 68 -1.900711 3 H s
6 -1.446801 1 C s 34 1.322343 2 Cl s
81 1.322792 4 Cl s 24 -1.180579 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.159163D+00
MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.995928 1 C s 35 -4.757631 2 Cl s
82 -4.754519 4 Cl s 14 -3.936514 1 C s
27 -2.855917 1 C dyy 6 -2.203399 1 C s
11 1.921661 1 C px 51 1.888778 2 Cl s
98 1.887918 4 Cl s 12 -1.356956 1 C py
Vector 65 Occ=0.000000D+00 E= 1.199328D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.135301 2 Cl s 82 -5.138778 4 Cl s
13 4.234285 1 C pz 11 -1.953911 1 C px
26 1.674409 1 C dxz 97 1.633546 4 Cl pz
48 -1.398500 2 Cl px 34 -1.344918 2 Cl s
81 1.345650 4 Cl s 51 -1.076413 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.247023D+00
MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.036800 1 C s 26 -2.518410 1 C dxz
35 -2.095484 2 Cl s 82 -2.093313 4 Cl s
24 -2.075901 1 C dxx 68 2.069118 3 H s
6 -1.854144 1 C s 27 -1.847809 1 C dyy
69 -1.559984 3 H s 28 1.360988 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334468D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.997474 1 C dyz 26 -1.802228 1 C dxz
29 -1.787610 1 C dzz 25 -1.743194 1 C dxy
76 -1.279952 3 H pz 24 1.214996 1 C dxx
63 1.132287 2 Cl dxz 113 1.116930 4 Cl dzz
94 -1.027552 4 Cl pz 13 -0.888952 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403942D+00
MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.332071 1 C s 68 4.249797 3 H s
6 -4.186667 1 C s 29 -3.567138 1 C dzz
24 -3.361728 1 C dxx 27 -3.256568 1 C dyy
25 2.108248 1 C dxy 75 -1.938632 3 H py
69 1.850869 3 H s 35 1.662438 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.483054D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.273351 1 C s 68 -2.822688 3 H s
29 -2.794374 1 C dzz 14 -2.646065 1 C s
69 -2.584007 3 H s 24 -2.058670 1 C dxx
27 -1.665023 1 C dyy 11 -1.493728 1 C px
12 1.458618 1 C py 26 1.374112 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.755864D+00
MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.458610 2 Cl s 82 -11.457313 4 Cl s
51 -5.070493 2 Cl s 98 5.070553 4 Cl s
61 -3.589062 2 Cl dxx 64 -3.578337 2 Cl dyy
111 3.566016 4 Cl dyy 113 3.578904 4 Cl dzz
108 3.548233 4 Cl dxx 66 -3.527205 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776070D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.148197 2 Cl s 82 11.150891 4 Cl s
14 7.085194 1 C s 10 -5.648651 1 C s
51 -4.399426 2 Cl s 98 -4.401018 4 Cl s
113 -3.656911 4 Cl dzz 61 -3.557306 2 Cl dxx
66 -3.544287 2 Cl dzz 64 -3.436928 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250025D+00
MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.301094 2 Cl py 93 -1.262662 4 Cl py
43 1.228564 2 Cl py 90 1.189328 4 Cl py
49 0.720826 2 Cl py 96 0.712438 4 Cl py
92 -0.632203 4 Cl px 89 0.599725 4 Cl px
14 -0.594636 1 C s 45 -0.556578 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267686D+00
MO Center= 1.5D-01, -7.1D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.417755 4 Cl px 89 1.320436 4 Cl px
47 1.015157 2 Cl pz 95 0.911263 4 Cl px
44 -0.900998 2 Cl pz 42 -0.844773 2 Cl px
45 0.846035 2 Cl px 46 0.680483 2 Cl py
48 -0.643447 2 Cl px 43 -0.602693 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304194D+00
MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426983 4 Cl py 90 -1.280784 4 Cl py
46 -1.114410 2 Cl py 43 1.038460 2 Cl py
47 0.990602 2 Cl pz 44 -0.833978 2 Cl pz
96 -0.821183 4 Cl py 49 0.674499 2 Cl py
50 -0.540183 2 Cl pz 84 0.499477 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.318971D+00
MO Center= 1.3D-01, -4.3D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.229188 4 Cl px 89 -1.114647 4 Cl px
47 1.082920 2 Cl pz 44 -1.027620 2 Cl pz
68 0.867605 3 H s 45 0.766583 2 Cl px
95 -0.688597 4 Cl px 50 -0.667731 2 Cl pz
42 -0.639576 2 Cl px 93 -0.627262 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.364798D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.234475 4 Cl pz 45 -1.040466 2 Cl px
91 -1.029562 4 Cl pz 42 0.875674 2 Cl px
97 -0.620190 4 Cl pz 46 0.610744 2 Cl py
57 -0.599956 2 Cl dxz 13 0.585790 1 C pz
43 -0.518365 2 Cl py 48 0.494764 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377354D+00
MO Center= 8.0D-02, -1.5D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.771026 1 C s 68 1.305859 3 H s
103 0.901575 4 Cl dxy 45 0.737197 2 Cl px
94 0.686282 4 Cl pz 56 0.656981 2 Cl dxy
42 -0.618346 2 Cl px 69 -0.595153 3 H s
109 -0.583091 4 Cl dxy 91 -0.578229 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391824D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.903597 2 Cl dyz 105 -0.614750 4 Cl dyy
65 -0.607724 2 Cl dyz 103 0.599924 4 Cl dxy
102 0.537844 4 Cl dxx 68 0.482495 3 H s
111 0.438903 4 Cl dyy 58 -0.427478 2 Cl dyy
57 0.423850 2 Cl dxz 109 -0.395178 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.395936D+00
MO Center= 7.5D-02, -3.6D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.156282 2 Cl dyz 103 -0.952522 4 Cl dxy
65 -0.734485 2 Cl dyz 109 0.619265 4 Cl dxy
105 0.428452 4 Cl dyy 46 0.400509 2 Cl py
102 -0.399865 4 Cl dxx 56 0.392623 2 Cl dxy
93 -0.394463 4 Cl py 57 0.386375 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408696D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.837695 4 Cl pz 51 0.828692 2 Cl s
98 -0.828548 4 Cl s 17 0.721263 1 C pz
103 -0.697851 4 Cl dxy 47 -0.669679 2 Cl pz
57 -0.605014 2 Cl dxz 91 0.594125 4 Cl pz
45 0.546816 2 Cl px 56 0.549433 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.456511D+00
MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.359490 1 C s 68 -0.994108 3 H s
35 -0.894609 2 Cl s 82 -0.894467 4 Cl s
57 -0.879552 2 Cl dxz 94 -0.872447 4 Cl pz
70 0.732149 3 H s 103 0.683055 4 Cl dxy
45 -0.676216 2 Cl px 91 0.659407 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490075D+00
MO Center= 1.1D-01, -6.8D-02, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.147759 4 Cl dyz 112 -1.034426 4 Cl dyz
56 -0.879547 2 Cl dxy 62 0.765968 2 Cl dxy
28 -0.717331 1 C dyz 104 0.616995 4 Cl dxz
110 -0.505683 4 Cl dxz 59 0.475369 2 Cl dyz
55 -0.469782 2 Cl dxx 61 0.459563 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.527548D+00
MO Center= 9.8D-02, -2.6D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.989953 4 Cl dyz 104 0.914344 4 Cl dxz
110 -0.857223 4 Cl dxz 112 -0.850269 4 Cl dyz
59 -0.797928 2 Cl dyz 65 0.682463 2 Cl dyz
12 -0.575804 1 C py 10 -0.555116 1 C s
55 0.555763 2 Cl dxx 61 -0.525903 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544499D+00
MO Center= 6.5D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.776449 3 H s 10 1.690666 1 C s
35 -1.671391 2 Cl s 82 -1.672555 4 Cl s
66 0.907792 2 Cl dzz 56 -0.788715 2 Cl dxy
6 -0.735508 1 C s 108 0.711918 4 Cl dxx
69 -0.685216 3 H s 62 0.679209 2 Cl dxy
Vector 85 Occ=0.000000D+00 E= 2.570339D+00
MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.030311 4 Cl dxz 110 -0.861507 4 Cl dxz
35 -0.702391 2 Cl s 82 0.701894 4 Cl s
63 0.695790 2 Cl dxz 57 -0.677586 2 Cl dxz
60 0.679965 2 Cl dzz 106 -0.661600 4 Cl dyz
112 0.623294 4 Cl dyz 64 0.555064 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.717779D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.704085 1 C s 68 -1.237043 3 H s
14 -1.167264 1 C s 12 1.010972 1 C py
8 -0.981361 1 C py 7 -0.925519 1 C px
4 0.864071 1 C py 35 -0.756644 2 Cl s
82 -0.746495 4 Cl s 3 0.713498 1 C px
Vector 87 Occ=0.000000D+00 E= 2.733294D+00
MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.759455 2 Cl s 82 -4.761871 4 Cl s
13 2.364610 1 C pz 111 1.282063 4 Cl dyy
34 -1.216795 2 Cl s 81 1.217531 4 Cl s
108 1.213266 4 Cl dxx 94 1.142837 4 Cl pz
11 -1.090891 1 C px 64 -1.080425 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.758976D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.102379 3 H s 35 -2.768197 2 Cl s
82 -2.766362 4 Cl s 10 2.227674 1 C s
11 1.694995 1 C px 12 -1.241871 1 C py
6 -1.142924 1 C s 13 1.077108 1 C pz
67 -1.031178 3 H s 63 0.938890 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.991701D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.607521 2 Cl s 82 -2.608504 4 Cl s
10 2.562004 1 C s 68 -2.528547 3 H s
94 1.987558 4 Cl pz 29 1.850095 1 C dzz
45 1.552661 2 Cl px 6 1.410054 1 C s
14 -1.309808 1 C s 91 -1.025694 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.186633D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.806955 1 C s 68 -2.667179 3 H s
35 -1.646106 2 Cl s 82 -1.646360 4 Cl s
14 -1.636858 1 C s 25 -1.562040 1 C dxy
19 1.279349 1 C dxy 26 0.914207 1 C dxz
28 -0.867078 1 C dyz 7 -0.750728 1 C px
Vector 91 Occ=0.000000D+00 E= 3.253374D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.460449 3 H s 6 -1.202791 1 C s
27 -1.178446 1 C dyy 11 1.086046 1 C px
29 -0.872280 1 C dzz 25 0.812252 1 C dxy
20 -0.792797 1 C dxz 35 -0.754199 2 Cl s
82 -0.754965 4 Cl s 18 -0.749701 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.255866D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.633884 1 C pz 94 1.363889 4 Cl pz
28 -1.135024 1 C dyz 45 -1.080529 2 Cl px
22 0.997383 1 C dyz 113 -0.944080 4 Cl dzz
5 -0.934050 1 C pz 25 0.934205 1 C dxy
29 0.928321 1 C dzz 26 0.880494 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.286929D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.310130 1 C dxz 22 -1.134519 1 C dyz
35 1.137154 2 Cl s 82 -1.136961 4 Cl s
9 1.119437 1 C pz 13 1.051986 1 C pz
94 0.974506 4 Cl pz 20 -0.934263 1 C dxz
45 -0.755921 2 Cl px 24 -0.732262 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.441605D+00
MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.756524 3 H s 10 2.676565 1 C s
6 -2.585526 1 C s 27 -1.910188 1 C dyy
24 -1.619047 1 C dxx 26 -1.618385 1 C dxz
8 -1.587572 1 C py 28 1.327916 1 C dyz
35 -1.267285 2 Cl s 82 -1.269497 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.462706D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.519910 2 Cl s 82 -1.520694 4 Cl s
113 0.925775 4 Cl dzz 20 -0.917648 1 C dxz
9 -0.910467 1 C pz 34 0.894776 2 Cl s
81 -0.897898 4 Cl s 23 -0.766037 1 C dzz
61 -0.761168 2 Cl dxx 51 -0.756790 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.466468D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.713213 1 C px 68 1.547218 3 H s
8 -1.406665 1 C py 94 1.178422 4 Cl pz
9 1.123133 1 C pz 113 -1.113186 4 Cl dzz
69 1.085464 3 H s 45 0.856648 2 Cl px
75 -0.851987 3 H py 3 -0.791028 1 C px
Vector 97 Occ=0.000000D+00 E= 3.917902D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.849939 3 H px 72 0.815571 3 H py
74 -0.697447 3 H px 75 -0.674267 3 H py
14 0.617926 1 C s 10 0.531943 1 C s
24 -0.398432 1 C dxx 51 -0.357414 2 Cl s
98 -0.357616 4 Cl s 11 0.355568 1 C px
Vector 98 Occ=0.000000D+00 E= 3.985241D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.150624 1 C pz 34 -1.106565 2 Cl s
81 1.107313 4 Cl s 73 1.074934 3 H pz
76 -1.054005 3 H pz 28 0.641973 1 C dyz
11 -0.531131 1 C px 22 -0.513444 1 C dyz
71 -0.496399 3 H px 74 0.486721 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484926D+00
MO Center= 1.7D-02, 2.2D-02, 2.4D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.363235 2 Cl s 82 7.362450 4 Cl s
34 4.714704 2 Cl s 81 4.713831 4 Cl s
14 3.648732 1 C s 113 -3.079175 4 Cl dzz
61 -2.988596 2 Cl dxx 66 -2.984478 2 Cl dzz
108 -2.896791 4 Cl dxx 64 -2.878406 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.569046D+00
MO Center= 1.0D-01, -4.1D-02, 5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.210849 2 Cl s 82 -8.211687 4 Cl s
34 4.717228 2 Cl s 81 -4.717387 4 Cl s
108 3.103594 4 Cl dxx 111 3.111059 4 Cl dyy
64 -3.084310 2 Cl dyy 66 -3.037017 2 Cl dzz
61 -2.972352 2 Cl dxx 113 2.879741 4 Cl dzz
Vector 101 Occ=0.000000D+00 E= 4.696556D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.555829 2 Cl s 82 2.557688 4 Cl s
10 -1.905950 1 C s 34 1.648922 2 Cl s
81 1.649766 4 Cl s 69 1.181816 3 H s
111 -0.988874 4 Cl dyy 64 -0.961626 2 Cl dyy
108 -0.962726 4 Cl dxx 19 -0.932750 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.575989D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.678314 1 C s 10 6.598797 1 C s
18 -3.213411 1 C dxx 21 -3.207806 1 C dyy
23 -3.218170 1 C dzz 24 -2.500636 1 C dxx
27 -2.502850 1 C dyy 29 -2.508329 1 C dzz
2 -1.857569 1 C s 14 -1.637097 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433654D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407234 2 Cl s 81 3.407661 4 Cl s
35 3.345322 2 Cl s 82 3.345989 4 Cl s
32 -2.229230 2 Cl s 79 -2.229537 4 Cl s
55 -1.805113 2 Cl dxx 58 -1.804514 2 Cl dyy
60 -1.803650 2 Cl dzz 102 -1.803373 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.436964D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.527379 2 Cl s 82 -3.527072 4 Cl s
34 3.395022 2 Cl s 81 -3.394541 4 Cl s
32 -2.231113 2 Cl s 79 2.230808 4 Cl s
55 -1.823372 2 Cl dxx 58 -1.818364 2 Cl dyy
60 -1.820056 2 Cl dzz 107 1.826801 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588880D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.250190 2 Cl py 37 2.226861 2 Cl py
87 2.221708 4 Cl py 84 2.198670 4 Cl py
43 -1.578568 2 Cl py 90 -1.558497 4 Cl py
86 0.978457 4 Cl px 83 0.968337 4 Cl px
39 0.923766 2 Cl px 36 0.914203 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591516D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.323504 4 Cl px 83 2.299877 4 Cl px
89 -1.632770 4 Cl px 39 -1.533671 2 Cl px
41 -1.530811 2 Cl pz 36 -1.518159 2 Cl px
38 -1.515150 2 Cl pz 40 -1.108593 2 Cl py
37 -1.097392 2 Cl py 42 1.077916 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599266D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.333732 4 Cl py 84 2.311791 4 Cl py
40 -1.948022 2 Cl py 37 -1.929651 2 Cl py
90 -1.651566 4 Cl py 41 1.466416 2 Cl pz
38 1.452651 2 Cl pz 43 1.376941 2 Cl py
44 -1.039710 2 Cl pz 93 0.889069 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610708D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.239652 4 Cl px 83 2.220981 4 Cl px
41 1.935752 2 Cl pz 38 1.919472 2 Cl pz
89 -1.599494 4 Cl px 39 1.393800 2 Cl px
36 1.382346 2 Cl px 44 -1.379538 2 Cl pz
42 -0.998901 2 Cl px 87 -0.978945 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678225D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477526 4 Cl pz 88 2.481557 4 Cl pz
36 -1.932919 2 Cl px 39 -1.936007 2 Cl px
91 -1.888241 4 Cl pz 42 1.473218 2 Cl px
94 1.321096 4 Cl pz 38 1.227126 2 Cl pz
41 1.229136 2 Cl pz 45 -1.026653 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.749507D+01
MO Center= 1.3D-01, -5.7D-02, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536039 4 Cl pz 88 2.525366 4 Cl pz
91 -2.007501 4 Cl pz 36 1.853182 2 Cl px
39 1.845291 2 Cl px 38 -1.554418 2 Cl pz
41 -1.548031 2 Cl pz 94 1.549410 4 Cl pz
42 -1.468775 2 Cl px 44 1.227549 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397540D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.708299 1 C s 6 5.342956 1 C s
2 -4.387142 1 C s 29 -2.779063 1 C dzz
24 -2.708890 1 C dxx 27 -2.664894 1 C dyy
18 -2.635042 1 C dxx 23 -2.641828 1 C dzz
21 -2.627881 1 C dyy 1 2.513832 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213415D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398843 2 Cl s 78 1.399077 4 Cl s
32 -1.246538 2 Cl s 79 -1.246747 4 Cl s
30 -1.099686 2 Cl s 77 -1.099869 4 Cl s
34 0.775854 2 Cl s 81 0.775973 4 Cl s
35 0.771807 2 Cl s 82 0.771982 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213687D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399295 2 Cl s 78 -1.399062 4 Cl s
32 -1.247972 2 Cl s 79 1.247765 4 Cl s
30 -1.099915 2 Cl s 77 1.099732 4 Cl s
35 0.805779 2 Cl s 82 -0.805684 4 Cl s
34 0.771463 2 Cl s 81 -0.771331 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027030D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653942 4 Cl s 77 0.411429 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027030D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653942 2 Cl s 30 0.411429 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065875D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566512 1 C s 2 0.452997 1 C s
10 0.050853 1 C s 6 0.031159 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844916D+00
MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.602670 4 Cl s 79 0.487625 4 Cl s
78 -0.320488 4 Cl s 33 -0.126686 2 Cl s
77 -0.119355 4 Cl s 32 -0.102474 2 Cl s
31 0.067354 2 Cl s 30 0.025084 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844896D+00
MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.602659 2 Cl s 32 0.487628 2 Cl s
31 -0.320489 2 Cl s 80 0.126630 4 Cl s
30 -0.119356 2 Cl s 79 0.102489 4 Cl s
78 -0.067357 4 Cl s 77 -0.025084 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570378D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.236334 4 Cl pz 88 0.335149 4 Cl pz
83 0.049071 4 Cl px 91 0.046191 4 Cl pz
36 -0.034590 2 Cl px
Vector 7 Occ=1.000000D+00 E=-7.570360D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.931864 2 Cl px 38 -0.675780 2 Cl pz
37 -0.453744 2 Cl py 39 0.252613 2 Cl px
41 -0.183194 2 Cl pz 40 -0.123000 2 Cl py
85 0.045891 4 Cl pz 42 0.034891 2 Cl px
44 -0.025236 2 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.563103D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.064283 4 Cl px 84 -0.632980 4 Cl py
86 0.288367 4 Cl px 87 -0.171506 4 Cl py
85 -0.042114 4 Cl pz 89 0.038314 4 Cl px
Vector 9 Occ=1.000000D+00 E=-7.563085D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.035090 2 Cl pz 36 0.566961 2 Cl px
37 -0.377201 2 Cl py 41 0.280458 2 Cl pz
39 0.153617 2 Cl px 40 -0.102203 2 Cl py
44 0.037245 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.561877D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.064438 4 Cl py 83 0.632023 4 Cl px
87 0.288383 4 Cl py 86 0.171231 4 Cl px
90 0.038687 4 Cl py 37 -0.035085 2 Cl py
85 -0.025485 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561860D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.088586 2 Cl py 36 0.585070 2 Cl px
40 0.294925 2 Cl py 39 0.158510 2 Cl px
38 0.076188 2 Cl pz 43 0.039511 2 Cl py
84 0.034294 4 Cl py
Vector 12 Occ=1.000000D+00 E=-1.015306D+00
MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405695 2 Cl s 81 0.405936 4 Cl s
6 0.247262 1 C s 33 -0.236819 2 Cl s
80 -0.236960 4 Cl s 35 0.138336 2 Cl s
82 0.138430 4 Cl s 32 -0.122164 2 Cl s
79 -0.122236 4 Cl s 2 -0.092847 1 C s
Vector 13 Occ=1.000000D+00 E=-9.443679D-01
MO Center= 3.7D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482655 2 Cl s 81 -0.482442 4 Cl s
33 -0.280612 2 Cl s 80 0.280487 4 Cl s
35 0.180735 2 Cl s 82 -0.180656 4 Cl s
32 -0.144732 2 Cl s 79 0.144666 4 Cl s
9 -0.086946 1 C pz 51 0.080401 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.062834D-01
MO Center= -3.9D-01, 2.7D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406642 1 C s 34 -0.255032 2 Cl s
81 -0.255051 4 Cl s 68 0.155615 3 H s
35 -0.151545 2 Cl s 82 -0.151550 4 Cl s
33 0.148482 2 Cl s 80 0.148491 4 Cl s
94 -0.135671 4 Cl pz 2 -0.129752 1 C s
Vector 15 Occ=1.000000D+00 E=-5.544099D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235518 2 Cl pz 94 -0.212903 4 Cl pz
68 -0.197508 3 H s 7 0.172693 1 C px
38 -0.151295 2 Cl pz 85 0.136597 4 Cl pz
8 -0.133821 1 C py 67 -0.125155 3 H s
3 0.115811 1 C px 9 0.111606 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.227665D-01
MO Center= 3.1D-02, -2.6D-02, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318750 4 Cl pz 45 0.293942 2 Cl px
9 0.211369 1 C pz 85 0.204494 4 Cl pz
36 -0.186863 2 Cl px 91 -0.151431 4 Cl pz
35 0.139155 2 Cl s 82 -0.139081 4 Cl s
42 0.137914 2 Cl px 97 -0.132308 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.541404D-01
MO Center= -5.5D-03, -2.2D-02, 3.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294295 2 Cl py 93 0.268900 4 Cl py
92 0.232862 4 Cl px 45 0.183170 2 Cl px
37 -0.177771 2 Cl py 49 0.162294 2 Cl py
84 -0.162823 4 Cl py 96 0.149035 4 Cl py
83 -0.143049 4 Cl px 43 0.131508 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.030246D-01
MO Center= 1.8D-02, 2.8D-03, 8.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.280139 4 Cl px 93 -0.230801 4 Cl py
45 0.229370 2 Cl px 47 0.224040 2 Cl pz
46 -0.204284 2 Cl py 95 0.182651 4 Cl px
83 -0.172855 4 Cl px 50 0.155962 2 Cl pz
96 -0.149531 4 Cl py 36 -0.143066 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.977834D-01
MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408119 4 Cl py 46 -0.368776 2 Cl py
96 0.261422 4 Cl py 84 -0.248278 4 Cl py
49 -0.236700 2 Cl py 37 0.223621 2 Cl py
90 0.187727 4 Cl py 43 -0.168957 2 Cl py
47 0.145923 2 Cl pz 45 -0.103483 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.908389D-01
MO Center= 8.8D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401730 4 Cl px 47 0.372191 2 Cl pz
95 -0.265768 4 Cl px 50 0.242374 2 Cl pz
83 0.241219 4 Cl px 38 -0.227403 2 Cl pz
89 -0.182640 4 Cl px 44 0.173117 2 Cl pz
45 0.173517 2 Cl px 94 0.122495 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.322125D-02
MO Center= -5.3D-01, -2.1D-03, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389215 1 C py 16 0.373384 1 C py
11 0.270725 1 C px 8 0.264913 1 C py
10 -0.243590 1 C s 15 0.238529 1 C px
96 -0.188398 4 Cl py 49 -0.187009 2 Cl py
4 0.177185 1 C py 7 0.175198 1 C px
Vector 22 Occ=0.000000D+00 E= 5.873074D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.375654 3 H s 14 -1.522579 1 C s
15 0.856413 1 C px 16 -0.834812 1 C py
17 0.594066 1 C pz 51 -0.515226 2 Cl s
98 -0.515948 4 Cl s 10 -0.355276 1 C s
54 -0.227065 2 Cl pz 97 -0.197049 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.488156D-02
MO Center= 4.9D-01, -1.3D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.223376 1 C s 51 -3.483769 2 Cl s
98 -3.484665 4 Cl s 15 1.739905 1 C px
101 1.740087 4 Cl pz 52 1.227619 2 Cl px
54 -1.137309 2 Cl pz 17 0.955878 1 C pz
16 -0.641565 1 C py 53 -0.514544 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.736524D-02
MO Center= 8.4D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.085593 2 Cl s 98 -4.086014 4 Cl s
17 2.997880 1 C pz 101 2.002972 4 Cl pz
52 -1.638301 2 Cl px 15 -1.384255 1 C px
54 0.991034 2 Cl pz 16 0.711972 1 C py
53 0.644423 2 Cl py 35 -0.341096 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.866773D-02
MO Center= 7.3D-02, -4.7D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.242256 1 C s 10 -2.150082 1 C s
70 -2.155562 3 H s 51 -0.977839 2 Cl s
98 -0.976727 4 Cl s 52 0.603432 2 Cl px
101 0.572195 4 Cl pz 53 -0.547829 2 Cl py
97 -0.463301 4 Cl pz 100 -0.441306 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.506773D-02
MO Center= -4.1D-02, 3.1D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.874399 1 C s 51 -1.115812 2 Cl s
98 -1.115884 4 Cl s 15 0.887662 1 C px
100 0.539267 4 Cl py 52 0.520750 2 Cl px
53 0.480258 2 Cl py 10 -0.436843 1 C s
17 0.427819 1 C pz 99 0.406387 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.455485D-02
MO Center= -4.2D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.204061 1 C pz 51 1.055112 2 Cl s
98 -1.057340 4 Cl s 52 0.695849 2 Cl px
99 -0.628084 4 Cl px 15 -0.555080 1 C px
101 -0.473755 4 Cl pz 53 -0.415802 2 Cl py
100 0.381068 4 Cl py 95 0.352996 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.255709D-02
MO Center= -2.0D-02, -6.7D-02, 6.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.337749 1 C s 51 -4.585864 2 Cl s
98 -4.585665 4 Cl s 15 3.000945 1 C px
17 1.674979 1 C pz 54 -1.466946 2 Cl pz
16 -1.221061 1 C py 10 -1.177559 1 C s
99 -1.125698 4 Cl px 101 0.690486 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.848924D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.330102 2 Cl py 100 -1.263288 4 Cl py
99 -0.687355 4 Cl px 52 0.557310 2 Cl px
49 -0.551881 2 Cl py 96 0.522981 4 Cl py
95 0.262196 4 Cl px 48 -0.206035 2 Cl px
51 0.167018 2 Cl s 98 -0.166935 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.069387D-01
MO Center= -1.9D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.478389 2 Cl s 98 3.478906 4 Cl s
14 -2.975831 1 C s 15 -2.624852 1 C px
70 -2.611992 3 H s 10 -1.521009 1 C s
17 -1.182058 1 C pz 53 1.016043 2 Cl py
100 1.002405 4 Cl py 97 -0.698953 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.148096D-01
MO Center= -8.0D-01, -5.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.059573 1 C s 15 -1.395769 1 C px
10 1.329041 1 C s 53 0.989302 2 Cl py
99 0.974435 4 Cl px 69 -0.956250 3 H s
16 -0.919194 1 C py 70 -0.769485 3 H s
54 0.754739 2 Cl pz 97 0.738547 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.172007D-01
MO Center= -3.9D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.943023 1 C pz 51 3.469245 2 Cl s
98 -3.472720 4 Cl s 15 -1.820490 1 C px
99 1.634133 4 Cl px 54 -1.561214 2 Cl pz
16 0.935463 1 C py 52 -0.834476 2 Cl px
100 -0.737714 4 Cl py 97 0.684719 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442196D-01
MO Center= -1.1D+00, 9.6D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.663608 1 C s 70 -7.861215 3 H s
16 4.192171 1 C py 51 -2.754017 2 Cl s
98 -2.753486 4 Cl s 17 -1.785632 1 C pz
15 -1.710039 1 C px 53 -1.496271 2 Cl py
69 -1.424984 3 H s 101 1.392805 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.466027D-01
MO Center= 4.4D-01, -1.7D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.588089 1 C pz 99 1.261533 4 Cl px
13 -1.106608 1 C pz 54 -0.992613 2 Cl pz
48 0.964258 2 Cl px 97 -0.931941 4 Cl pz
52 -0.886225 2 Cl px 15 -0.735453 1 C px
11 0.511056 1 C px 100 -0.477539 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.599116D-01
MO Center= -6.5D-02, -5.6D-02, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.561978 1 C s 51 -11.333739 2 Cl s
98 -11.333167 4 Cl s 15 4.004068 1 C px
101 3.838024 4 Cl pz 52 2.900510 2 Cl px
35 2.723700 2 Cl s 82 2.723823 4 Cl s
54 -2.407707 2 Cl pz 17 2.383619 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.921295D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.706741 2 Cl s 98 -13.710935 4 Cl s
17 7.988586 1 C pz 101 4.285277 4 Cl pz
52 -3.910900 2 Cl px 15 -3.687131 1 C px
35 -3.486018 2 Cl s 82 3.486766 4 Cl s
16 1.895807 1 C py 53 1.545623 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.046938D-01
MO Center= -8.9D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.758924 3 H s 16 -3.393647 1 C py
10 -3.123243 1 C s 70 2.384897 3 H s
51 -2.193730 2 Cl s 15 2.181526 1 C px
98 -2.190797 4 Cl s 17 1.812394 1 C pz
11 1.049622 1 C px 12 -0.984358 1 C py
Vector 38 Occ=0.000000D+00 E= 3.812456D-01
MO Center= 3.2D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.420770 1 C s 10 3.267514 1 C s
69 -2.296325 3 H s 51 -1.889274 2 Cl s
98 -1.889785 4 Cl s 35 1.869723 2 Cl s
82 1.870610 4 Cl s 6 -1.389152 1 C s
16 1.277333 1 C py 101 1.276728 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.012134D-01
MO Center= -7.5D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.976830 2 Cl s 82 -1.975894 4 Cl s
97 1.393344 4 Cl pz 101 -1.350618 4 Cl pz
54 -1.221776 2 Cl pz 48 -0.978875 2 Cl px
50 0.947575 2 Cl pz 51 -0.894487 2 Cl s
98 0.893569 4 Cl s 17 0.732137 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.173853D-01
MO Center= -8.4D-02, -1.9D-01, 5.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.509018 1 C s 14 -6.625293 1 C s
6 -3.951619 1 C s 24 -2.208172 1 C dxx
27 -2.114642 1 C dyy 70 2.040349 3 H s
29 -2.017472 1 C dzz 97 1.697524 4 Cl pz
11 1.357207 1 C px 51 1.257844 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237989D-01
MO Center= 3.3D-02, -8.8D-02, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.635696 2 Cl py 112 -0.594674 4 Cl dyz
62 0.520392 2 Cl dxy 96 -0.497431 4 Cl py
28 0.471143 1 C dyz 53 -0.468592 2 Cl py
99 0.380110 4 Cl px 95 -0.373959 4 Cl px
100 0.332755 4 Cl py 110 -0.322491 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.506566D-01
MO Center= 7.3D-02, -7.3D-02, 5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.444661 2 Cl s 82 2.443999 4 Cl s
51 -2.321277 2 Cl s 98 -2.321342 4 Cl s
16 -1.745104 1 C py 15 1.726344 1 C px
70 1.606492 3 H s 69 1.581874 3 H s
14 1.315209 1 C s 54 -1.311256 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.578927D-01
MO Center= 5.3D-01, 3.9D-02, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.869633 1 C s 51 -1.930396 2 Cl s
98 -1.930291 4 Cl s 10 1.452069 1 C s
48 1.367547 2 Cl px 95 1.284008 4 Cl px
15 1.012064 1 C px 99 -0.825159 4 Cl px
35 0.761954 2 Cl s 82 0.761463 4 Cl s
Vector 44 Occ=0.000000D+00 E= 4.588699D-01
MO Center= 1.2D-02, 9.1D-02, -1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.681210 1 C s 35 -1.668224 2 Cl s
82 -1.668086 4 Cl s 97 1.338398 4 Cl pz
49 -1.102067 2 Cl py 50 -0.824121 2 Cl pz
101 -0.672779 4 Cl pz 48 0.622282 2 Cl px
96 -0.588819 4 Cl py 34 0.569039 2 Cl s
Vector 45 Occ=0.000000D+00 E= 4.625189D-01
MO Center= -2.2D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.455796 2 Cl s 98 -2.458759 4 Cl s
50 1.459119 2 Cl pz 13 1.326249 1 C pz
97 1.117891 4 Cl pz 17 1.104480 1 C pz
95 -0.816398 4 Cl px 99 0.737681 4 Cl px
52 -0.716452 2 Cl px 35 -0.615682 2 Cl s
Vector 46 Occ=0.000000D+00 E= 4.704806D-01
MO Center= -2.5D-01, 5.0D-02, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.321824 1 C s 70 -3.343696 3 H s
69 -2.510927 3 H s 16 1.816922 1 C py
51 -1.322206 2 Cl s 98 -1.319989 4 Cl s
15 -1.077903 1 C px 17 -0.930682 1 C pz
10 -0.902260 1 C s 6 0.652548 1 C s
Vector 47 Occ=0.000000D+00 E= 4.765065D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.778992 1 C pz 48 -1.586043 2 Cl px
97 1.484798 4 Cl pz 49 1.128644 2 Cl py
95 0.972253 4 Cl px 11 -0.821109 1 C px
96 -0.812850 4 Cl py 99 -0.794225 4 Cl px
100 0.659691 4 Cl py 52 0.648555 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.887970D-01
MO Center= 1.1D-01, -1.6D-02, 5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.093802 2 Cl px 95 -0.950089 4 Cl px
96 -0.886796 4 Cl py 49 0.812999 2 Cl py
99 0.700212 4 Cl px 52 -0.647999 2 Cl px
53 -0.623713 2 Cl py 65 -0.596163 2 Cl dyz
100 0.596555 4 Cl py 109 0.479041 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122379D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.222335 1 C s 51 -3.816839 2 Cl s
98 -3.815627 4 Cl s 14 3.088913 1 C s
70 2.339131 3 H s 15 2.060627 1 C px
35 1.983879 2 Cl s 82 1.982443 4 Cl s
6 -1.488137 1 C s 16 -1.253835 1 C py
Vector 50 Occ=0.000000D+00 E= 5.334875D-01
MO Center= 6.7D-02, 5.4D-04, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.521915 2 Cl s 98 -5.524419 4 Cl s
35 -3.099087 2 Cl s 82 3.099695 4 Cl s
17 2.420816 1 C pz 101 1.495438 4 Cl pz
13 1.324506 1 C pz 34 1.265889 2 Cl s
81 -1.266179 4 Cl s 52 -1.242868 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.429735D-01
MO Center= -2.2D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.705425 1 C s 12 -0.979158 1 C py
16 0.889737 1 C py 70 -0.873499 3 H s
68 0.771344 3 H s 35 0.578640 2 Cl s
82 0.575621 4 Cl s 10 -0.565243 1 C s
64 -0.451940 2 Cl dyy 112 0.400802 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.437206D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.939891 2 Cl py 51 0.898891 2 Cl s
96 -0.897973 4 Cl py 98 -0.901225 4 Cl s
65 0.799930 2 Cl dyz 100 0.518204 4 Cl py
82 0.506583 4 Cl s 35 -0.503028 2 Cl s
52 -0.453568 2 Cl px 93 0.440305 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.607324D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.478987 1 C s 14 -7.725907 1 C s
35 -4.296394 2 Cl s 82 -4.295394 4 Cl s
51 4.171892 2 Cl s 98 4.172246 4 Cl s
69 -4.053557 3 H s 6 -2.588705 1 C s
11 -1.806869 1 C px 29 -1.635670 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.923115D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.671555 1 C s 69 -2.188115 3 H s
12 1.918446 1 C py 35 1.918615 2 Cl s
82 1.918573 4 Cl s 10 1.720850 1 C s
51 -1.518788 2 Cl s 98 -1.518274 4 Cl s
52 0.712801 2 Cl px 34 -0.699861 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.397961D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.817329 1 C s 35 8.565739 2 Cl s
82 8.558544 4 Cl s 10 -6.642978 1 C s
51 -5.592232 2 Cl s 98 -5.586864 4 Cl s
34 -2.869191 2 Cl s 81 -2.866617 4 Cl s
6 2.244252 1 C s 11 -2.241431 1 C px
Vector 56 Occ=0.000000D+00 E= 6.456331D-01
MO Center= -2.9D-02, 2.3D-04, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.137474 2 Cl s 82 -9.146885 4 Cl s
51 -6.605128 2 Cl s 98 6.611552 4 Cl s
17 -3.450909 1 C pz 34 -3.212313 2 Cl s
81 3.215446 4 Cl s 13 2.279099 1 C pz
101 -2.213421 4 Cl pz 61 -1.878632 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.183218D-01
MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.580540 2 Cl s 82 -3.580741 4 Cl s
51 -3.023035 2 Cl s 98 3.023351 4 Cl s
17 -2.208082 1 C pz 13 2.021628 1 C pz
52 1.137903 2 Cl px 95 1.126767 4 Cl px
34 -1.047072 2 Cl s 81 1.047118 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.919497D-01
MO Center= -3.7D-01, 1.5D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.279947 1 C py 68 -2.110788 3 H s
70 1.570587 3 H s 16 -1.508288 1 C py
14 -1.192916 1 C s 10 1.176952 1 C s
112 0.988895 4 Cl dyz 13 -0.931063 1 C pz
35 0.922873 2 Cl s 82 0.923888 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.303908D-01
MO Center= -8.2D-02, 1.2D-02, -4.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.022488 2 Cl s 82 2.018814 4 Cl s
14 1.861497 1 C s 6 -1.730898 1 C s
68 1.428105 3 H s 10 1.414032 1 C s
11 1.129251 1 C px 27 -1.106049 1 C dyy
24 -0.941845 1 C dxx 34 -0.911106 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.897859D-01
MO Center= -1.4D-01, 4.2D-02, -7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.301579 2 Cl s 82 -4.300179 4 Cl s
34 -1.792131 2 Cl s 81 1.791785 4 Cl s
51 -1.536567 2 Cl s 98 1.536335 4 Cl s
111 1.393799 4 Cl dyy 64 -1.283568 2 Cl dyy
108 1.278962 4 Cl dxx 97 1.251760 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.268947D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.059002 1 C s 35 -4.843802 2 Cl s
82 -4.843953 4 Cl s 11 2.573415 1 C px
14 -2.156935 1 C s 34 1.497133 2 Cl s
81 1.497231 4 Cl s 51 1.399152 2 Cl s
98 1.399073 4 Cl s 97 1.276704 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.604400D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.093081 2 Cl s 82 -4.096197 4 Cl s
13 2.078078 1 C pz 34 -1.343795 2 Cl s
81 1.344770 4 Cl s 51 -1.200072 2 Cl s
98 1.200863 4 Cl s 48 -1.092626 2 Cl px
64 -1.054570 2 Cl dyy 97 1.007055 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.071263D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.279301 1 C s 35 -3.831521 2 Cl s
82 -3.833086 4 Cl s 14 -3.456626 1 C s
25 -2.090874 1 C dxy 68 -1.826831 3 H s
6 -1.418703 1 C s 34 1.235993 2 Cl s
81 1.236446 4 Cl s 24 -1.181493 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.166782D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.636142 1 C s 35 -4.641000 2 Cl s
82 -4.637373 4 Cl s 14 -3.875188 1 C s
27 -2.776143 1 C dyy 6 -2.071509 1 C s
11 1.901260 1 C px 51 1.861376 2 Cl s
98 1.860443 4 Cl s 12 -1.296321 1 C py
Vector 65 Occ=0.000000D+00 E= 1.202114D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.973344 2 Cl s 82 -4.977147 4 Cl s
13 4.121662 1 C pz 11 -1.901827 1 C px
26 1.699436 1 C dxz 97 1.593561 4 Cl pz
48 -1.351845 2 Cl px 34 -1.292725 2 Cl s
81 1.293535 4 Cl s 28 1.060245 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.253961D+00
MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.886053 1 C s 26 -2.535546 1 C dxz
68 2.103810 3 H s 35 -2.070034 2 Cl s
82 -2.068102 4 Cl s 24 -2.031687 1 C dxx
27 -1.845983 1 C dyy 6 -1.817164 1 C s
69 -1.528791 3 H s 28 1.386331 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342383D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.013453 1 C dyz 26 -1.809090 1 C dxz
29 -1.797158 1 C dzz 25 -1.754289 1 C dxy
76 -1.267499 3 H pz 24 1.220194 1 C dxx
63 1.134844 2 Cl dxz 113 1.134140 4 Cl dzz
94 -1.036886 4 Cl pz 13 -0.915746 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412536D+00
MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.334070 1 C s 68 4.232080 3 H s
6 -4.146558 1 C s 29 -3.586317 1 C dzz
24 -3.355567 1 C dxx 27 -3.268995 1 C dyy
25 2.113130 1 C dxy 75 -1.903641 3 H py
69 1.813783 3 H s 35 1.715872 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504327D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.084179 1 C s 68 -2.884003 3 H s
14 -2.767383 1 C s 29 -2.714992 1 C dzz
69 -2.536148 3 H s 24 -1.998359 1 C dxx
27 -1.605124 1 C dyy 11 -1.464786 1 C px
12 1.467874 1 C py 26 1.355565 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.754278D+00
MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.430152 2 Cl s 82 -11.429144 4 Cl s
51 -5.069216 2 Cl s 98 5.069390 4 Cl s
61 -3.582615 2 Cl dxx 64 -3.570426 2 Cl dyy
113 3.572424 4 Cl dzz 108 3.541649 4 Cl dxx
111 3.557040 4 Cl dyy 66 -3.519246 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774282D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.105367 2 Cl s 82 11.107727 4 Cl s
14 7.062742 1 C s 10 -5.460561 1 C s
51 -4.397226 2 Cl s 98 -4.398674 4 Cl s
113 -3.648689 4 Cl dzz 61 -3.545931 2 Cl dxx
66 -3.539882 2 Cl dzz 64 -3.427264 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258175D+00
MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.313025 2 Cl py 93 -1.273820 4 Cl py
43 1.240372 2 Cl py 90 1.202734 4 Cl py
49 0.726311 2 Cl py 96 0.718610 4 Cl py
92 -0.614989 4 Cl px 89 0.586656 4 Cl px
14 -0.538184 1 C s 45 -0.537881 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270745D+00
MO Center= 1.5D-01, -6.9D-02, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.437940 4 Cl px 89 1.340774 4 Cl px
47 1.088366 2 Cl pz 44 -0.961234 2 Cl pz
95 0.922900 4 Cl px 42 -0.827993 2 Cl px
45 0.816522 2 Cl px 48 -0.632987 2 Cl px
50 -0.622875 2 Cl pz 46 0.602602 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308487D+00
MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.454211 4 Cl py 90 -1.307738 4 Cl py
46 -1.163431 2 Cl py 43 1.083373 2 Cl py
47 0.919495 2 Cl pz 96 -0.829096 4 Cl py
44 -0.771006 2 Cl pz 49 0.692428 2 Cl py
84 0.510799 4 Cl py 50 -0.499198 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321240D+00
MO Center= 1.4D-01, -4.6D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.247875 4 Cl px 89 -1.131785 4 Cl px
47 1.085533 2 Cl pz 44 -1.029513 2 Cl pz
68 0.884605 3 H s 45 0.789647 2 Cl px
95 -0.697022 4 Cl px 50 -0.670110 2 Cl pz
42 -0.661015 2 Cl px 93 -0.616402 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.364871D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.264524 4 Cl pz 45 -1.058003 2 Cl px
91 -1.052626 4 Cl pz 42 0.889322 2 Cl px
97 -0.650435 4 Cl pz 46 0.614170 2 Cl py
13 0.575555 1 C pz 57 -0.576958 2 Cl dxz
43 -0.520146 2 Cl py 48 0.512932 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.382716D+00
MO Center= 7.5D-02, -1.3D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.852278 1 C s 68 1.216655 3 H s
103 0.864644 4 Cl dxy 45 0.759654 2 Cl px
94 0.713178 4 Cl pz 42 -0.632900 2 Cl px
56 0.635546 2 Cl dxy 69 -0.596188 3 H s
91 -0.596089 4 Cl pz 109 -0.556275 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398945D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.921911 2 Cl dyz 103 0.661924 4 Cl dxy
65 -0.623164 2 Cl dyz 105 -0.593383 4 Cl dyy
68 0.533300 3 H s 102 0.528429 4 Cl dxx
109 -0.436058 4 Cl dxy 111 0.424041 4 Cl dyy
57 0.414890 2 Cl dxz 58 -0.398441 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402206D+00
MO Center= 7.3D-02, -3.6D-02, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.154331 2 Cl dyz 103 -0.950929 4 Cl dxy
65 -0.733189 2 Cl dyz 109 0.618562 4 Cl dxy
105 0.428703 4 Cl dyy 56 0.400852 2 Cl dxy
102 -0.401856 4 Cl dxx 93 -0.398749 4 Cl py
46 0.392389 2 Cl py 57 0.387674 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.412964D+00
MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.806746 2 Cl s 98 -0.806572 4 Cl s
94 -0.797254 4 Cl pz 17 0.699600 1 C pz
103 -0.702181 4 Cl dxy 47 -0.641751 2 Cl pz
57 -0.641503 2 Cl dxz 63 0.562532 2 Cl dxz
91 0.556335 4 Cl pz 56 0.538939 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.460794D+00
MO Center= -8.2D-03, 8.0D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.429923 1 C s 35 -0.976285 2 Cl s
82 -0.976153 4 Cl s 57 -0.905391 2 Cl dxz
94 -0.869618 4 Cl pz 68 -0.857674 3 H s
70 0.705410 3 H s 103 0.692154 4 Cl dxy
45 -0.672533 2 Cl px 91 0.653382 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494039D+00
MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.154424 4 Cl dyz 112 -1.039539 4 Cl dyz
56 -0.883391 2 Cl dxy 62 0.766914 2 Cl dxy
28 -0.718921 1 C dyz 104 0.612680 4 Cl dxz
110 -0.501440 4 Cl dxz 55 -0.468679 2 Cl dxx
59 0.469837 2 Cl dyz 61 0.460518 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.531632D+00
MO Center= 1.1D-01, -3.9D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.044947 4 Cl dyz 112 -0.895836 4 Cl dyz
104 0.865438 4 Cl dxz 59 -0.810589 2 Cl dyz
110 -0.812794 4 Cl dxz 65 0.696618 2 Cl dyz
10 -0.641760 1 C s 12 -0.542719 1 C py
61 -0.536031 2 Cl dxx 55 0.528198 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.546728D+00
MO Center= 8.9D-02, -3.1D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.738392 3 H s 10 1.699456 1 C s
35 -1.645999 2 Cl s 82 -1.647127 4 Cl s
66 0.929161 2 Cl dzz 56 -0.772205 2 Cl dxy
6 -0.718358 1 C s 104 0.719948 4 Cl dxz
108 0.701236 4 Cl dxx 110 -0.697936 4 Cl dxz
Vector 85 Occ=0.000000D+00 E= 2.570148D+00
MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.036322 4 Cl dxz 110 -0.866107 4 Cl dxz
60 0.688637 2 Cl dzz 63 0.678656 2 Cl dxz
35 -0.674468 2 Cl s 82 0.673988 4 Cl s
57 -0.661900 2 Cl dxz 106 -0.657097 4 Cl dyz
112 0.619652 4 Cl dyz 64 0.551608 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.736388D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.717250 2 Cl s 82 -4.717420 4 Cl s
13 2.335399 1 C pz 111 1.279809 4 Cl dyy
34 -1.210944 2 Cl s 81 1.211099 4 Cl s
108 1.204756 4 Cl dxx 94 1.142206 4 Cl pz
11 -1.077715 1 C px 64 -1.079119 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765435D+00
MO Center= -6.2D-01, 3.2D-01, -3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.194280 3 H s 12 -1.584588 1 C py
35 -1.179568 2 Cl s 82 -1.174176 4 Cl s
67 -1.130866 3 H s 70 -1.055663 3 H s
16 0.977643 1 C py 7 0.911990 1 C px
6 -0.893873 1 C s 11 0.876760 1 C px
Vector 88 Occ=0.000000D+00 E= 2.781790D+00
MO Center= -3.8D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.808864 1 C s 35 -2.692678 2 Cl s
82 -2.694564 4 Cl s 11 1.511692 1 C px
68 1.302363 3 H s 8 -1.104138 1 C py
14 -1.031886 1 C s 63 0.861432 2 Cl dxz
51 0.800771 2 Cl s 98 0.801144 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.019011D+00
MO Center= -4.5D-01, 2.1D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.682290 3 H s 35 2.265728 2 Cl s
82 2.266508 4 Cl s 10 -2.151135 1 C s
94 -1.976055 4 Cl pz 29 -1.922602 1 C dzz
6 -1.559828 1 C s 45 -1.548201 2 Cl px
14 1.157344 1 C s 91 1.016081 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.259032D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.282252 3 H s 10 -2.330069 1 C s
25 1.710551 1 C dxy 14 1.609684 1 C s
35 1.412253 2 Cl s 82 1.413930 4 Cl s
19 -1.158664 1 C dxy 26 -1.043832 1 C dxz
28 1.038965 1 C dyz 7 0.855588 1 C px
Vector 91 Occ=0.000000D+00 E= 3.275832D+00
MO Center= -5.3D-01, 1.7D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.001634 1 C pz 94 1.671768 4 Cl pz
26 1.382286 1 C dxz 45 -1.320078 2 Cl px
13 1.233526 1 C pz 5 -1.147845 1 C pz
29 1.073746 1 C dzz 113 -1.068417 4 Cl dzz
7 -0.923274 1 C px 63 -0.912244 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.329718D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.159010 3 H s 27 -1.213146 1 C dyy
6 -1.152020 1 C s 11 1.120241 1 C px
10 1.056464 1 C s 35 -0.974646 2 Cl s
82 -0.974710 4 Cl s 20 -0.796994 1 C dxz
18 -0.767940 1 C dxx 29 -0.751924 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357509D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.490129 1 C dyz 28 -1.166061 1 C dyz
20 0.905978 1 C dxz 35 -0.838968 2 Cl s
82 0.839394 4 Cl s 26 -0.684901 1 C dxz
13 -0.476164 1 C pz 19 -0.453373 1 C dxy
18 -0.436675 1 C dxx 25 0.363182 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.475040D+00
MO Center= -6.4D-01, 2.5D-01, -3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.369022 3 H s 8 -2.026091 1 C py
6 -1.955929 1 C s 7 1.956264 1 C px
10 1.915529 1 C s 27 -1.537950 1 C dyy
26 -1.469663 1 C dxz 9 1.384848 1 C pz
28 1.324396 1 C dyz 75 -1.288587 3 H py
Vector 95 Occ=0.000000D+00 E= 3.497147D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.643802 2 Cl s 82 -1.647391 4 Cl s
20 -0.958975 1 C dxz 113 0.902356 4 Cl dzz
34 0.887614 2 Cl s 81 -0.889204 4 Cl s
9 -0.834262 1 C pz 23 -0.777257 1 C dzz
51 -0.772656 2 Cl s 98 0.774052 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513757D+00
MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.510684 1 C s 35 -1.537043 2 Cl s
82 -1.533928 4 Cl s 6 -1.525438 1 C s
113 1.241699 4 Cl dzz 24 -1.229963 1 C dxx
27 -1.134180 1 C dyy 68 1.117330 3 H s
94 -1.003799 4 Cl pz 20 0.914678 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.964975D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.834210 3 H px 72 0.809244 3 H py
74 -0.699889 3 H px 14 0.658514 1 C s
75 -0.659027 3 H py 10 0.433414 1 C s
24 -0.392626 1 C dxx 21 -0.385211 1 C dyy
26 -0.381426 1 C dxz 51 -0.382316 2 Cl s
Vector 98 Occ=0.000000D+00 E= 4.023230D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.147116 2 Cl s 81 1.147902 4 Cl s
13 1.130850 1 C pz 73 1.068470 3 H pz
76 -1.050386 3 H pz 28 0.663851 1 C dyz
22 -0.542560 1 C dyz 11 -0.522008 1 C px
71 -0.493417 3 H px 74 0.485053 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494288D+00
MO Center= 6.6D-02, -1.1D-02, 3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.490843 2 Cl s 82 7.489457 4 Cl s
34 4.830087 2 Cl s 81 4.828841 4 Cl s
14 3.683792 1 C s 113 -3.106444 4 Cl dzz
61 -3.027070 2 Cl dxx 66 -3.029236 2 Cl dzz
108 -2.949139 4 Cl dxx 64 -2.929608 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.573810D+00
MO Center= 1.0D-01, -3.8D-02, 5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.184336 2 Cl s 82 -8.185958 4 Cl s
34 4.706009 2 Cl s 81 -4.706682 4 Cl s
108 3.092889 4 Cl dxx 111 3.100600 4 Cl dyy
64 -3.073042 2 Cl dyy 66 -3.026795 2 Cl dzz
61 -2.960234 2 Cl dxx 113 2.868209 4 Cl dzz
Vector 101 Occ=0.000000D+00 E= 4.758906D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.982544 2 Cl s 82 1.983904 4 Cl s
10 -1.755982 1 C s 34 1.273574 2 Cl s
81 1.274168 4 Cl s 69 1.208477 3 H s
19 -0.986203 1 C dxy 72 0.836503 3 H py
111 -0.761680 4 Cl dyy 22 -0.744907 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.639692D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.675877 1 C s 10 6.559956 1 C s
18 -3.207979 1 C dxx 21 -3.203883 1 C dyy
23 -3.210318 1 C dzz 24 -2.486089 1 C dxx
27 -2.487706 1 C dyy 29 -2.494224 1 C dzz
2 -1.847678 1 C s 14 -1.642927 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433734D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.408087 2 Cl s 81 3.408479 4 Cl s
35 3.345110 2 Cl s 82 3.345742 4 Cl s
32 -2.229188 2 Cl s 79 -2.229472 4 Cl s
55 -1.805337 2 Cl dxx 58 -1.804881 2 Cl dyy
60 -1.803856 2 Cl dzz 102 -1.803666 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437060D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.528237 2 Cl s 82 -3.527965 4 Cl s
34 3.395853 2 Cl s 81 -3.395407 4 Cl s
32 -2.231037 2 Cl s 79 2.230755 4 Cl s
55 -1.823683 2 Cl dxx 58 -1.818819 2 Cl dyy
60 -1.820326 2 Cl dzz 107 1.826975 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589848D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.255316 2 Cl py 37 2.231914 2 Cl py
87 2.228907 4 Cl py 84 2.205761 4 Cl py
43 -1.582104 2 Cl py 90 -1.563397 4 Cl py
86 0.961057 4 Cl px 83 0.951058 4 Cl px
39 0.910756 2 Cl px 36 0.901243 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592072D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361698 4 Cl px 83 2.337670 4 Cl px
89 -1.659574 4 Cl px 41 -1.620351 2 Cl pz
38 -1.603851 2 Cl pz 39 -1.524657 2 Cl px
36 -1.509168 2 Cl px 44 1.138918 2 Cl pz
42 1.070998 2 Cl px 40 -0.986907 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599750D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372894 4 Cl py 84 2.350519 4 Cl py
40 -2.013981 2 Cl py 37 -1.994915 2 Cl py
90 -1.678931 4 Cl py 43 1.423213 2 Cl py
41 1.367394 2 Cl pz 38 1.354616 2 Cl pz
44 -0.970005 2 Cl pz 93 0.903259 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610780D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.247142 4 Cl px 83 2.228371 4 Cl px
41 1.935298 2 Cl pz 38 1.919004 2 Cl pz
89 -1.604664 4 Cl px 39 1.401045 2 Cl px
36 1.389501 2 Cl px 44 -1.379155 2 Cl pz
42 -1.003929 2 Cl px 87 -0.961709 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.677911D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477391 4 Cl pz 88 2.481448 4 Cl pz
36 -1.935012 2 Cl px 39 -1.938146 2 Cl px
91 -1.888107 4 Cl pz 42 1.474662 2 Cl px
94 1.321011 4 Cl pz 38 1.226470 2 Cl pz
41 1.228486 2 Cl pz 45 -1.027392 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.749215D+01
MO Center= 1.3D-01, -5.7D-02, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.535881 4 Cl pz 88 2.525231 4 Cl pz
91 -2.007351 4 Cl pz 36 1.854181 2 Cl px
39 1.846323 2 Cl px 38 -1.554663 2 Cl pz
41 -1.548291 2 Cl pz 94 1.549367 4 Cl pz
42 -1.469435 2 Cl px 44 1.227706 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404045D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.726038 1 C s 6 5.358713 1 C s
2 -4.391620 1 C s 29 -2.784857 1 C dzz
24 -2.714766 1 C dxx 27 -2.671016 1 C dyy
18 -2.642071 1 C dxx 23 -2.649015 1 C dzz
21 -2.634674 1 C dyy 1 2.513387 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213431D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398861 2 Cl s 78 1.399060 4 Cl s
32 -1.246547 2 Cl s 79 -1.246725 4 Cl s
30 -1.099699 2 Cl s 77 -1.099855 4 Cl s
34 0.775855 2 Cl s 81 0.775955 4 Cl s
35 0.771800 2 Cl s 82 0.771956 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213703D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399279 2 Cl s 78 -1.399080 4 Cl s
32 -1.247950 2 Cl s 79 1.247773 4 Cl s
30 -1.099901 2 Cl s 77 1.099744 4 Cl s
35 0.805771 2 Cl s 82 -0.805694 4 Cl s
34 0.771448 2 Cl s 81 -0.771334 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.985 0.985 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.948
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.987 0.994 0.982 1.000 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.958 0.959 0.954 0.841 0.866 0.995 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.885 0.872 0.991 0.951 0.992 0.998 0.987 0.935
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.995 0.969 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.995 1.000 0.773 1.000 0.774 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.869 0.868 0.715 0.999 0.719 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7559 (Exact = 0.7500)
center of mass
--------------
x = 0.03489258 y = -0.02401093 z = 0.02182598
moments of inertia (a.u.)
------------------
462.136979447720 57.542802882908 181.719036315137
57.542802882908 548.557265184763 -94.433147076611
181.719036315137 -94.433147076611 145.295927438978
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.225461 0.347579 -0.610169 0.037129
1 0 1 0 0.259466 0.129836 0.148861 -0.019231
1 0 0 1 -0.165501 0.129352 -0.317112 0.022260
2 2 0 0 -22.803475 -42.589920 -39.542469 59.328914
2 1 1 0 -0.947861 14.449968 14.740831 -30.138661
2 1 0 1 0.397534 43.448527 43.389747 -86.440741
2 0 2 0 -23.255158 -20.336039 -18.825052 15.905933
2 0 1 1 -0.419115 -22.721593 -22.227800 44.530278
2 0 0 2 -22.893581 -118.667447 -115.786720 211.560586
Line search:
step= 1.00 grad=-2.1D-04 hess= 7.9D-05 energy= -959.030996 mode=downhill
new step= 1.31 predicted energy= -959.031003
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.59271599 0.19061467 -0.31886951
2 Cl 17.0000 0.74212729 -0.37006540 -1.22108342
3 H 1.0000 -1.22831386 0.92256590 -0.78623552
4 Cl 17.0000 -0.45917698 0.24774278 1.38077585
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.9067999254
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0482740232 -0.0250023096 0.0289480688
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 44.9
Time prior to 1st pass: 44.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0309979533 -1.08D+03 2.88D-05 6.61D-06 47.2
2.82D-05 6.54D-06
d= 0,ls=0.0,diis 2 -959.0310018067 -3.85D-06 1.25D-05 1.98D-06 49.6
8.91D-06 1.36D-06
d= 0,ls=0.0,diis 3 -959.0310023879 -5.81D-07 5.41D-06 6.18D-07 51.9
5.50D-06 7.15D-07
Total DFT energy = -959.031002387901
One electron energy = -1572.508801131545
Coulomb energy = 549.769101592671
Exchange-Corr. energy = -62.198102774429
Nuclear repulsion energy = 125.906799925402
Numeric. integr. density = 40.999999399823
Total iterative time = 7.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027039D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653944 4 Cl s 77 0.411421 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027039D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653944 2 Cl s 30 0.411421 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066695D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566541 1 C s 2 0.453590 1 C s
10 0.048170 1 C s 6 0.029071 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845206D+00
MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.603491 4 Cl s 79 0.488414 4 Cl s
78 -0.320963 4 Cl s 33 -0.122508 2 Cl s
77 -0.119532 4 Cl s 32 -0.099122 2 Cl s
31 0.065142 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845191D+00
MO Center= 6.9D-01, -3.5D-01, -1.1D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.603481 2 Cl s 32 0.488417 2 Cl s
31 -0.320963 2 Cl s 80 0.122460 4 Cl s
30 -0.119532 2 Cl s 79 0.099137 4 Cl s
78 -0.065144 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.569889D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.216019 4 Cl pz 88 0.329633 4 Cl pz
84 0.165483 4 Cl py 83 0.155056 4 Cl px
91 0.045534 4 Cl pz 87 0.044856 4 Cl py
36 -0.043475 2 Cl px 86 0.042029 4 Cl px
38 0.027647 2 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.569875D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.016014 2 Cl px 38 -0.648807 2 Cl pz
37 -0.277306 2 Cl py 39 0.275415 2 Cl px
41 -0.175877 2 Cl pz 40 -0.075173 2 Cl py
85 0.052027 4 Cl pz 42 0.037913 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.565355D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.010357 4 Cl py 83 0.681321 4 Cl px
87 0.273790 4 Cl py 85 -0.224039 4 Cl pz
86 0.184626 4 Cl px 88 -0.060713 4 Cl pz
90 0.036321 4 Cl py
Vector 9 Occ=1.000000D+00 E=-7.565341D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.122092 2 Cl py 36 0.464065 2 Cl px
40 0.304069 2 Cl py 38 0.246510 2 Cl pz
39 0.125752 2 Cl px 41 0.066801 2 Cl pz
43 0.040439 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563325D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.023216 4 Cl px 84 -0.697881 4 Cl py
86 0.277242 4 Cl px 87 -0.189092 4 Cl py
89 0.036820 4 Cl px 85 -0.035516 4 Cl pz
90 -0.025095 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563311D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.025706 2 Cl pz 36 0.533269 2 Cl px
37 -0.445896 2 Cl py 41 0.277917 2 Cl pz
39 0.144489 2 Cl px 40 -0.120816 2 Cl py
44 0.036894 2 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.031474D+00
MO Center= -9.9D-02, 3.5D-02, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391580 2 Cl s 81 0.391747 4 Cl s
6 0.290000 1 C s 33 -0.228067 2 Cl s
80 -0.228165 4 Cl s 35 0.126533 2 Cl s
82 0.126596 4 Cl s 32 -0.117665 2 Cl s
79 -0.117715 4 Cl s 2 -0.104393 1 C s
Vector 13 Occ=1.000000D+00 E=-9.514466D-01
MO Center= 3.3D-02, -2.3D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481629 2 Cl s 81 -0.481489 4 Cl s
33 -0.279357 2 Cl s 80 0.279274 4 Cl s
35 0.174891 2 Cl s 82 -0.174841 4 Cl s
32 -0.144199 2 Cl s 79 0.144156 4 Cl s
9 -0.095682 1 C pz 51 0.081466 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.351508D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.420842 1 C s 34 -0.274371 2 Cl s
81 -0.274379 4 Cl s 35 -0.170264 2 Cl s
82 -0.170266 4 Cl s 10 0.163422 1 C s
33 0.161862 2 Cl s 80 0.161865 4 Cl s
2 -0.134421 1 C s 68 0.129801 3 H s
Vector 15 Occ=1.000000D+00 E=-5.687335D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219105 2 Cl pz 94 -0.200896 4 Cl pz
68 -0.191732 3 H s 7 0.173393 1 C px
8 -0.167555 1 C py 38 -0.141745 2 Cl pz
85 0.129727 4 Cl pz 67 -0.125957 3 H s
9 0.119928 1 C pz 82 -0.113742 4 Cl s
Vector 16 Occ=1.000000D+00 E=-5.367152D-01
MO Center= 1.3D-02, -1.1D-02, 8.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307373 4 Cl pz 45 0.289097 2 Cl px
9 0.230803 1 C pz 85 0.199097 4 Cl pz
36 -0.185279 2 Cl px 35 0.146611 2 Cl s
82 -0.146550 4 Cl s 91 -0.147113 4 Cl pz
5 0.138232 1 C pz 42 0.136663 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.946299D-01
MO Center= -1.6D-01, -2.2D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266556 2 Cl py 93 0.229988 4 Cl py
92 0.198752 4 Cl px 8 0.190644 1 C py
37 -0.163162 2 Cl py 7 0.159020 1 C px
84 -0.140913 4 Cl py 12 0.129115 1 C py
11 0.128374 1 C px 49 0.128718 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.153625D-01
MO Center= 1.2D-01, -5.5D-02, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385076 2 Cl py 93 -0.383421 4 Cl py
96 -0.235877 4 Cl py 37 -0.234438 2 Cl py
49 0.235424 2 Cl py 84 0.233316 4 Cl py
43 0.178465 2 Cl py 90 -0.177634 4 Cl py
92 -0.153012 4 Cl px 45 0.149910 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.056095D-01
MO Center= 3.3D-02, -5.3D-03, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296808 4 Cl px 45 0.238995 2 Cl px
47 0.233829 2 Cl pz 93 -0.216121 4 Cl py
95 0.191701 4 Cl px 46 -0.186565 2 Cl py
83 -0.182659 4 Cl px 50 0.162054 2 Cl pz
36 -0.148646 2 Cl px 38 -0.142342 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.933140D-01
MO Center= 9.1D-02, -4.3D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398895 2 Cl pz 92 -0.374109 4 Cl px
50 0.257137 2 Cl pz 95 -0.246951 4 Cl px
38 -0.244170 2 Cl pz 83 0.224292 4 Cl px
44 0.185983 2 Cl pz 89 -0.170324 4 Cl px
93 0.153698 4 Cl py 45 0.134618 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.791777D-01
MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336509 1 C py 8 0.303477 1 C py
93 -0.242305 4 Cl py 46 -0.230302 2 Cl py
11 0.224172 1 C px 96 -0.208424 4 Cl py
49 -0.204128 2 Cl py 4 0.199760 1 C py
7 0.198645 1 C px 45 -0.177753 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.263693D-03
MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.720584 3 H s 14 -2.066000 1 C s
16 -0.993317 1 C py 15 0.847536 1 C px
17 0.627583 1 C pz 51 -0.476993 2 Cl s
98 -0.477673 4 Cl s 10 -0.375938 1 C s
35 0.223590 2 Cl s 82 0.223662 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.952605D-02
MO Center= 4.2D-01, -1.0D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.108121 1 C s 51 -3.678952 2 Cl s
98 -3.679530 4 Cl s 15 1.845879 1 C px
101 1.718323 4 Cl pz 52 1.189130 2 Cl px
54 -1.159177 2 Cl pz 17 1.030099 1 C pz
16 -0.748451 1 C py 70 0.629869 3 H s
Vector 24 Occ=0.000000D+00 E= 3.464797D-02
MO Center= 6.9D-02, 3.4D-03, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.437284 2 Cl s 98 -4.438232 4 Cl s
17 3.198884 1 C pz 101 2.085292 4 Cl pz
52 -1.721288 2 Cl px 15 -1.476871 1 C px
54 0.998608 2 Cl pz 16 0.759605 1 C py
53 0.690674 2 Cl py 35 -0.461939 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.569793D-02
MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.027517 1 C s 10 -2.573010 1 C s
70 -1.820340 3 H s 51 -1.563916 2 Cl s
98 -1.562612 4 Cl s 101 0.905820 4 Cl pz
52 0.842799 2 Cl px 97 -0.597764 4 Cl pz
48 -0.524607 2 Cl px 53 -0.524726 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.461542D-02
MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.216587 1 C s 51 -1.701534 2 Cl s
98 -1.701489 4 Cl s 15 1.152143 1 C px
52 0.561236 2 Cl px 17 0.492290 1 C pz
100 0.475365 4 Cl py 101 0.411368 4 Cl pz
53 0.325971 2 Cl py 49 -0.317565 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.283500D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.376316 1 C pz 51 1.329507 2 Cl s
98 -1.331374 4 Cl s 15 -0.634650 1 C px
99 -0.598298 4 Cl px 52 0.550658 2 Cl px
54 0.398842 2 Cl pz 100 0.360066 4 Cl py
53 -0.335482 2 Cl py 95 0.333123 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.264737D-02
MO Center= 6.9D-02, -2.0D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.459171 1 C s 51 -4.633927 2 Cl s
98 -4.633585 4 Cl s 15 3.462506 1 C px
17 1.904241 1 C pz 54 -1.545998 2 Cl pz
10 -1.501558 1 C s 99 -1.311692 4 Cl px
16 -1.288999 1 C py 101 0.707905 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.798038D-02
MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.341005 2 Cl py 100 -1.298758 4 Cl py
99 -0.647048 4 Cl px 49 -0.569392 2 Cl py
52 0.564031 2 Cl px 96 0.545273 4 Cl py
95 0.255435 4 Cl px 48 -0.208325 2 Cl px
101 0.123659 4 Cl pz 98 -0.085128 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016057D-01
MO Center= -8.1D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.589132 2 Cl s 98 2.589853 4 Cl s
70 -2.069145 3 H s 14 -2.043786 1 C s
15 -2.039331 1 C px 10 -1.488987 1 C s
100 1.238099 4 Cl py 53 1.161510 2 Cl py
17 -0.776898 1 C pz 16 -0.695145 1 C py
Vector 31 Occ=0.000000D+00 E= 1.114773D-01
MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.091936 1 C py 14 1.946044 1 C s
51 -1.567280 2 Cl s 98 -1.561410 4 Cl s
53 1.179200 2 Cl py 100 0.971906 4 Cl py
70 0.888133 3 H s 99 0.773382 4 Cl px
10 0.708664 1 C s 97 0.683420 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.121797D-01
MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.238394 1 C pz 51 2.967799 2 Cl s
98 -2.973277 4 Cl s 15 -1.494482 1 C px
54 -1.298522 2 Cl pz 99 1.184377 4 Cl px
97 0.889776 4 Cl pz 16 0.766245 1 C py
48 -0.638446 2 Cl px 13 0.634290 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.380559D-01
MO Center= 5.7D-01, -2.2D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.328266 1 C pz 51 2.448454 2 Cl s
98 -2.443363 4 Cl s 99 1.820689 4 Cl px
15 -1.538720 1 C px 52 -1.533349 2 Cl px
54 -1.225702 2 Cl pz 13 -0.935302 1 C pz
48 0.847060 2 Cl px 16 0.791970 1 C py
Vector 34 Occ=0.000000D+00 E= 1.440306D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.721885 3 H s 14 -4.368545 1 C s
16 -4.242108 1 C py 15 3.520442 1 C px
51 -2.841338 2 Cl s 98 -2.843478 4 Cl s
17 2.634522 1 C pz 10 1.331061 1 C s
35 1.142824 2 Cl s 82 1.143291 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.576051D-01
MO Center= -4.1D-02, -2.6D-02, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.708000 1 C s 51 -11.471672 2 Cl s
98 -11.472180 4 Cl s 101 4.030040 4 Cl pz
52 3.052090 2 Cl px 15 2.714352 1 C px
35 2.644085 2 Cl s 82 2.644243 4 Cl s
70 -2.245795 3 H s 54 -2.186050 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.916907D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.496861 2 Cl s 98 -13.500487 4 Cl s
17 7.661800 1 C pz 101 4.212679 4 Cl pz
52 -3.774312 2 Cl px 15 -3.535634 1 C px
35 -3.393198 2 Cl s 82 3.393801 4 Cl s
16 1.817268 1 C py 54 1.567862 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.958630D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.754988 3 H s 16 -3.463839 1 C py
70 2.887911 3 H s 10 -2.838391 1 C s
15 2.281707 1 C px 17 1.872517 1 C pz
51 -1.817988 2 Cl s 98 -1.807166 4 Cl s
14 -1.795372 1 C s 12 -0.973255 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784868D-01
MO Center= 4.6D-02, -9.2D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.101256 1 C s 10 3.253022 1 C s
69 -2.116229 3 H s 51 -1.872307 2 Cl s
98 -1.872695 4 Cl s 35 1.810341 2 Cl s
82 1.811010 4 Cl s 6 -1.385771 1 C s
101 1.235754 4 Cl pz 52 1.094452 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.984005D-01
MO Center= -7.2D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.854528 2 Cl s 82 -1.853886 4 Cl s
97 1.275197 4 Cl pz 101 -1.275798 4 Cl pz
54 -1.141932 2 Cl pz 48 -0.941262 2 Cl px
51 -0.906209 2 Cl s 98 0.905529 4 Cl s
50 0.857432 2 Cl pz 52 0.730621 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.126891D-01
MO Center= -1.9D-02, -1.2D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.617813 2 Cl py 35 0.600950 2 Cl s
82 -0.600022 4 Cl s 97 0.556671 4 Cl pz
112 -0.542044 4 Cl dyz 54 -0.501148 2 Cl pz
101 -0.495466 4 Cl pz 62 0.488790 2 Cl dxy
53 -0.467487 2 Cl py 28 0.462800 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.143950D-01
MO Center= -1.3D-01, -1.5D-01, -2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.835987 1 C s 14 -6.544980 1 C s
6 -3.765023 1 C s 24 -2.118909 1 C dxx
27 -1.960628 1 C dyy 70 1.961466 3 H s
29 -1.935011 1 C dzz 97 1.516529 4 Cl pz
11 1.301649 1 C px 51 1.300596 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.474460D-01
MO Center= -1.2D-01, 1.1D-01, -8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.285031 3 H s 69 -2.202182 3 H s
16 2.182360 1 C py 35 -2.071156 2 Cl s
82 -2.070762 4 Cl s 15 -1.740358 1 C px
51 1.649706 2 Cl s 98 1.649844 4 Cl s
17 -1.322104 1 C pz 100 -1.151693 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.532301D-01
MO Center= 6.8D-02, -9.0D-03, 3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.164812 1 C s 97 1.511069 4 Cl pz
48 1.226278 2 Cl px 51 -1.086235 2 Cl s
98 -1.086223 4 Cl s 15 1.070867 1 C px
35 -0.982689 2 Cl s 70 0.981146 3 H s
82 -0.982691 4 Cl s 6 -0.721921 1 C s
Vector 44 Occ=0.000000D+00 E= 4.565389D-01
MO Center= 4.3D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.711477 2 Cl s 82 1.711069 4 Cl s
51 -1.587384 2 Cl s 98 -1.587523 4 Cl s
14 1.370158 1 C s 95 1.262374 4 Cl px
49 1.018491 2 Cl py 15 0.992243 1 C px
50 0.852653 2 Cl pz 54 -0.841935 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.605798D-01
MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.414056 2 Cl s 98 -2.419804 4 Cl s
13 1.541436 1 C pz 50 1.442981 2 Cl pz
97 1.330526 4 Cl pz 17 1.020068 1 C pz
11 -0.711919 1 C px 95 -0.655395 4 Cl px
48 -0.623135 2 Cl px 99 0.613504 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.632321D-01
MO Center= 7.0D-02, -7.7D-02, 5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.099835 1 C s 70 -2.824434 3 H s
51 -2.294928 2 Cl s 98 -2.289955 4 Cl s
69 -2.269366 3 H s 16 1.488078 1 C py
35 1.099945 2 Cl s 82 1.098536 4 Cl s
95 0.734808 4 Cl px 48 0.701409 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.749068D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.647327 1 C pz 48 -1.556401 2 Cl px
97 1.371645 4 Cl pz 49 1.117279 2 Cl py
95 1.065234 4 Cl px 99 -0.873885 4 Cl px
96 -0.864711 4 Cl py 11 -0.760334 1 C px
52 0.727254 2 Cl px 100 0.695259 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.853653D-01
MO Center= 1.2D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.104651 2 Cl px 95 -0.997956 4 Cl px
96 -0.889310 4 Cl py 49 0.834586 2 Cl py
99 0.741314 4 Cl px 52 -0.658565 2 Cl px
53 -0.630956 2 Cl py 65 -0.586078 2 Cl dyz
100 0.588118 4 Cl py 13 -0.447273 1 C pz
Vector 49 Occ=0.000000D+00 E= 5.089393D-01
MO Center= -3.2D-01, 8.3D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.865766 2 Cl s 98 -3.864946 4 Cl s
10 3.839923 1 C s 14 3.345817 1 C s
70 2.156102 3 H s 35 2.115725 2 Cl s
82 2.114655 4 Cl s 15 2.076572 1 C px
6 -1.452871 1 C s 17 1.217646 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.155815D-01
MO Center= -2.7D-01, -6.8D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.129664 1 C py 12 -0.833610 1 C py
51 0.789463 2 Cl s 98 0.790238 4 Cl s
11 -0.632799 1 C px 70 -0.564662 3 H s
69 -0.508541 3 H s 68 0.505240 3 H s
14 -0.497761 1 C s 7 0.432976 1 C px
Vector 51 Occ=0.000000D+00 E= 5.311535D-01
MO Center= 7.0D-02, 2.3D-02, 2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.395617 2 Cl s 98 -5.397387 4 Cl s
35 -2.931516 2 Cl s 82 2.931991 4 Cl s
17 2.365092 1 C pz 101 1.458551 4 Cl pz
13 1.314435 1 C pz 34 1.208902 2 Cl s
52 -1.213662 2 Cl px 81 -1.209130 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.389590D-01
MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.343337 2 Cl s 98 -1.343310 4 Cl s
49 0.972640 2 Cl py 96 -0.899956 4 Cl py
65 0.784303 2 Cl dyz 35 -0.732916 2 Cl s
82 0.732655 4 Cl s 17 0.598421 1 C pz
52 -0.538472 2 Cl px 100 0.521384 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.573641D-01
MO Center= -1.2D+00, 6.7D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.166522 1 C s 14 -6.339326 1 C s
69 -4.350292 3 H s 35 -3.288480 2 Cl s
51 3.275817 2 Cl s 82 -3.287754 4 Cl s
98 3.276197 4 Cl s 6 -2.425870 1 C s
11 -1.859314 1 C px 12 1.726912 1 C py
Vector 54 Occ=0.000000D+00 E= 5.743436D-01
MO Center= -7.4D-01, 2.8D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.610065 1 C s 69 -1.759737 3 H s
10 1.645391 1 C s 35 1.541243 2 Cl s
82 1.541228 4 Cl s 12 1.440847 1 C py
51 -1.382822 2 Cl s 98 -1.382508 4 Cl s
52 0.686938 2 Cl px 34 -0.588687 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.343756D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.131935 1 C s 35 8.898609 2 Cl s
82 8.895274 4 Cl s 10 -6.907017 1 C s
51 -5.837201 2 Cl s 98 -5.834683 4 Cl s
34 -3.014213 2 Cl s 81 -3.013015 4 Cl s
6 2.311457 1 C s 11 -1.982311 1 C px
Vector 56 Occ=0.000000D+00 E= 6.451404D-01
MO Center= -2.0D-02, 3.4D-03, -9.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.040720 2 Cl s 82 -9.045877 4 Cl s
51 -6.641910 2 Cl s 98 6.645499 4 Cl s
17 -3.430773 1 C pz 34 -3.179026 2 Cl s
81 3.180754 4 Cl s 101 -2.213345 4 Cl pz
13 2.184958 1 C pz 61 -1.884985 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.193486D-01
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.607775 2 Cl s 82 -3.607824 4 Cl s
51 -3.074399 2 Cl s 98 3.074609 4 Cl s
17 -2.213044 1 C pz 13 1.990138 1 C pz
52 1.148160 2 Cl px 95 1.120342 4 Cl px
34 -1.062974 2 Cl s 81 1.062981 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.924209D-01
MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.274737 1 C py 68 -1.991078 3 H s
70 1.490232 3 H s 10 1.422264 1 C s
16 -1.429228 1 C py 35 1.072525 2 Cl s
82 1.073321 4 Cl s 14 -1.031662 1 C s
112 0.970314 4 Cl dyz 13 -0.888573 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.276621D-01
MO Center= -6.6D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.885945 2 Cl s 82 1.883095 4 Cl s
14 1.795164 1 C s 6 -1.710374 1 C s
68 1.512617 3 H s 10 1.360722 1 C s
11 1.186127 1 C px 27 -1.087079 1 C dyy
24 -0.942899 1 C dxx 12 -0.910814 1 C py
Vector 60 Occ=0.000000D+00 E= 8.850043D-01
MO Center= -1.2D-01, 3.2D-02, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.472085 2 Cl s 82 -4.471285 4 Cl s
34 -1.865330 2 Cl s 81 1.865148 4 Cl s
51 -1.598744 2 Cl s 98 1.598645 4 Cl s
111 1.420779 4 Cl dyy 64 -1.309681 2 Cl dyy
97 1.303429 4 Cl pz 108 1.304395 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.313215D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.943430 1 C s 35 -4.706737 2 Cl s
82 -4.705965 4 Cl s 11 2.668939 1 C px
14 -2.085829 1 C s 34 1.436309 2 Cl s
81 1.436069 4 Cl s 51 1.368346 2 Cl s
98 1.367972 4 Cl s 13 1.271705 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.536003D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.937852 2 Cl s 82 -3.941172 4 Cl s
13 1.972703 1 C pz 34 -1.304544 2 Cl s
81 1.305574 4 Cl s 51 -1.217871 2 Cl s
98 1.218773 4 Cl s 48 -1.055281 2 Cl px
64 -1.036442 2 Cl dyy 28 -0.973542 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062972D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.534759 1 C s 35 -4.067576 2 Cl s
82 -4.068795 4 Cl s 14 -3.556492 1 C s
25 -2.082010 1 C dxy 68 -1.897897 3 H s
6 -1.441210 1 C s 34 1.320437 2 Cl s
81 1.320797 4 Cl s 24 -1.179259 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.160147D+00
MO Center= -4.7D-01, 2.1D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.072162 1 C s 35 -4.787221 2 Cl s
82 -4.784678 4 Cl s 14 -3.948631 1 C s
27 -2.874162 1 C dyy 6 -2.219343 1 C s
11 1.944614 1 C px 51 1.897494 2 Cl s
98 1.896807 4 Cl s 12 -1.364979 1 C py
Vector 65 Occ=0.000000D+00 E= 1.199997D+00
MO Center= -5.0D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.138916 2 Cl s 82 -5.141745 4 Cl s
13 4.237671 1 C pz 11 -1.955683 1 C px
26 1.680218 1 C dxz 97 1.634481 4 Cl pz
48 -1.401057 2 Cl px 34 -1.340382 2 Cl s
81 1.340992 4 Cl s 51 -1.069887 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.248126D+00
MO Center= -3.8D-01, 9.4D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.949425 1 C s 26 -2.522840 1 C dxz
24 -2.064040 1 C dxx 35 -2.053021 2 Cl s
68 2.057384 3 H s 82 -2.051014 4 Cl s
6 -1.820797 1 C s 27 -1.814848 1 C dyy
69 -1.569498 3 H s 28 1.355151 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334920D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.005008 1 C dyz 26 -1.806337 1 C dxz
29 -1.792786 1 C dzz 25 -1.748673 1 C dxy
76 -1.281630 3 H pz 24 1.217816 1 C dxx
63 1.135721 2 Cl dxz 113 1.123898 4 Cl dzz
94 -1.034202 4 Cl pz 13 -0.891978 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403763D+00
MO Center= -6.6D-01, 1.6D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.412382 1 C s 68 4.240713 3 H s
6 -4.206947 1 C s 29 -3.591917 1 C dzz
24 -3.385083 1 C dxx 27 -3.274209 1 C dyy
25 2.106356 1 C dxy 75 -1.932846 3 H py
69 1.832615 3 H s 35 1.659285 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.483032D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.255555 1 C s 68 -2.853125 3 H s
29 -2.774568 1 C dzz 14 -2.643730 1 C s
69 -2.597383 3 H s 24 -2.039856 1 C dxx
27 -1.647130 1 C dyy 11 -1.497972 1 C px
12 1.465645 1 C py 26 1.378404 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.756592D+00
MO Center= 1.6D-01, -7.4D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.467950 2 Cl s 82 -11.467410 4 Cl s
51 -5.080033 2 Cl s 98 5.080242 4 Cl s
61 -3.590512 2 Cl dxx 64 -3.579504 2 Cl dyy
113 3.579297 4 Cl dzz 108 3.549420 4 Cl dxx
111 3.567165 4 Cl dyy 66 -3.526543 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776310D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.161121 2 Cl s 82 11.162678 4 Cl s
14 7.108911 1 C s 10 -5.662727 1 C s
51 -4.411187 2 Cl s 98 -4.412170 4 Cl s
113 -3.661905 4 Cl dzz 61 -3.560296 2 Cl dxx
66 -3.549463 2 Cl dzz 64 -3.439145 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250227D+00
MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.300696 2 Cl py 93 -1.262395 4 Cl py
43 1.228046 2 Cl py 90 1.188953 4 Cl py
49 0.720096 2 Cl py 96 0.711896 4 Cl py
92 -0.631542 4 Cl px 14 -0.599023 1 C s
89 0.599042 4 Cl px 45 -0.556408 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267885D+00
MO Center= 1.5D-01, -7.1D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.416693 4 Cl px 89 1.319622 4 Cl px
47 1.011915 2 Cl pz 95 0.911448 4 Cl px
44 -0.898799 2 Cl pz 42 -0.844946 2 Cl px
45 0.846918 2 Cl px 46 0.684515 2 Cl py
48 -0.643248 2 Cl px 43 -0.606475 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304288D+00
MO Center= 2.3D-01, -4.7D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426020 4 Cl py 90 -1.279723 4 Cl py
46 -1.112770 2 Cl py 43 1.036890 2 Cl py
47 0.994054 2 Cl pz 44 -0.837100 2 Cl pz
96 -0.820827 4 Cl py 49 0.673662 2 Cl py
50 -0.542848 2 Cl pz 84 0.499055 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.319690D+00
MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.230185 4 Cl px 89 -1.114586 4 Cl px
47 1.080178 2 Cl pz 44 -1.024571 2 Cl pz
68 0.875705 3 H s 45 0.771237 2 Cl px
95 -0.688557 4 Cl px 50 -0.665794 2 Cl pz
42 -0.642853 2 Cl px 93 -0.626305 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365783D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.230844 4 Cl pz 45 -1.037838 2 Cl px
91 -1.026817 4 Cl pz 42 0.873478 2 Cl px
97 -0.622459 4 Cl pz 46 0.606703 2 Cl py
57 -0.605758 2 Cl dxz 13 0.581554 1 C pz
43 -0.514754 2 Cl py 48 0.496397 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377558D+00
MO Center= 8.1D-02, -1.5D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.765467 1 C s 68 1.306101 3 H s
103 0.906279 4 Cl dxy 45 0.729092 2 Cl px
94 0.676771 4 Cl pz 56 0.658883 2 Cl dxy
42 -0.612022 2 Cl px 69 -0.593790 3 H s
109 -0.586467 4 Cl dxy 91 -0.571312 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391843D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.904787 2 Cl dyz 105 -0.616664 4 Cl dyy
65 -0.609463 2 Cl dyz 103 0.593618 4 Cl dxy
102 0.538216 4 Cl dxx 68 0.482617 3 H s
111 0.439938 4 Cl dyy 58 -0.428955 2 Cl dyy
57 0.425269 2 Cl dxz 109 -0.391152 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.396509D+00
MO Center= 7.5D-02, -3.5D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.155127 2 Cl dyz 103 -0.951290 4 Cl dxy
65 -0.733945 2 Cl dyz 109 0.619131 4 Cl dxy
105 0.430001 4 Cl dyy 46 0.404140 2 Cl py
102 -0.400543 4 Cl dxx 93 -0.396762 4 Cl py
56 0.390861 2 Cl dxy 57 0.386512 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408750D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.841063 4 Cl pz 51 0.828127 2 Cl s
98 -0.828007 4 Cl s 17 0.720311 1 C pz
103 -0.700803 4 Cl dxy 47 -0.670084 2 Cl pz
57 -0.602102 2 Cl dxz 91 0.596661 4 Cl pz
45 0.550662 2 Cl px 56 0.551218 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.457076D+00
MO Center= -3.0D-02, 9.9D-02, -3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.364006 1 C s 68 -0.991080 3 H s
35 -0.906788 2 Cl s 82 -0.906608 4 Cl s
57 -0.880802 2 Cl dxz 94 -0.871543 4 Cl pz
70 0.733565 3 H s 103 0.681828 4 Cl dxy
45 -0.675736 2 Cl px 91 0.658306 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490310D+00
MO Center= 1.1D-01, -6.8D-02, 6.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149601 4 Cl dyz 112 -1.036917 4 Cl dyz
56 -0.879262 2 Cl dxy 62 0.766378 2 Cl dxy
28 -0.718868 1 C dyz 104 0.615445 4 Cl dxz
110 -0.505218 4 Cl dxz 59 0.475698 2 Cl dyz
55 -0.469415 2 Cl dxx 61 0.459079 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.527809D+00
MO Center= 9.8D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.984300 4 Cl dyz 104 0.919890 4 Cl dxz
110 -0.864495 4 Cl dxz 112 -0.845774 4 Cl dyz
59 -0.792300 2 Cl dyz 65 0.679282 2 Cl dyz
12 -0.575734 1 C py 55 0.560546 2 Cl dxx
10 -0.542975 1 C s 61 -0.525161 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544668D+00
MO Center= 6.5D-02, -3.8D-02, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.775857 3 H s 10 1.698190 1 C s
35 -1.682364 2 Cl s 82 -1.683293 4 Cl s
66 0.909679 2 Cl dzz 56 -0.793991 2 Cl dxy
6 -0.738350 1 C s 108 0.715171 4 Cl dxx
62 0.684492 2 Cl dxy 69 -0.684938 3 H s
Vector 85 Occ=0.000000D+00 E= 2.572151D+00
MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.033344 4 Cl dxz 110 -0.865577 4 Cl dxz
35 -0.703172 2 Cl s 82 0.702804 4 Cl s
63 0.696498 2 Cl dxz 60 0.681606 2 Cl dzz
57 -0.676773 2 Cl dxz 106 -0.659274 4 Cl dyz
112 0.622404 4 Cl dyz 64 0.554747 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.718399D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.689959 1 C s 68 -1.251712 3 H s
14 -1.164749 1 C s 12 1.020081 1 C py
8 -0.978610 1 C py 7 -0.923963 1 C px
4 0.862989 1 C py 35 -0.741109 2 Cl s
82 -0.733012 4 Cl s 3 0.711080 1 C px
Vector 87 Occ=0.000000D+00 E= 2.734251D+00
MO Center= -4.6D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.766066 2 Cl s 82 -4.768521 4 Cl s
13 2.369692 1 C pz 111 1.281765 4 Cl dyy
34 -1.218086 2 Cl s 81 1.218833 4 Cl s
108 1.211507 4 Cl dxx 94 1.157480 4 Cl pz
11 -1.093214 1 C px 64 -1.079322 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.758907D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.108450 3 H s 35 -2.756738 2 Cl s
82 -2.754376 4 Cl s 10 2.224742 1 C s
11 1.700219 1 C px 12 -1.240094 1 C py
6 -1.143521 1 C s 13 1.078893 1 C pz
67 -1.031527 3 H s 63 0.941398 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.993730D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.612051 2 Cl s 82 -2.612771 4 Cl s
10 2.561406 1 C s 68 -2.506411 3 H s
94 1.997778 4 Cl pz 29 1.855394 1 C dzz
45 1.560612 2 Cl px 6 1.416002 1 C s
14 -1.299457 1 C s 91 -1.028960 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.187572D+00
MO Center= -7.1D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.831188 1 C s 68 -2.665121 3 H s
35 -1.660636 2 Cl s 82 -1.660774 4 Cl s
14 -1.651883 1 C s 25 -1.565398 1 C dxy
19 1.281646 1 C dxy 26 0.910672 1 C dxz
28 -0.865508 1 C dyz 7 -0.748166 1 C px
Vector 91 Occ=0.000000D+00 E= 3.254221D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.451376 3 H s 6 -1.204573 1 C s
27 -1.179789 1 C dyy 11 1.089674 1 C px
29 -0.875189 1 C dzz 25 0.806954 1 C dxy
20 -0.796047 1 C dxz 35 -0.758859 2 Cl s
82 -0.759309 4 Cl s 18 -0.750827 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.257022D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.611734 1 C pz 94 1.341216 4 Cl pz
28 -1.153957 1 C dyz 45 -1.064720 2 Cl px
22 1.022215 1 C dyz 25 0.935493 1 C dxy
113 -0.930471 4 Cl dzz 5 -0.920139 1 C pz
29 0.918576 1 C dzz 26 0.856199 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.286999D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.332383 1 C dxz 9 1.155772 1 C pz
35 1.147288 2 Cl s 82 -1.147186 4 Cl s
22 -1.111350 1 C dyz 13 1.070939 1 C pz
94 1.002781 4 Cl pz 20 -0.930127 1 C dxz
45 -0.779740 2 Cl px 24 -0.747449 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.442024D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.758063 3 H s 10 2.683023 1 C s
6 -2.599674 1 C s 27 -1.913631 1 C dyy
24 -1.633889 1 C dxx 26 -1.609739 1 C dxz
8 -1.568367 1 C py 28 1.319635 1 C dyz
35 -1.277868 2 Cl s 82 -1.279672 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.461943D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.522979 2 Cl s 82 -1.522874 4 Cl s
113 0.931182 4 Cl dzz 9 -0.917575 1 C pz
20 -0.916982 1 C dxz 34 0.903489 2 Cl s
81 -0.905047 4 Cl s 23 -0.765372 1 C dzz
61 -0.766817 2 Cl dxx 51 -0.759312 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.467594D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.738577 1 C px 68 1.604670 3 H s
8 -1.433326 1 C py 94 1.181663 4 Cl pz
9 1.142364 1 C pz 113 -1.111047 4 Cl dzz
69 1.085958 3 H s 75 -0.867675 3 H py
45 0.860392 2 Cl px 3 -0.801024 1 C px
Vector 97 Occ=0.000000D+00 E= 3.918343D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.850130 3 H px 72 0.815199 3 H py
74 -0.697878 3 H px 75 -0.674490 3 H py
14 0.620764 1 C s 10 0.536250 1 C s
24 -0.400100 1 C dxx 26 -0.358274 1 C dxz
51 -0.358559 2 Cl s 98 -0.358728 4 Cl s
Vector 98 Occ=0.000000D+00 E= 3.985360D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.152158 1 C pz 34 -1.111270 2 Cl s
81 1.111885 4 Cl s 73 1.075075 3 H pz
76 -1.054215 3 H pz 28 0.642231 1 C dyz
11 -0.531860 1 C px 22 -0.513338 1 C dyz
71 -0.496451 3 H px 74 0.486807 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484740D+00
MO Center= 1.7D-02, 2.2D-02, 2.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.368775 2 Cl s 82 7.368081 4 Cl s
34 4.711914 2 Cl s 81 4.711196 4 Cl s
14 3.663702 1 C s 113 -3.080597 4 Cl dzz
61 -2.990007 2 Cl dxx 66 -2.986200 2 Cl dzz
108 -2.898395 4 Cl dxx 64 -2.879656 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.570579D+00
MO Center= 1.0D-01, -4.1D-02, 5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.221435 2 Cl s 82 -8.222214 4 Cl s
34 4.715370 2 Cl s 81 -4.715576 4 Cl s
108 3.105615 4 Cl dxx 111 3.113255 4 Cl dyy
64 -3.086295 2 Cl dyy 66 -3.039275 2 Cl dzz
61 -2.973404 2 Cl dxx 113 2.880809 4 Cl dzz
Vector 101 Occ=0.000000D+00 E= 4.697759D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.552837 2 Cl s 82 2.554066 4 Cl s
10 -1.901568 1 C s 34 1.646575 2 Cl s
81 1.647109 4 Cl s 69 1.182488 3 H s
111 -0.986755 4 Cl dyy 64 -0.959379 2 Cl dyy
108 -0.960347 4 Cl dxx 19 -0.932521 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.576901D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677728 1 C s 10 6.600537 1 C s
18 -3.213591 1 C dxx 21 -3.208060 1 C dyy
23 -3.218385 1 C dzz 24 -2.501474 1 C dxx
27 -2.503489 1 C dyy 29 -2.508859 1 C dzz
2 -1.857638 1 C s 14 -1.633237 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433670D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.406195 2 Cl s 81 3.406572 4 Cl s
35 3.347005 2 Cl s 82 3.347563 4 Cl s
32 -2.229257 2 Cl s 79 -2.229525 4 Cl s
55 -1.805003 2 Cl dxx 58 -1.804358 2 Cl dyy
60 -1.803557 2 Cl dzz 102 -1.803177 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437035D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533013 2 Cl s 82 -3.532727 4 Cl s
34 3.395455 2 Cl s 81 -3.395038 4 Cl s
32 -2.231124 2 Cl s 79 2.230858 4 Cl s
55 -1.824006 2 Cl dxx 58 -1.818985 2 Cl dyy
60 -1.820576 2 Cl dzz 107 1.827378 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588971D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.250276 2 Cl py 37 2.226965 2 Cl py
87 2.221731 4 Cl py 84 2.198711 4 Cl py
43 -1.578754 2 Cl py 90 -1.558628 4 Cl py
86 0.978618 4 Cl px 83 0.968505 4 Cl px
39 0.923598 2 Cl px 36 0.914044 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591574D+01
MO Center= 1.4D-01, -6.3D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.322105 4 Cl px 83 2.298499 4 Cl px
89 -1.631804 4 Cl px 39 -1.532463 2 Cl px
41 -1.528984 2 Cl pz 36 -1.516976 2 Cl px
38 -1.513340 2 Cl pz 40 -1.112868 2 Cl py
37 -1.101626 2 Cl py 42 1.077203 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599314D+01
MO Center= 1.4D-01, -5.9D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.332351 4 Cl py 84 2.310430 4 Cl py
40 -1.945236 2 Cl py 37 -1.926901 2 Cl py
90 -1.650623 4 Cl py 41 1.470236 2 Cl pz
38 1.456432 2 Cl pz 43 1.375050 2 Cl py
44 -1.042332 2 Cl pz 93 0.888665 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610937D+01
MO Center= 1.4D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.239744 4 Cl px 83 2.221125 4 Cl px
41 1.936079 2 Cl pz 38 1.919845 2 Cl pz
89 -1.599939 4 Cl px 39 1.393617 2 Cl px
36 1.382192 2 Cl px 44 -1.380167 2 Cl pz
42 -0.998921 2 Cl px 87 -0.979151 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678341D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477418 4 Cl pz 88 2.481428 4 Cl pz
36 -1.934028 2 Cl px 39 -1.937094 2 Cl px
91 -1.888316 4 Cl pz 42 1.474273 2 Cl px
94 1.322031 4 Cl pz 38 1.224705 2 Cl pz
41 1.226711 2 Cl pz 45 -1.028364 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750536D+01
MO Center= 1.3D-01, -5.7D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536868 4 Cl pz 88 2.525945 4 Cl pz
91 -2.009834 4 Cl pz 36 1.854186 2 Cl px
39 1.846116 2 Cl px 38 -1.554804 2 Cl pz
94 1.556377 4 Cl pz 41 -1.548257 2 Cl pz
42 -1.470729 2 Cl px 44 1.228975 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397797D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.711808 1 C s 6 5.343756 1 C s
2 -4.387427 1 C s 29 -2.778590 1 C dzz
24 -2.709262 1 C dxx 27 -2.665219 1 C dyy
18 -2.635428 1 C dxx 23 -2.642314 1 C dzz
21 -2.628313 1 C dyy 1 2.513866 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213416D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398855 2 Cl s 78 1.399065 4 Cl s
32 -1.246549 2 Cl s 79 -1.246737 4 Cl s
30 -1.099695 2 Cl s 77 -1.099860 4 Cl s
34 0.775609 2 Cl s 35 0.772194 2 Cl s
81 0.775718 4 Cl s 82 0.772346 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213695D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399289 2 Cl s 78 -1.399079 4 Cl s
32 -1.247988 2 Cl s 79 1.247801 4 Cl s
30 -1.099907 2 Cl s 77 1.099742 4 Cl s
35 0.807011 2 Cl s 82 -0.806920 4 Cl s
34 0.771552 2 Cl s 81 -0.771433 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027028D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 4.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653926 4 Cl s 77 0.411419 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027028D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 4.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653926 2 Cl s 30 0.411419 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065826D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566509 1 C s 2 0.453001 1 C s
10 0.050864 1 C s 6 0.031159 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844793D+00
MO Center= -3.8D-01, 2.1D-01, 1.2D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.595373 4 Cl s 79 0.481715 4 Cl s
78 -0.316606 4 Cl s 33 -0.157460 2 Cl s
32 -0.127374 2 Cl s 77 -0.117910 4 Cl s
31 0.083720 2 Cl s 30 0.031179 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844777D+00
MO Center= 6.6D-01, -3.3D-01, -1.1D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.595360 2 Cl s 32 0.481720 2 Cl s
31 -0.316607 2 Cl s 80 0.157409 4 Cl s
79 0.127390 4 Cl s 30 -0.117910 2 Cl s
78 -0.083723 4 Cl s 77 -0.031179 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570249D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.235722 4 Cl pz 88 0.334983 4 Cl pz
83 0.051539 4 Cl px 91 0.046169 4 Cl pz
36 -0.043788 2 Cl px 38 0.031504 2 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.570235D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.932950 2 Cl px 38 -0.673383 2 Cl pz
37 -0.453686 2 Cl py 39 0.252908 2 Cl px
41 -0.182544 2 Cl pz 40 -0.122984 2 Cl py
85 0.057999 4 Cl pz 42 0.034931 2 Cl px
44 -0.025145 2 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.562978D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.063641 4 Cl px 84 -0.633764 4 Cl py
86 0.288193 4 Cl px 87 -0.171719 4 Cl py
85 -0.044569 4 Cl pz 89 0.038294 4 Cl px
Vector 9 Occ=1.000000D+00 E=-7.562964D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.036333 2 Cl pz 36 0.564609 2 Cl px
37 -0.377102 2 Cl py 41 0.280795 2 Cl pz
39 0.152980 2 Cl px 40 -0.102176 2 Cl py
44 0.037293 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.561750D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.063569 4 Cl py 83 0.632583 4 Cl px
87 0.288148 4 Cl py 86 0.171382 4 Cl px
37 -0.045562 2 Cl py 90 0.038661 4 Cl py
85 -0.026221 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561737D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.088167 2 Cl py 36 0.584755 2 Cl px
40 0.294811 2 Cl py 39 0.158425 2 Cl px
38 0.077341 2 Cl pz 84 0.044519 4 Cl py
43 0.039503 2 Cl py 83 0.026480 4 Cl px
Vector 12 Occ=1.000000D+00 E=-1.016166D+00
MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405325 2 Cl s 81 0.405502 4 Cl s
6 0.247497 1 C s 33 -0.236622 2 Cl s
80 -0.236726 4 Cl s 35 0.138114 2 Cl s
82 0.138184 4 Cl s 32 -0.122045 2 Cl s
79 -0.122097 4 Cl s 2 -0.093064 1 C s
Vector 13 Occ=1.000000D+00 E=-9.445334D-01
MO Center= 3.6D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482526 2 Cl s 81 -0.482371 4 Cl s
33 -0.280585 2 Cl s 80 0.280493 4 Cl s
35 0.180793 2 Cl s 82 -0.180736 4 Cl s
32 -0.144699 2 Cl s 79 0.144652 4 Cl s
9 -0.087302 1 C pz 51 0.080316 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.061859D-01
MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406117 1 C s 34 -0.255363 2 Cl s
81 -0.255375 4 Cl s 68 0.155678 3 H s
35 -0.151805 2 Cl s 82 -0.151807 4 Cl s
33 0.148667 2 Cl s 80 0.148671 4 Cl s
94 -0.135779 4 Cl pz 2 -0.129607 1 C s
Vector 15 Occ=1.000000D+00 E=-5.549277D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235390 2 Cl pz 94 -0.212898 4 Cl pz
68 -0.197411 3 H s 7 0.172671 1 C px
38 -0.151323 2 Cl pz 85 0.136699 4 Cl pz
8 -0.133870 1 C py 67 -0.125102 3 H s
3 0.115776 1 C px 9 0.111588 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.230603D-01
MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318406 4 Cl pz 45 0.294039 2 Cl px
9 0.211504 1 C pz 85 0.204438 4 Cl pz
36 -0.187054 2 Cl px 91 -0.151435 4 Cl pz
35 0.138935 2 Cl s 82 -0.138877 4 Cl s
42 0.138088 2 Cl px 97 -0.132165 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.545883D-01
MO Center= -6.2D-03, -2.2D-02, 2.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294084 2 Cl py 93 0.268612 4 Cl py
92 0.232641 4 Cl px 45 0.182879 2 Cl px
37 -0.177684 2 Cl py 49 0.161993 2 Cl py
84 -0.162681 4 Cl py 96 0.148704 4 Cl py
83 -0.142953 4 Cl px 43 0.131430 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.031025D-01
MO Center= 1.7D-02, 3.1D-03, 8.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.280114 4 Cl px 93 -0.230644 4 Cl py
45 0.229000 2 Cl px 47 0.224328 2 Cl pz
46 -0.204046 2 Cl py 95 0.182653 4 Cl px
83 -0.172873 4 Cl px 50 0.156262 2 Cl pz
96 -0.149447 4 Cl py 36 -0.142835 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.976813D-01
MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408042 4 Cl py 46 -0.369264 2 Cl py
96 0.261397 4 Cl py 84 -0.248229 4 Cl py
49 -0.237018 2 Cl py 37 0.223919 2 Cl py
90 0.187676 4 Cl py 43 -0.169167 2 Cl py
47 0.143694 2 Cl pz 45 -0.104782 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.905854D-01
MO Center= 8.8D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401492 4 Cl px 47 0.373469 2 Cl pz
95 -0.265793 4 Cl px 50 0.243356 2 Cl pz
83 0.241041 4 Cl px 38 -0.228176 2 Cl pz
89 -0.182512 4 Cl px 44 0.173718 2 Cl pz
45 0.172210 2 Cl px 94 0.123437 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.305191D-02
MO Center= -5.3D-01, -2.0D-03, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389345 1 C py 16 0.374210 1 C py
11 0.270920 1 C px 8 0.264888 1 C py
10 -0.242735 1 C s 15 0.238844 1 C px
96 -0.188812 4 Cl py 49 -0.187631 2 Cl py
4 0.177068 1 C py 7 0.175308 1 C px
Vector 22 Occ=0.000000D+00 E= 5.950960D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.382588 3 H s 14 -1.490273 1 C s
15 0.867722 1 C px 16 -0.840120 1 C py
17 0.600464 1 C pz 51 -0.534289 2 Cl s
98 -0.534859 4 Cl s 10 -0.352826 1 C s
54 -0.233127 2 Cl pz 97 -0.196503 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.528865D-02
MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.327957 1 C s 51 -3.514319 2 Cl s
98 -3.515087 4 Cl s 101 1.754281 4 Cl pz
15 1.744253 1 C px 52 1.241637 2 Cl px
54 -1.139742 2 Cl pz 17 0.956734 1 C pz
16 -0.636737 1 C py 53 -0.521611 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.743489D-02
MO Center= 8.3D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.097962 2 Cl s 98 -4.098144 4 Cl s
17 2.998302 1 C pz 101 2.005697 4 Cl pz
52 -1.641228 2 Cl px 15 -1.384455 1 C px
54 0.991534 2 Cl pz 16 0.712051 1 C py
53 0.645497 2 Cl py 35 -0.345070 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.888252D-02
MO Center= 5.8D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.154793 1 C s 10 -2.142306 1 C s
70 -2.151253 3 H s 51 -0.936842 2 Cl s
98 -0.935990 4 Cl s 52 0.581180 2 Cl px
53 -0.548609 2 Cl py 101 0.546691 4 Cl pz
97 -0.457906 4 Cl pz 100 -0.452162 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.504976D-02
MO Center= -3.1D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.943586 1 C s 51 -1.130206 2 Cl s
98 -1.130280 4 Cl s 15 0.887963 1 C px
100 0.530372 4 Cl py 52 0.523660 2 Cl px
53 0.472750 2 Cl py 10 -0.466536 1 C s
17 0.426502 1 C pz 99 0.411896 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.456664D-02
MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.208676 1 C pz 51 1.062335 2 Cl s
98 -1.064029 4 Cl s 52 0.696478 2 Cl px
99 -0.626190 4 Cl px 15 -0.557409 1 C px
101 -0.476156 4 Cl pz 53 -0.416416 2 Cl py
100 0.380358 4 Cl py 95 0.352761 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.249625D-02
MO Center= -1.7D-02, -7.1D-02, 8.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.345422 1 C s 51 -4.602880 2 Cl s
98 -4.602717 4 Cl s 15 3.013171 1 C px
17 1.682336 1 C pz 54 -1.464868 2 Cl pz
16 -1.227759 1 C py 10 -1.164560 1 C s
99 -1.124447 4 Cl px 101 0.690159 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.851992D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.331691 2 Cl py 100 -1.265135 4 Cl py
99 -0.687101 4 Cl px 52 0.557582 2 Cl px
49 -0.551429 2 Cl py 96 0.522962 4 Cl py
95 0.262100 4 Cl px 48 -0.206767 2 Cl px
51 0.171241 2 Cl s 98 -0.171143 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.070203D-01
MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.510068 2 Cl s 98 3.510606 4 Cl s
14 -2.982573 1 C s 15 -2.666779 1 C px
70 -2.649967 3 H s 10 -1.520237 1 C s
17 -1.200044 1 C pz 53 1.039114 2 Cl py
100 1.014584 4 Cl py 97 -0.686134 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.150656D-01
MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.204490 1 C s 10 1.382883 1 C s
15 -1.309660 1 C px 53 0.967440 2 Cl py
99 0.967857 4 Cl px 69 -0.953407 3 H s
16 -0.944679 1 C py 97 0.754791 4 Cl pz
54 0.738624 2 Cl pz 70 -0.679581 3 H s
Vector 32 Occ=0.000000D+00 E= 1.173524D-01
MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.960329 1 C pz 51 3.479740 2 Cl s
98 -3.482123 4 Cl s 15 -1.828385 1 C px
99 1.650853 4 Cl px 54 -1.574118 2 Cl pz
16 0.939878 1 C py 52 -0.846846 2 Cl px
100 -0.743127 4 Cl py 97 0.679059 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442703D-01
MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.691911 1 C s 70 -7.874489 3 H s
16 4.194534 1 C py 51 -2.761855 2 Cl s
98 -2.761229 4 Cl s 17 -1.786837 1 C pz
15 -1.711198 1 C px 53 -1.496056 2 Cl py
69 -1.425629 3 H s 101 1.391084 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.471297D-01
MO Center= 4.4D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.542435 1 C pz 99 1.251305 4 Cl px
13 -1.113739 1 C pz 54 -0.992855 2 Cl pz
48 0.970356 2 Cl px 97 -0.940045 4 Cl pz
52 -0.868725 2 Cl px 15 -0.713955 1 C px
11 0.514359 1 C px 100 -0.474522 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.602692D-01
MO Center= -5.1D-02, -6.0D-02, -9.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.602597 1 C s 51 -11.348247 2 Cl s
98 -11.347760 4 Cl s 15 4.010606 1 C px
101 3.845892 4 Cl pz 52 2.907582 2 Cl px
35 2.738134 2 Cl s 82 2.738214 4 Cl s
54 -2.410162 2 Cl pz 17 2.386943 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.921803D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.728774 2 Cl s 98 -13.731991 4 Cl s
17 7.983313 1 C pz 101 4.287850 4 Cl pz
52 -3.916989 2 Cl px 15 -3.684941 1 C px
35 -3.487862 2 Cl s 82 3.488438 4 Cl s
16 1.894732 1 C py 53 1.548026 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.048827D-01
MO Center= -8.9D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.767175 3 H s 16 -3.398806 1 C py
10 -3.122562 1 C s 70 2.402312 3 H s
15 2.172236 1 C px 51 -2.145974 2 Cl s
98 -2.143448 4 Cl s 17 1.809438 1 C pz
11 1.052091 1 C px 12 -0.986515 1 C py
Vector 38 Occ=0.000000D+00 E= 3.813302D-01
MO Center= 3.1D-02, -3.0D-02, 2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.416924 1 C s 10 3.284766 1 C s
69 -2.298091 3 H s 51 -1.889726 2 Cl s
98 -1.890057 4 Cl s 35 1.864688 2 Cl s
82 1.865370 4 Cl s 6 -1.393617 1 C s
16 1.278387 1 C py 101 1.272535 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.010816D-01
MO Center= -7.6D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.984192 2 Cl s 82 -1.983473 4 Cl s
97 1.393414 4 Cl pz 101 -1.356561 4 Cl pz
54 -1.226620 2 Cl pz 48 -0.977867 2 Cl px
50 0.948501 2 Cl pz 51 -0.909726 2 Cl s
98 0.909019 4 Cl s 52 0.738912 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.170922D-01
MO Center= -8.7D-02, -1.8D-01, 3.7D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.507074 1 C s 14 -6.663098 1 C s
6 -3.951156 1 C s 24 -2.208550 1 C dxx
27 -2.113921 1 C dyy 70 2.044942 3 H s
29 -2.018097 1 C dzz 97 1.690011 4 Cl pz
11 1.365259 1 C px 51 1.273949 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.238250D-01
MO Center= 3.4D-02, -8.7D-02, 3.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.638479 2 Cl py 112 -0.593896 4 Cl dyz
62 0.520465 2 Cl dxy 96 -0.500788 4 Cl py
28 0.471238 1 C dyz 53 -0.470771 2 Cl py
99 0.380775 4 Cl px 95 -0.375505 4 Cl px
100 0.335338 4 Cl py 110 -0.320835 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.508021D-01
MO Center= 7.3D-02, -7.8D-02, 5.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.397612 2 Cl s 82 2.397135 4 Cl s
51 -2.333939 2 Cl s 98 -2.334022 4 Cl s
16 -1.739630 1 C py 15 1.729745 1 C px
70 1.593151 3 H s 69 1.556180 3 H s
14 1.364465 1 C s 54 -1.296991 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.577925D-01
MO Center= 5.2D-01, 4.0D-02, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.814398 1 C s 51 -1.957010 2 Cl s
98 -1.956924 4 Cl s 10 1.579477 1 C s
48 1.387669 2 Cl px 95 1.263323 4 Cl px
15 1.060727 1 C px 99 -0.821135 4 Cl px
35 0.704830 2 Cl s 82 0.704490 4 Cl s
Vector 44 Occ=0.000000D+00 E= 4.589729D-01
MO Center= 2.1D-02, 8.9D-02, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -1.772658 2 Cl s 82 -1.772548 4 Cl s
10 1.670591 1 C s 97 1.335749 4 Cl pz
49 -1.100923 2 Cl py 50 -0.885910 2 Cl pz
101 -0.719438 4 Cl pz 34 0.605071 2 Cl s
81 0.605076 4 Cl s 53 0.573239 2 Cl py
Vector 45 Occ=0.000000D+00 E= 4.622938D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.462995 2 Cl s 98 -2.465335 4 Cl s
50 1.464244 2 Cl pz 13 1.328999 1 C pz
97 1.122031 4 Cl pz 17 1.108132 1 C pz
95 -0.819657 4 Cl px 99 0.742231 4 Cl px
52 -0.719711 2 Cl px 11 -0.613656 1 C px
Vector 46 Occ=0.000000D+00 E= 4.702062D-01
MO Center= -2.5D-01, 5.3D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.380636 1 C s 70 -3.334568 3 H s
69 -2.536788 3 H s 16 1.818989 1 C py
51 -1.364375 2 Cl s 98 -1.362415 4 Cl s
15 -1.060324 1 C px 17 -0.922825 1 C pz
10 -0.801544 1 C s 6 0.628897 1 C s
Vector 47 Occ=0.000000D+00 E= 4.767596D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.781478 1 C pz 48 -1.577809 2 Cl px
97 1.483879 4 Cl pz 49 1.138575 2 Cl py
95 0.963606 4 Cl px 11 -0.822336 1 C px
96 -0.822606 4 Cl py 99 -0.787060 4 Cl px
100 0.666726 4 Cl py 54 0.640521 2 Cl pz
Vector 48 Occ=0.000000D+00 E= 4.887696D-01
MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.111676 2 Cl px 95 -0.960664 4 Cl px
96 -0.878355 4 Cl py 49 0.800774 2 Cl py
99 0.708839 4 Cl px 52 -0.652965 2 Cl px
53 -0.619060 2 Cl py 65 -0.596392 2 Cl dyz
100 0.590085 4 Cl py 109 0.479433 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122333D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.233152 1 C s 51 -3.822658 2 Cl s
98 -3.821816 4 Cl s 14 3.068847 1 C s
70 2.359825 3 H s 15 2.068839 1 C px
35 1.993980 2 Cl s 82 1.992894 4 Cl s
6 -1.491273 1 C s 16 -1.266062 1 C py
Vector 50 Occ=0.000000D+00 E= 5.336427D-01
MO Center= 6.6D-02, -2.0D-03, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.549206 2 Cl s 98 -5.551051 4 Cl s
35 -3.108869 2 Cl s 82 3.109323 4 Cl s
17 2.426228 1 C pz 101 1.503011 4 Cl pz
13 1.324326 1 C pz 34 1.272072 2 Cl s
81 -1.272287 4 Cl s 52 -1.250915 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.433847D-01
MO Center= -2.2D-01, -6.9D-03, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.724372 1 C s 12 -0.986864 1 C py
16 0.890203 1 C py 70 -0.882265 3 H s
68 0.778558 3 H s 10 -0.584089 1 C s
35 0.582035 2 Cl s 82 0.580688 4 Cl s
64 -0.452875 2 Cl dyy 112 0.400736 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.444343D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.938603 2 Cl py 96 -0.898701 4 Cl py
51 0.864628 2 Cl s 98 -0.865724 4 Cl s
65 0.801445 2 Cl dyz 100 0.518550 4 Cl py
35 -0.483475 2 Cl s 82 0.485113 4 Cl s
52 -0.445984 2 Cl px 93 0.440218 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.607624D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.482815 1 C s 14 -7.729977 1 C s
35 -4.288725 2 Cl s 82 -4.287971 4 Cl s
51 4.172590 2 Cl s 98 4.172951 4 Cl s
69 -4.055096 3 H s 6 -2.591344 1 C s
11 -1.812243 1 C px 29 -1.638331 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.923809D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.632737 1 C s 69 -2.190076 3 H s
12 1.923994 1 C py 35 1.885500 2 Cl s
82 1.885519 4 Cl s 10 1.758235 1 C s
51 -1.496043 2 Cl s 98 -1.495647 4 Cl s
52 0.707934 2 Cl px 34 -0.688173 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.403227D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.860781 1 C s 35 8.607363 2 Cl s
82 8.603067 4 Cl s 10 -6.688158 1 C s
51 -5.610016 2 Cl s 98 -5.606779 4 Cl s
34 -2.881314 2 Cl s 81 -2.879774 4 Cl s
6 2.252914 1 C s 11 -2.249250 1 C px
Vector 56 Occ=0.000000D+00 E= 6.465611D-01
MO Center= -3.6D-02, 3.4D-03, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.189035 2 Cl s 82 -9.195060 4 Cl s
51 -6.631942 2 Cl s 98 6.636076 4 Cl s
17 -3.464540 1 C pz 34 -3.226611 2 Cl s
81 3.228613 4 Cl s 13 2.309892 1 C pz
101 -2.219102 4 Cl pz 61 -1.881642 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.189532D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.496926 2 Cl s 82 -3.496886 4 Cl s
51 -2.973441 2 Cl s 98 2.973572 4 Cl s
17 -2.179120 1 C pz 13 1.996437 1 C pz
95 1.129628 4 Cl px 52 1.123768 2 Cl px
34 -1.016670 2 Cl s 48 -1.020902 2 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924583D-01
MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.282178 1 C py 68 -2.120793 3 H s
70 1.577714 3 H s 16 -1.512684 1 C py
14 -1.233080 1 C s 10 1.180819 1 C s
112 0.989223 4 Cl dyz 13 -0.933912 1 C pz
35 0.892362 2 Cl s 82 0.893367 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.316764D-01
MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.993444 2 Cl s 82 1.990693 4 Cl s
14 1.825198 1 C s 6 -1.754520 1 C s
10 1.480666 1 C s 68 1.422729 3 H s
11 1.139192 1 C px 27 -1.119660 1 C dyy
24 -0.953796 1 C dxx 34 -0.902101 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.906274D-01
MO Center= -1.4D-01, 4.2D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.300084 2 Cl s 82 -4.298868 4 Cl s
34 -1.794004 2 Cl s 81 1.793680 4 Cl s
51 -1.537941 2 Cl s 98 1.537723 4 Cl s
111 1.395365 4 Cl dyy 64 -1.285117 2 Cl dyy
108 1.279842 4 Cl dxx 97 1.250265 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.276209D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.059781 1 C s 35 -4.843165 2 Cl s
82 -4.843047 4 Cl s 11 2.571094 1 C px
14 -2.151456 1 C s 34 1.495021 2 Cl s
81 1.495022 4 Cl s 51 1.395316 2 Cl s
98 1.395181 4 Cl s 97 1.277112 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.608550D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.099177 2 Cl s 82 -4.102081 4 Cl s
13 2.073709 1 C pz 34 -1.346563 2 Cl s
81 1.347474 4 Cl s 51 -1.200536 2 Cl s
98 1.201278 4 Cl s 48 -1.094006 2 Cl px
64 -1.057086 2 Cl dyy 97 1.007598 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.072187D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.277132 1 C s 35 -3.834872 2 Cl s
82 -3.836115 4 Cl s 14 -3.458679 1 C s
25 -2.093133 1 C dxy 68 -1.823829 3 H s
6 -1.413634 1 C s 34 1.234567 2 Cl s
81 1.234930 4 Cl s 24 -1.180433 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.167831D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.710094 1 C s 35 -4.670268 2 Cl s
82 -4.667293 4 Cl s 14 -3.887282 1 C s
27 -2.793795 1 C dyy 6 -2.086589 1 C s
11 1.923607 1 C px 51 1.870490 2 Cl s
98 1.869741 4 Cl s 12 -1.304382 1 C py
Vector 65 Occ=0.000000D+00 E= 1.202793D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.977686 2 Cl s 82 -4.980785 4 Cl s
13 4.125224 1 C pz 11 -1.903694 1 C px
26 1.705235 1 C dxz 97 1.594681 4 Cl pz
48 -1.354522 2 Cl px 34 -1.288405 2 Cl s
81 1.289079 4 Cl s 28 1.059882 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.255043D+00
MO Center= -3.8D-01, 8.7D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.800036 1 C s 26 -2.540561 1 C dxz
68 2.092905 3 H s 24 -2.020159 1 C dxx
35 -2.028855 2 Cl s 82 -2.027066 4 Cl s
27 -1.813093 1 C dyy 6 -1.784415 1 C s
69 -1.538245 3 H s 28 1.380823 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342817D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.021043 1 C dyz 26 -1.813053 1 C dxz
29 -1.802257 1 C dzz 25 -1.759749 1 C dxy
76 -1.269222 3 H pz 24 1.222936 1 C dxx
63 1.138244 2 Cl dxz 113 1.141160 4 Cl dzz
94 -1.043497 4 Cl pz 13 -0.918554 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412289D+00
MO Center= -6.5D-01, 1.5D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.407367 1 C s 68 4.225125 3 H s
6 -4.165673 1 C s 29 -3.608380 1 C dzz
24 -3.377035 1 C dxx 27 -3.285562 1 C dyy
25 2.111895 1 C dxy 75 -1.898772 3 H py
69 1.797996 3 H s 35 1.711157 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504290D+00
MO Center= -1.1D+00, 6.8D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.071441 1 C s 68 -2.910496 3 H s
14 -2.766390 1 C s 29 -2.697875 1 C dzz
69 -2.548051 3 H s 24 -1.982489 1 C dxx
27 -1.590048 1 C dyy 11 -1.468068 1 C px
12 1.473627 1 C py 75 1.370773 3 H py
Vector 70 Occ=0.000000D+00 E= 1.755002D+00
MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.438966 2 Cl s 82 -11.438657 4 Cl s
51 -5.078539 2 Cl s 98 5.078840 4 Cl s
61 -3.583946 2 Cl dxx 64 -3.571469 2 Cl dyy
113 3.572689 4 Cl dzz 108 3.542711 4 Cl dxx
111 3.558043 4 Cl dyy 66 -3.518484 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774529D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.117744 2 Cl s 82 11.119037 4 Cl s
14 7.086397 1 C s 10 -5.474454 1 C s
51 -4.408782 2 Cl s 98 -4.409651 4 Cl s
113 -3.653655 4 Cl dzz 61 -3.548819 2 Cl dxx
66 -3.544961 2 Cl dzz 64 -3.429324 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258420D+00
MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.312667 2 Cl py 93 -1.273659 4 Cl py
43 1.239889 2 Cl py 90 1.202451 4 Cl py
49 0.725569 2 Cl py 96 0.718096 4 Cl py
92 -0.614199 4 Cl px 89 0.585872 4 Cl px
14 -0.542775 1 C s 45 -0.537691 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270977D+00
MO Center= 1.5D-01, -6.8D-02, 8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.437430 4 Cl px 89 1.340518 4 Cl px
47 1.085855 2 Cl pz 44 -0.959685 2 Cl pz
95 0.923461 4 Cl px 42 -0.828425 2 Cl px
45 0.817579 2 Cl px 48 -0.632956 2 Cl px
50 -0.623132 2 Cl pz 46 0.606076 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308569D+00
MO Center= 2.3D-01, -4.3D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.453756 4 Cl py 90 -1.307119 4 Cl py
46 -1.162343 2 Cl py 43 1.082307 2 Cl py
47 0.922631 2 Cl pz 96 -0.828971 4 Cl py
44 -0.773791 2 Cl pz 49 0.691898 2 Cl py
84 0.510549 4 Cl py 50 -0.501540 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321976D+00
MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.249068 4 Cl px 89 -1.131883 4 Cl px
47 1.082861 2 Cl pz 44 -1.026484 2 Cl pz
68 0.892786 3 H s 45 0.794505 2 Cl px
95 -0.697047 4 Cl px 50 -0.668099 2 Cl pz
42 -0.664495 2 Cl px 93 -0.615412 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365860D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.261547 4 Cl pz 45 -1.055712 2 Cl px
91 -1.050341 4 Cl pz 42 0.887331 2 Cl px
97 -0.653006 4 Cl pz 46 0.610828 2 Cl py
57 -0.582002 2 Cl dxz 13 0.571643 1 C pz
43 -0.517118 2 Cl py 48 0.514666 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.382949D+00
MO Center= 7.7D-02, -1.3D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.847899 1 C s 68 1.216728 3 H s
103 0.869477 4 Cl dxy 45 0.751266 2 Cl px
94 0.703376 4 Cl pz 56 0.637340 2 Cl dxy
42 -0.626304 2 Cl px 69 -0.594866 3 H s
91 -0.588927 4 Cl pz 109 -0.559689 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398984D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923521 2 Cl dyz 103 0.656172 4 Cl dxy
65 -0.625160 2 Cl dyz 105 -0.595152 4 Cl dyy
68 0.534352 3 H s 102 0.528875 4 Cl dxx
109 -0.432414 4 Cl dxy 111 0.425202 4 Cl dyy
57 0.416545 2 Cl dxz 58 -0.399678 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402798D+00
MO Center= 7.3D-02, -3.5D-02, 3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.152851 2 Cl dyz 103 -0.949415 4 Cl dxy
65 -0.732373 2 Cl dyz 109 0.618257 4 Cl dxy
105 0.430563 4 Cl dyy 102 -0.403173 4 Cl dxx
56 0.399175 2 Cl dxy 93 -0.400627 4 Cl py
46 0.395531 2 Cl py 57 0.388601 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.413028D+00
MO Center= 1.0D-01, -6.8D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.806127 2 Cl s 98 -0.805981 4 Cl s
94 -0.799962 4 Cl pz 103 -0.705839 4 Cl dxy
17 0.698493 1 C pz 47 -0.641949 2 Cl pz
57 -0.639084 2 Cl dxz 63 0.561282 2 Cl dxz
91 0.558273 4 Cl pz 56 0.540838 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.461342D+00
MO Center= -8.0D-03, 8.0D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.434979 1 C s 35 -0.988850 2 Cl s
82 -0.988680 4 Cl s 57 -0.906622 2 Cl dxz
94 -0.868679 4 Cl pz 68 -0.854637 3 H s
70 0.706893 3 H s 103 0.691014 4 Cl dxy
45 -0.672041 2 Cl px 91 0.652253 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494295D+00
MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.156369 4 Cl dyz 112 -1.042036 4 Cl dyz
56 -0.882904 2 Cl dxy 62 0.767139 2 Cl dxy
28 -0.720225 1 C dyz 104 0.611101 4 Cl dxz
110 -0.500924 4 Cl dxz 55 -0.468332 2 Cl dxx
59 0.470365 2 Cl dyz 61 0.459820 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.531931D+00
MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.038879 4 Cl dyz 112 -0.891063 4 Cl dyz
104 0.872812 4 Cl dxz 110 -0.821793 4 Cl dxz
59 -0.804996 2 Cl dyz 65 0.693520 2 Cl dyz
10 -0.627295 1 C s 12 -0.542770 1 C py
55 0.534095 2 Cl dxx 61 -0.535685 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.546892D+00
MO Center= 9.0D-02, -3.4D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.739180 3 H s 10 1.709995 1 C s
35 -1.659836 2 Cl s 82 -1.660733 4 Cl s
66 0.931938 2 Cl dzz 56 -0.778922 2 Cl dxy
6 -0.722484 1 C s 104 0.709580 4 Cl dxz
108 0.705354 4 Cl dxx 24 -0.690829 1 C dxx
Vector 85 Occ=0.000000D+00 E= 2.571978D+00
MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.039473 4 Cl dxz 110 -0.870314 4 Cl dxz
60 0.690227 2 Cl dzz 63 0.679205 2 Cl dxz
35 -0.674374 2 Cl s 82 0.674023 4 Cl s
57 -0.661011 2 Cl dxz 106 -0.654643 4 Cl dyz
112 0.618674 4 Cl dyz 64 0.551044 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.737349D+00
MO Center= -4.1D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.723595 2 Cl s 82 -4.724137 4 Cl s
13 2.340295 1 C pz 111 1.279563 4 Cl dyy
34 -1.212363 2 Cl s 81 1.212607 4 Cl s
108 1.203030 4 Cl dxx 94 1.156784 4 Cl pz
11 -1.079922 1 C px 64 -1.077973 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765436D+00
MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.226099 3 H s 12 -1.594731 1 C py
35 -1.227630 2 Cl s 82 -1.222724 4 Cl s
67 -1.141976 3 H s 70 -1.066907 3 H s
16 0.980571 1 C py 11 0.913041 1 C px
6 -0.907774 1 C s 7 0.902989 1 C px
Vector 88 Occ=0.000000D+00 E= 2.782365D+00
MO Center= -3.9D-01, 1.9D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.793068 1 C s 35 -2.653820 2 Cl s
82 -2.655043 4 Cl s 11 1.494789 1 C px
68 1.246896 3 H s 8 -1.116134 1 C py
14 -1.034444 1 C s 63 0.850364 2 Cl dxz
51 0.786633 2 Cl s 98 0.786881 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.020974D+00
MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.662267 3 H s 35 2.270844 2 Cl s
82 2.271410 4 Cl s 10 -2.150273 1 C s
94 -1.987074 4 Cl pz 29 -1.928962 1 C dzz
6 -1.567405 1 C s 45 -1.556906 2 Cl px
14 1.146964 1 C s 24 -1.014821 1 C dxx
Vector 90 Occ=0.000000D+00 E= 3.260014D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.281582 3 H s 10 -2.352744 1 C s
25 1.715125 1 C dxy 14 1.623716 1 C s
35 1.426682 2 Cl s 82 1.427895 4 Cl s
19 -1.160587 1 C dxy 26 -1.040693 1 C dxz
28 1.036933 1 C dyz 7 0.851653 1 C px
Vector 91 Occ=0.000000D+00 E= 3.277307D+00
MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.005061 1 C pz 94 1.671162 4 Cl pz
26 1.388799 1 C dxz 45 -1.321542 2 Cl px
13 1.233903 1 C pz 5 -1.148685 1 C pz
29 1.078486 1 C dzz 113 -1.063173 4 Cl dzz
7 -0.925138 1 C px 63 -0.907163 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.330487D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.154926 3 H s 27 -1.214195 1 C dyy
6 -1.153482 1 C s 11 1.124530 1 C px
10 1.064200 1 C s 35 -0.977818 2 Cl s
82 -0.977814 4 Cl s 20 -0.798813 1 C dxz
18 -0.768522 1 C dxx 29 -0.753831 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357194D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.489883 1 C dyz 28 -1.166999 1 C dyz
20 0.906553 1 C dxz 35 -0.841542 2 Cl s
82 0.841965 4 Cl s 26 -0.683730 1 C dxz
13 -0.475342 1 C pz 19 -0.453033 1 C dxy
18 -0.437036 1 C dxx 25 0.364196 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.476170D+00
MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.398935 3 H s 8 -2.029976 1 C py
6 -1.979145 1 C s 7 1.953210 1 C px
10 1.937817 1 C s 27 -1.554269 1 C dyy
26 -1.478415 1 C dxz 9 1.384242 1 C pz
28 1.332021 1 C dyz 75 -1.292516 3 H py
Vector 95 Occ=0.000000D+00 E= 3.496357D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.648427 2 Cl s 82 -1.650985 4 Cl s
20 -0.958126 1 C dxz 113 0.908668 4 Cl dzz
34 0.896510 2 Cl s 81 -0.897707 4 Cl s
9 -0.841682 1 C pz 23 -0.776796 1 C dzz
51 -0.775283 2 Cl s 98 0.776311 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513891D+00
MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.504910 1 C s 35 -1.539766 2 Cl s
82 -1.537539 4 Cl s 6 -1.523973 1 C s
113 1.259710 4 Cl dzz 24 -1.233238 1 C dxx
27 -1.127073 1 C dyy 68 1.099568 3 H s
94 -1.026365 4 Cl pz 20 0.910205 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.965312D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.834377 3 H px 72 0.808831 3 H py
74 -0.700418 3 H px 14 0.662216 1 C s
75 -0.659178 3 H py 10 0.436845 1 C s
24 -0.394252 1 C dxx 21 -0.385141 1 C dyy
26 -0.382918 1 C dxz 51 -0.383917 2 Cl s
Vector 98 Occ=0.000000D+00 E= 4.023228D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.151933 2 Cl s 81 1.152579 4 Cl s
13 1.132325 1 C pz 73 1.068580 3 H pz
76 -1.050612 3 H pz 28 0.664208 1 C dyz
22 -0.542507 1 C dyz 11 -0.522709 1 C px
71 -0.493454 3 H px 74 0.485146 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494152D+00
MO Center= 6.5D-02, -1.1D-02, 3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.494021 2 Cl s 82 7.492902 4 Cl s
34 4.825935 2 Cl s 81 4.824950 4 Cl s
14 3.697786 1 C s 113 -3.106920 4 Cl dzz
61 -3.027492 2 Cl dxx 66 -3.030033 2 Cl dzz
108 -2.949884 4 Cl dxx 64 -2.929897 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.575426D+00
MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.194829 2 Cl s 82 -8.196151 4 Cl s
34 4.704072 2 Cl s 81 -4.704633 4 Cl s
108 3.094780 4 Cl dxx 111 3.102675 4 Cl dyy
64 -3.074993 2 Cl dyy 66 -3.029010 2 Cl dzz
61 -2.961223 2 Cl dxx 51 -2.855431 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.759980D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.985061 2 Cl s 82 1.985962 4 Cl s
10 -1.752875 1 C s 34 1.275145 2 Cl s
81 1.275518 4 Cl s 69 1.208899 3 H s
19 -0.985712 1 C dxy 72 0.836819 3 H py
111 -0.761825 4 Cl dyy 22 -0.745491 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.640675D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.675333 1 C s 10 6.561557 1 C s
18 -3.208147 1 C dxx 21 -3.204113 1 C dyy
23 -3.210533 1 C dzz 24 -2.486874 1 C dxx
27 -2.488319 1 C dyy 29 -2.494699 1 C dzz
2 -1.847733 1 C s 14 -1.639041 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433751D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407046 2 Cl s 81 3.407398 4 Cl s
35 3.346807 2 Cl s 82 3.347339 4 Cl s
32 -2.229211 2 Cl s 79 -2.229462 4 Cl s
55 -1.805228 2 Cl dxx 58 -1.804725 2 Cl dyy
60 -1.803764 2 Cl dzz 102 -1.803475 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437132D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533903 2 Cl s 82 -3.533642 4 Cl s
34 3.396297 2 Cl s 81 -3.395905 4 Cl s
32 -2.231051 2 Cl s 79 2.230801 4 Cl s
55 -1.824324 2 Cl dxx 58 -1.819448 2 Cl dyy
60 -1.820854 2 Cl dzz 107 1.827554 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589944D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.255365 2 Cl py 37 2.231981 2 Cl py
87 2.228931 4 Cl py 84 2.205803 4 Cl py
43 -1.582263 2 Cl py 90 -1.563529 4 Cl py
86 0.961279 4 Cl px 83 0.951285 4 Cl px
39 0.910621 2 Cl px 36 0.901116 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592135D+01
MO Center= 1.4D-01, -6.3D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.360717 4 Cl px 83 2.336706 4 Cl px
89 -1.658901 4 Cl px 41 -1.619174 2 Cl pz
38 -1.602684 2 Cl pz 39 -1.523512 2 Cl px
36 -1.508047 2 Cl px 44 1.137991 2 Cl pz
42 1.070332 2 Cl px 40 -0.990728 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599798D+01
MO Center= 1.4D-01, -5.9D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.371952 4 Cl py 84 2.349592 4 Cl py
40 -2.011768 2 Cl py 37 -1.992731 2 Cl py
90 -1.678300 4 Cl py 43 1.421722 2 Cl py
41 1.370836 2 Cl pz 38 1.358023 2 Cl pz
44 -0.972369 2 Cl pz 93 0.903028 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.611010D+01
MO Center= 1.4D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.247218 4 Cl px 83 2.228498 4 Cl px
41 1.935619 2 Cl pz 38 1.919372 2 Cl pz
89 -1.605098 4 Cl px 39 1.400858 2 Cl px
36 1.389342 2 Cl px 44 -1.379780 2 Cl pz
42 -1.003947 2 Cl px 87 -0.961953 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678028D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477283 4 Cl pz 88 2.481320 4 Cl pz
36 -1.936095 2 Cl px 39 -1.939207 2 Cl px
91 -1.888182 4 Cl pz 42 1.475698 2 Cl px
94 1.321945 4 Cl pz 38 1.224054 2 Cl pz
41 1.226066 2 Cl pz 45 -1.029092 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750245D+01
MO Center= 1.3D-01, -5.7D-02, 7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536712 4 Cl pz 88 2.525812 4 Cl pz
91 -2.009684 4 Cl pz 36 1.855165 2 Cl px
39 1.847128 2 Cl px 38 -1.555058 2 Cl pz
94 1.556333 4 Cl pz 41 -1.548527 2 Cl pz
42 -1.471375 2 Cl px 44 1.229139 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404303D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729560 1 C s 6 5.359552 1 C s
2 -4.391912 1 C s 29 -2.784377 1 C dzz
24 -2.715133 1 C dxx 27 -2.671343 1 C dyy
18 -2.642470 1 C dxx 23 -2.649513 1 C dzz
21 -2.635116 1 C dyy 1 2.513422 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213433D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398868 2 Cl s 78 1.399053 4 Cl s
32 -1.246553 2 Cl s 79 -1.246719 4 Cl s
30 -1.099704 2 Cl s 77 -1.099850 4 Cl s
34 0.775608 2 Cl s 35 0.772186 2 Cl s
81 0.775703 4 Cl s 82 0.772323 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213711D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399277 2 Cl s 78 -1.399092 4 Cl s
32 -1.247971 2 Cl s 79 1.247806 4 Cl s
30 -1.099896 2 Cl s 77 1.099751 4 Cl s
35 0.807006 2 Cl s 82 -0.806928 4 Cl s
34 0.771539 2 Cl s 81 -0.771434 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.998 0.998 0.987 0.987 0.984 0.984 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.949 0.998 0.950
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.982 1.000 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.959 0.960 0.955 0.846 0.871 0.994 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.841 0.825 0.992 0.948 0.992 0.998 0.988 0.935
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.996 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.995 1.000 0.763 1.000 0.764 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.858 0.857 0.711 0.999 0.715 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03517494 y = -0.02415700 z = 0.02199533
moments of inertia (a.u.)
------------------
460.156750510248 57.350459912138 180.825829820538
57.350459912138 546.306128872306 -93.975179894958
180.825829820538 -93.975179894958 144.825065733426
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.224311 0.341422 -0.614007 0.048274
1 0 1 0 0.259084 0.132569 0.151518 -0.025002
1 0 0 1 -0.164930 0.125777 -0.319655 0.028948
2 2 0 0 -22.800493 -42.500786 -39.449986 59.150279
2 1 1 0 -0.946635 14.404798 14.694683 -30.046117
2 1 0 1 0.399214 43.232423 43.172299 -86.005508
2 0 2 0 -23.249453 -20.309918 -18.797398 15.857863
2 0 1 1 -0.420205 -22.610931 -22.116340 44.307067
2 0 0 2 -22.893873 -118.213828 -115.327153 210.647108
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.120071 0.360210 -0.602576 -0.000234 0.000775 -0.000257
2 Cl 1.402417 -0.699322 -2.307513 0.000109 -0.000196 0.000139
3 H -2.321177 1.743397 -1.485770 -0.000016 -0.000362 0.000070
4 Cl -0.867719 0.468166 2.609288 0.000141 -0.000217 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.54 |
----------------------------------------
| WALL | 0.01 | 6.54 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -959.03100239 -1.3D-04 0.00027 0.00012 0.01083 0.02448 63.0
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 1.70592 0.00008
2 Stretch 1 3 1.07618 -0.00027
3 Stretch 1 4 1.70584 0.00005
4 Bend 2 1 3 117.12890 0.00012
5 Bend 2 1 4 118.47036 -0.00023
6 Bend 3 1 4 117.13968 0.00013
7 Torsion 2 1 3 4 -149.83038 0.00004
8 Torsion 2 1 4 3 149.41580 0.00007
9 Torsion 3 1 2 4 149.41906 0.00007
10 Torsion 2 4 1 3 -149.41580 -0.00007
11 Torsion 3 2 1 4 -149.41906 -0.00007
12 Torsion 2 3 1 4 149.83038 -0.00004
no 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=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 63.1
Time prior to 1st pass: 63.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0310032778 -1.08D+03 1.12D-05 7.97D-07 65.4
1.05D-05 7.31D-07
d= 0,ls=0.0,diis 2 -959.0310039899 -7.12D-07 2.94D-06 7.01D-08 67.8
3.13D-06 8.09D-08
Total DFT energy = -959.031003989929
One electron energy = -1572.465315838069
Coulomb energy = 549.747633168556
Exchange-Corr. energy = -62.198033954939
Nuclear repulsion energy = 125.884712634522
Numeric. integr. density = 40.999999411543
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027039D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653884 4 Cl s 77 0.411383 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027039D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653884 2 Cl s 30 0.411383 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066705D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566542 1 C s 2 0.453591 1 C s
10 0.048164 1 C s 6 0.029060 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845251D+00
MO Center= -3.3D-01, 1.8D-01, 1.1D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.582425 4 Cl s 79 0.471361 4 Cl s
78 -0.309757 4 Cl s 33 -0.199995 2 Cl s
32 -0.161834 2 Cl s 77 -0.115359 4 Cl s
31 0.106353 2 Cl s 30 0.039608 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845241D+00
MO Center= 6.1D-01, -3.0D-01, -9.5D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.582408 2 Cl s 32 0.471366 2 Cl s
31 -0.309758 2 Cl s 80 0.199947 4 Cl s
79 0.161849 4 Cl s 30 -0.115359 2 Cl s
78 -0.106356 4 Cl s 77 -0.039608 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.569935D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.213372 4 Cl pz 88 0.328915 4 Cl pz
84 0.166239 4 Cl py 83 0.153704 4 Cl px
36 -0.079594 2 Cl px 38 0.050826 2 Cl pz
91 0.045436 4 Cl pz 87 0.045061 4 Cl py
86 0.041663 4 Cl px
Vector 7 Occ=1.000000D+00 E=-7.569927D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.013329 2 Cl px 38 -0.648539 2 Cl pz
37 -0.275867 2 Cl py 39 0.274687 2 Cl px
41 -0.175805 2 Cl pz 85 0.095300 4 Cl pz
40 -0.074783 2 Cl py 42 0.037812 2 Cl px
88 0.025844 4 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.565402D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.009856 4 Cl py 83 0.681495 4 Cl px
87 0.273654 4 Cl py 85 -0.224351 4 Cl pz
86 0.184674 4 Cl px 88 -0.060798 4 Cl pz
90 0.036303 4 Cl py 37 0.027031 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.565394D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.121784 2 Cl py 36 0.463864 2 Cl px
40 0.303986 2 Cl py 38 0.247003 2 Cl pz
39 0.125697 2 Cl px 41 0.066935 2 Cl pz
43 0.040428 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563369D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.023070 4 Cl px 84 -0.697975 4 Cl py
86 0.277202 4 Cl px 87 -0.189117 4 Cl py
89 0.036815 4 Cl px 85 -0.033985 4 Cl pz
90 -0.025098 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563362D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.024764 2 Cl pz 36 0.534253 2 Cl px
37 -0.446575 2 Cl py 41 0.277662 2 Cl pz
39 0.144756 2 Cl px 40 -0.121000 2 Cl py
44 0.036860 2 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.031493D+00
MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391637 2 Cl s 81 0.391734 4 Cl s
6 0.290008 1 C s 33 -0.228099 2 Cl s
80 -0.228155 4 Cl s 35 0.126537 2 Cl s
82 0.126574 4 Cl s 32 -0.117680 2 Cl s
79 -0.117709 4 Cl s 2 -0.104400 1 C s
Vector 13 Occ=1.000000D+00 E=-9.515691D-01
MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481574 2 Cl s 81 -0.481493 4 Cl s
33 -0.279321 2 Cl s 80 0.279274 4 Cl s
35 0.174861 2 Cl s 82 -0.174832 4 Cl s
32 -0.144178 2 Cl s 79 0.144153 4 Cl s
9 -0.095737 1 C pz 51 0.081523 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.350651D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.420818 1 C s 34 -0.274487 2 Cl s
81 -0.274492 4 Cl s 35 -0.170347 2 Cl s
82 -0.170348 4 Cl s 10 0.163372 1 C s
33 0.161921 2 Cl s 80 0.161922 4 Cl s
2 -0.134401 1 C s 68 0.129679 3 H s
Vector 15 Occ=1.000000D+00 E=-5.686527D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219296 2 Cl pz 94 -0.200561 4 Cl pz
68 -0.191639 3 H s 7 0.173392 1 C px
8 -0.167658 1 C py 38 -0.141837 2 Cl pz
85 0.129464 4 Cl pz 67 -0.125959 3 H s
9 0.119918 1 C pz 3 0.113114 1 C px
Vector 16 Occ=1.000000D+00 E=-5.368272D-01
MO Center= 1.3D-02, -1.1D-02, 8.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307538 4 Cl pz 45 0.289022 2 Cl px
9 0.230796 1 C pz 85 0.199202 4 Cl pz
36 -0.185231 2 Cl px 35 0.146699 2 Cl s
82 -0.146664 4 Cl s 91 -0.147189 4 Cl pz
5 0.138240 1 C pz 42 0.136628 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.946566D-01
MO Center= -1.6D-01, -2.8D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266562 2 Cl py 93 0.229901 4 Cl py
92 0.198848 4 Cl px 8 0.190592 1 C py
37 -0.163149 2 Cl py 7 0.159064 1 C px
84 -0.140852 4 Cl py 12 0.129098 1 C py
11 0.128341 1 C px 49 0.128707 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.154408D-01
MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385126 2 Cl py 93 -0.383451 4 Cl py
96 -0.235865 4 Cl py 37 -0.234482 2 Cl py
49 0.235421 2 Cl py 84 0.233342 4 Cl py
43 0.178503 2 Cl py 90 -0.177657 4 Cl py
92 -0.152880 4 Cl px 45 0.149692 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.054901D-01
MO Center= 3.3D-02, -4.8D-03, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296640 4 Cl px 45 0.239287 2 Cl px
47 0.233485 2 Cl pz 93 -0.216053 4 Cl py
95 0.191637 4 Cl px 46 -0.186656 2 Cl py
83 -0.182542 4 Cl px 50 0.161868 2 Cl pz
36 -0.148840 2 Cl px 38 -0.142096 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.934720D-01
MO Center= 9.1D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398621 2 Cl pz 92 -0.374303 4 Cl px
50 0.256886 2 Cl pz 95 -0.246989 4 Cl px
38 -0.244026 2 Cl pz 83 0.224424 4 Cl px
44 0.185871 2 Cl pz 89 -0.170421 4 Cl px
93 0.153602 4 Cl py 45 0.135118 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.791711D-01
MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336514 1 C py 8 0.303434 1 C py
93 -0.242372 4 Cl py 46 -0.230357 2 Cl py
11 0.224176 1 C px 96 -0.208476 4 Cl py
49 -0.204190 2 Cl py 4 0.199735 1 C py
7 0.198634 1 C px 45 -0.177754 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.275953D-03
MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.718549 3 H s 14 -2.063340 1 C s
16 -0.993207 1 C py 15 0.847080 1 C px
17 0.627189 1 C pz 51 -0.477116 2 Cl s
98 -0.477521 4 Cl s 10 -0.375429 1 C s
35 0.223759 2 Cl s 82 0.223799 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.947793D-02
MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.105279 1 C s 51 -3.676763 2 Cl s
98 -3.677092 4 Cl s 15 1.843258 1 C px
101 1.716914 4 Cl pz 52 1.186898 2 Cl px
54 -1.160598 2 Cl pz 17 1.028233 1 C pz
16 -0.745884 1 C py 70 0.626990 3 H s
Vector 24 Occ=0.000000D+00 E= 3.466194D-02
MO Center= 7.0D-02, 3.3D-03, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.443490 2 Cl s 98 -4.444058 4 Cl s
17 3.204444 1 C pz 101 2.087373 4 Cl pz
52 -1.722932 2 Cl px 15 -1.479477 1 C px
54 1.000580 2 Cl pz 16 0.760918 1 C py
53 0.690426 2 Cl py 35 -0.463132 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.568895D-02
MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.048795 1 C s 10 -2.574169 1 C s
70 -1.819546 3 H s 51 -1.575028 2 Cl s
98 -1.574259 4 Cl s 101 0.910658 4 Cl pz
52 0.845290 2 Cl px 97 -0.598189 4 Cl pz
48 -0.524584 2 Cl px 53 -0.524692 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.461046D-02
MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.215925 1 C s 51 -1.701470 2 Cl s
98 -1.701439 4 Cl s 15 1.150695 1 C px
52 0.561237 2 Cl px 17 0.491621 1 C pz
100 0.476848 4 Cl py 101 0.411580 4 Cl pz
53 0.327168 2 Cl py 49 -0.318181 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.284319D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.376408 1 C pz 51 1.329125 2 Cl s
98 -1.330207 4 Cl s 15 -0.635034 1 C px
99 -0.598833 4 Cl px 52 0.551407 2 Cl px
54 0.399182 2 Cl pz 100 0.360137 4 Cl py
53 -0.335696 2 Cl py 95 0.333559 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.270686D-02
MO Center= 7.0D-02, -2.0D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.470907 1 C s 51 -4.640533 2 Cl s
98 -4.640346 4 Cl s 15 3.466761 1 C px
17 1.904868 1 C pz 54 -1.546925 2 Cl pz
10 -1.496164 1 C s 99 -1.314844 4 Cl px
16 -1.282402 1 C py 101 0.707036 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.796443D-02
MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.340943 2 Cl py 100 -1.298745 4 Cl py
99 -0.645881 4 Cl px 49 -0.569300 2 Cl py
52 0.563368 2 Cl px 96 0.545302 4 Cl py
95 0.255298 4 Cl px 48 -0.208525 2 Cl px
101 0.123559 4 Cl pz 51 0.085816 2 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016538D-01
MO Center= -8.1D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.574709 2 Cl s 98 2.575123 4 Cl s
70 -2.065369 3 H s 14 -2.021188 1 C s
15 -2.028291 1 C px 10 -1.492308 1 C s
100 1.239598 4 Cl py 53 1.161120 2 Cl py
17 -0.770291 1 C pz 16 -0.700831 1 C py
Vector 31 Occ=0.000000D+00 E= 1.115043D-01
MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.085363 1 C py 14 1.927454 1 C s
51 -1.546976 2 Cl s 98 -1.544120 4 Cl s
53 1.181292 2 Cl py 100 0.971498 4 Cl py
70 0.875645 3 H s 99 0.774223 4 Cl px
10 0.706120 1 C s 97 0.684192 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.123131D-01
MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.260153 1 C pz 51 2.994337 2 Cl s
98 -2.997148 4 Cl s 15 -1.504860 1 C px
54 -1.299279 2 Cl pz 99 1.190059 4 Cl px
97 0.888075 4 Cl pz 16 0.772794 1 C py
48 -0.636616 2 Cl px 13 0.632645 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.380287D-01
MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.315757 1 C pz 51 2.434463 2 Cl s
98 -2.431482 4 Cl s 99 1.814222 4 Cl px
15 -1.532113 1 C px 52 -1.529253 2 Cl px
54 -1.220028 2 Cl pz 13 -0.937091 1 C pz
48 0.848728 2 Cl px 16 0.788315 1 C py
Vector 34 Occ=0.000000D+00 E= 1.439854D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.710464 3 H s 14 -4.312928 1 C s
16 -4.242746 1 C py 15 3.522268 1 C px
51 -2.864235 2 Cl s 98 -2.865520 4 Cl s
17 2.634812 1 C pz 10 1.333048 1 C s
35 1.147659 2 Cl s 82 1.147930 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.575609D-01
MO Center= -4.4D-02, -2.4D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.738944 1 C s 51 -11.472911 2 Cl s
98 -11.473159 4 Cl s 101 4.029475 4 Cl pz
52 3.049843 2 Cl px 15 2.702779 1 C px
35 2.638918 2 Cl s 82 2.639007 4 Cl s
70 -2.265677 3 H s 54 -2.186999 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.917327D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.516556 2 Cl s 98 -13.518818 4 Cl s
17 7.681373 1 C pz 101 4.216607 4 Cl pz
52 -3.778436 2 Cl px 15 -3.545378 1 C px
35 -3.395661 2 Cl s 82 3.396050 4 Cl s
16 1.822660 1 C py 54 1.570313 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.957109D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.749279 3 H s 16 -3.464812 1 C py
70 2.877742 3 H s 10 -2.837510 1 C s
15 2.283585 1 C px 17 1.874828 1 C pz
51 -1.842794 2 Cl s 98 -1.835777 4 Cl s
14 -1.735145 1 C s 12 -0.972048 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784207D-01
MO Center= 4.6D-02, -9.2D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.100682 1 C s 10 3.258586 1 C s
69 -2.113050 3 H s 51 -1.878496 2 Cl s
98 -1.878720 4 Cl s 35 1.812746 2 Cl s
82 1.813144 4 Cl s 6 -1.388660 1 C s
101 1.239141 4 Cl pz 52 1.096230 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.983725D-01
MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.851372 2 Cl s 82 -1.850994 4 Cl s
97 1.271960 4 Cl pz 101 -1.272249 4 Cl pz
54 -1.140599 2 Cl pz 48 -0.938542 2 Cl px
51 -0.899923 2 Cl s 98 0.899523 4 Cl s
50 0.856390 2 Cl pz 52 0.727679 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.126322D-01
MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.617573 2 Cl py 35 0.603114 2 Cl s
82 -0.602571 4 Cl s 97 0.558203 4 Cl pz
112 -0.541452 4 Cl dyz 54 -0.503494 2 Cl pz
101 -0.497359 4 Cl pz 62 0.488517 2 Cl dxy
53 -0.467542 2 Cl py 28 0.462255 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.144559D-01
MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.833812 1 C s 14 -6.536363 1 C s
6 -3.762614 1 C s 24 -2.117817 1 C dxx
27 -1.959153 1 C dyy 70 1.959830 3 H s
29 -1.933655 1 C dzz 97 1.517570 4 Cl pz
11 1.298358 1 C px 51 1.297044 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.474365D-01
MO Center= -1.2D-01, 1.1D-01, -8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.270744 3 H s 69 -2.199055 3 H s
16 2.177148 1 C py 35 -2.072632 2 Cl s
82 -2.072408 4 Cl s 15 -1.733493 1 C px
51 1.645294 2 Cl s 98 1.645401 4 Cl s
17 -1.317577 1 C pz 100 -1.152441 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.533147D-01
MO Center= 6.3D-02, -8.7D-03, 3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.166840 1 C s 97 1.515179 4 Cl pz
48 1.214827 2 Cl px 51 -1.076727 2 Cl s
98 -1.076654 4 Cl s 15 1.062652 1 C px
35 -1.000921 2 Cl s 82 -1.000933 4 Cl s
70 0.972809 3 H s 49 -0.734889 2 Cl py
Vector 44 Occ=0.000000D+00 E= 4.565124D-01
MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.701271 2 Cl s 82 1.701044 4 Cl s
51 -1.613431 2 Cl s 98 -1.613557 4 Cl s
14 1.425417 1 C s 95 1.271479 4 Cl px
15 1.001815 1 C px 49 1.003154 2 Cl py
50 0.846937 2 Cl pz 54 -0.844895 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.606391D-01
MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.420680 2 Cl s 98 -2.424033 4 Cl s
13 1.543741 1 C pz 50 1.442136 2 Cl pz
97 1.331214 4 Cl pz 17 1.023797 1 C pz
11 -0.712890 1 C px 95 -0.654294 4 Cl px
48 -0.625001 2 Cl px 99 0.612603 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.633584D-01
MO Center= 6.4D-02, -7.3D-02, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.099932 1 C s 70 -2.838807 3 H s
51 -2.279099 2 Cl s 69 -2.275750 3 H s
98 -2.276110 4 Cl s 16 1.499861 1 C py
35 1.081874 2 Cl s 82 1.081036 4 Cl s
95 0.724748 4 Cl px 48 0.694900 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.748121D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.646958 1 C pz 48 -1.558769 2 Cl px
97 1.373567 4 Cl pz 49 1.115855 2 Cl py
95 1.066558 4 Cl px 99 -0.874020 4 Cl px
96 -0.862736 4 Cl py 11 -0.760273 1 C px
52 0.729291 2 Cl px 100 0.693596 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.853503D-01
MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.102567 2 Cl px 95 -0.996081 4 Cl px
96 -0.889876 4 Cl py 49 0.835193 2 Cl py
99 0.739441 4 Cl px 52 -0.657715 2 Cl px
53 -0.630913 2 Cl py 65 -0.586200 2 Cl dyz
100 0.588719 4 Cl py 13 -0.444571 1 C pz
Vector 49 Occ=0.000000D+00 E= 5.089199D-01
MO Center= -3.2D-01, 8.3D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.869297 2 Cl s 98 -3.868849 4 Cl s
10 3.833790 1 C s 14 3.360615 1 C s
70 2.148134 3 H s 35 2.113576 2 Cl s
82 2.112948 4 Cl s 15 2.073986 1 C px
6 -1.451173 1 C s 17 1.216156 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.156128D-01
MO Center= -2.7D-01, -6.9D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.126809 1 C py 12 -0.833780 1 C py
51 0.781352 2 Cl s 98 0.781811 4 Cl s
11 -0.635300 1 C px 70 -0.555785 3 H s
69 -0.508474 3 H s 68 0.502863 3 H s
14 -0.495827 1 C s 7 0.433574 1 C px
Vector 51 Occ=0.000000D+00 E= 5.310434D-01
MO Center= 7.0D-02, 2.4D-02, 2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.395273 2 Cl s 98 -5.396283 4 Cl s
35 -2.922154 2 Cl s 82 2.922408 4 Cl s
17 2.369113 1 C pz 101 1.457102 4 Cl pz
13 1.316640 1 C pz 52 -1.212657 2 Cl px
34 1.205542 2 Cl s 81 -1.205666 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.387412D-01
MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.361123 2 Cl s 98 -1.361109 4 Cl s
49 0.973924 2 Cl py 96 -0.900047 4 Cl py
65 0.783409 2 Cl dyz 35 -0.740346 2 Cl s
82 0.740195 4 Cl s 17 0.607232 1 C pz
52 -0.542350 2 Cl px 100 0.521871 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.573682D-01
MO Center= -1.2D+00, 6.8D-01, -7.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.165495 1 C s 14 -6.323589 1 C s
69 -4.351634 3 H s 35 -3.276800 2 Cl s
51 3.263030 2 Cl s 82 -3.276375 4 Cl s
98 3.263274 4 Cl s 6 -2.425623 1 C s
11 -1.858419 1 C px 12 1.732130 1 C py
Vector 54 Occ=0.000000D+00 E= 5.743751D-01
MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.644900 1 C s 69 -1.746718 3 H s
10 1.610573 1 C s 35 1.562874 2 Cl s
82 1.562870 4 Cl s 12 1.434863 1 C py
51 -1.403368 2 Cl s 98 -1.403181 4 Cl s
52 0.691780 2 Cl px 34 -0.596596 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.343293D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.140012 1 C s 35 8.897844 2 Cl s
82 8.896025 4 Cl s 10 -6.913514 1 C s
51 -5.843720 2 Cl s 98 -5.842344 4 Cl s
34 -3.014195 2 Cl s 81 -3.013542 4 Cl s
6 2.312673 1 C s 11 -1.978940 1 C px
Vector 56 Occ=0.000000D+00 E= 6.450228D-01
MO Center= -1.7D-02, 2.0D-03, -7.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.036190 2 Cl s 82 -9.039081 4 Cl s
51 -6.646028 2 Cl s 98 6.648046 4 Cl s
17 -3.432099 1 C pz 34 -3.178154 2 Cl s
81 3.179122 4 Cl s 101 -2.214365 4 Cl pz
13 2.177920 1 C pz 61 -1.885936 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.193902D-01
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.640281 2 Cl s 82 -3.640297 4 Cl s
51 -3.096771 2 Cl s 98 3.096887 4 Cl s
17 -2.226805 1 C pz 13 2.003594 1 C pz
52 1.153896 2 Cl px 95 1.119829 4 Cl px
34 -1.073438 2 Cl s 81 1.073439 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.924029D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.274282 1 C py 68 -1.987509 3 H s
70 1.487420 3 H s 10 1.435031 1 C s
16 -1.428835 1 C py 35 1.070426 2 Cl s
82 1.070933 4 Cl s 14 -1.030738 1 C s
112 0.971245 4 Cl dyz 13 -0.885786 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.275165D-01
MO Center= -6.6D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.889434 2 Cl s 82 1.887737 4 Cl s
14 1.803100 1 C s 6 -1.707459 1 C s
68 1.511896 3 H s 10 1.355643 1 C s
11 1.184926 1 C px 27 -1.085700 1 C dyy
24 -0.941194 1 C dxx 12 -0.911867 1 C py
Vector 60 Occ=0.000000D+00 E= 8.851160D-01
MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.468102 2 Cl s 82 -4.467593 4 Cl s
34 -1.863373 2 Cl s 81 1.863252 4 Cl s
51 -1.597026 2 Cl s 98 1.596956 4 Cl s
111 1.419925 4 Cl dyy 64 -1.308671 2 Cl dyy
97 1.302553 4 Cl pz 108 1.303645 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.313988D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.955101 1 C s 35 -4.720408 2 Cl s
82 -4.719908 4 Cl s 11 2.670128 1 C px
14 -2.093518 1 C s 34 1.440949 2 Cl s
81 1.440796 4 Cl s 51 1.372338 2 Cl s
98 1.372101 4 Cl s 13 1.272726 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.536758D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.945460 2 Cl s 82 -3.947538 4 Cl s
13 1.979222 1 C pz 34 -1.306235 2 Cl s
81 1.306879 4 Cl s 51 -1.220458 2 Cl s
98 1.221022 4 Cl s 48 -1.056454 2 Cl px
64 -1.036713 2 Cl dyy 28 -0.972155 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062630D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.521622 1 C s 35 -4.060518 2 Cl s
82 -4.061247 4 Cl s 14 -3.554362 1 C s
25 -2.082526 1 C dxy 68 -1.903923 3 H s
6 -1.437367 1 C s 34 1.319087 2 Cl s
81 1.319304 4 Cl s 24 -1.175827 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.159864D+00
MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.035531 1 C s 35 -4.776194 2 Cl s
82 -4.774650 4 Cl s 14 -3.945330 1 C s
27 -2.863582 1 C dyy 6 -2.207311 1 C s
11 1.935538 1 C px 51 1.895004 2 Cl s
98 1.894590 4 Cl s 12 -1.361100 1 C py
Vector 65 Occ=0.000000D+00 E= 1.200192D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.135784 2 Cl s 82 -5.137506 4 Cl s
13 4.241130 1 C pz 11 -1.957642 1 C px
26 1.684675 1 C dxz 97 1.634393 4 Cl pz
48 -1.400315 2 Cl px 34 -1.338117 2 Cl s
81 1.338492 4 Cl s 51 -1.068584 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.248263D+00
MO Center= -3.8D-01, 9.2D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.013446 1 C s 26 -2.523134 1 C dxz
24 -2.075168 1 C dxx 35 -2.072519 2 Cl s
82 -2.071267 4 Cl s 68 2.060603 3 H s
6 -1.840199 1 C s 27 -1.835672 1 C dyy
69 -1.562859 3 H s 28 1.358752 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334839D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.005505 1 C dyz 26 -1.801414 1 C dxz
29 -1.790156 1 C dzz 25 -1.746817 1 C dxy
76 -1.281581 3 H pz 24 1.214369 1 C dxx
63 1.134604 2 Cl dxz 113 1.120715 4 Cl dzz
94 -1.030507 4 Cl pz 13 -0.883605 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403729D+00
MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.374919 1 C s 68 4.239604 3 H s
6 -4.197401 1 C s 29 -3.582855 1 C dzz
24 -3.372915 1 C dxx 27 -3.266103 1 C dyy
25 2.107453 1 C dxy 75 -1.935484 3 H py
69 1.843174 3 H s 35 1.656380 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.482901D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.261649 1 C s 68 -2.838844 3 H s
29 -2.787220 1 C dzz 14 -2.646327 1 C s
69 -2.588929 3 H s 24 -2.048837 1 C dxx
27 -1.654767 1 C dyy 11 -1.495482 1 C px
12 1.462326 1 C py 26 1.380495 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.756480D+00
MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.469360 2 Cl s 82 -11.468838 4 Cl s
51 -5.086336 2 Cl s 98 5.086375 4 Cl s
61 -3.590960 2 Cl dxx 64 -3.579723 2 Cl dyy
113 3.580278 4 Cl dzz 108 3.549689 4 Cl dxx
111 3.567392 4 Cl dyy 66 -3.527267 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776380D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.164985 2 Cl s 82 11.166101 4 Cl s
14 7.113693 1 C s 10 -5.664791 1 C s
51 -4.414653 2 Cl s 98 -4.415318 4 Cl s
113 -3.662084 4 Cl dzz 61 -3.561254 2 Cl dxx
66 -3.549633 2 Cl dzz 64 -3.440098 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250137D+00
MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.301203 2 Cl py 93 -1.262731 4 Cl py
43 1.228565 2 Cl py 90 1.189300 4 Cl py
49 0.720481 2 Cl py 96 0.712189 4 Cl py
92 -0.630983 4 Cl px 14 -0.600651 1 C s
89 0.598543 4 Cl px 45 -0.555837 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267836D+00
MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.417199 4 Cl px 89 1.319943 4 Cl px
47 1.013182 2 Cl pz 95 0.911496 4 Cl px
44 -0.899481 2 Cl pz 42 -0.845067 2 Cl px
45 0.846680 2 Cl px 46 0.682888 2 Cl py
48 -0.643761 2 Cl px 43 -0.604838 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304380D+00
MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426346 4 Cl py 90 -1.279724 4 Cl py
46 -1.113178 2 Cl py 43 1.037057 2 Cl py
47 0.993431 2 Cl pz 44 -0.836187 2 Cl pz
96 -0.820624 4 Cl py 49 0.673691 2 Cl py
50 -0.541919 2 Cl pz 84 0.499020 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.319514D+00
MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.229830 4 Cl px 89 -1.114453 4 Cl px
47 1.080941 2 Cl pz 44 -1.025620 2 Cl pz
68 0.870084 3 H s 45 0.769372 2 Cl px
95 -0.688416 4 Cl px 50 -0.666669 2 Cl pz
42 -0.641032 2 Cl px 93 -0.625993 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365701D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.228816 4 Cl pz 45 -1.036301 2 Cl px
91 -1.025450 4 Cl pz 42 0.872563 2 Cl px
97 -0.621492 4 Cl pz 46 0.607635 2 Cl py
57 -0.606341 2 Cl dxz 13 0.580618 1 C pz
43 -0.515724 2 Cl py 48 0.496005 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377651D+00
MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.770031 1 C s 68 1.304041 3 H s
103 0.906333 4 Cl dxy 45 0.731442 2 Cl px
94 0.678257 4 Cl pz 56 0.660307 2 Cl dxy
42 -0.613659 2 Cl px 69 -0.593975 3 H s
109 -0.586693 4 Cl dxy 91 -0.572036 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391844D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.904526 2 Cl dyz 105 -0.616013 4 Cl dyy
65 -0.609145 2 Cl dyz 103 0.594699 4 Cl dxy
102 0.537827 4 Cl dxx 68 0.483014 3 H s
111 0.439711 4 Cl dyy 58 -0.429069 2 Cl dyy
57 0.424677 2 Cl dxz 109 -0.391875 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.396316D+00
MO Center= 7.4D-02, -3.5D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.155179 2 Cl dyz 103 -0.953476 4 Cl dxy
65 -0.733898 2 Cl dyz 109 0.620403 4 Cl dxy
105 0.428898 4 Cl dyy 46 0.403939 2 Cl py
102 -0.399527 4 Cl dxx 93 -0.396870 4 Cl py
56 0.392194 2 Cl dxy 57 0.384636 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408721D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.842656 4 Cl pz 51 0.831333 2 Cl s
98 -0.831252 4 Cl s 17 0.723141 1 C pz
103 -0.697135 4 Cl dxy 47 -0.671483 2 Cl pz
57 -0.601832 2 Cl dxz 91 0.597957 4 Cl pz
45 0.551016 2 Cl px 56 0.550671 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.457138D+00
MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.372070 1 C s 68 -0.989187 3 H s
35 -0.912381 2 Cl s 82 -0.912251 4 Cl s
57 -0.881644 2 Cl dxz 94 -0.874867 4 Cl pz
70 0.730818 3 H s 45 -0.679505 2 Cl px
103 0.680348 4 Cl dxy 91 0.660636 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490287D+00
MO Center= 1.1D-01, -6.8D-02, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149481 4 Cl dyz 112 -1.037353 4 Cl dyz
56 -0.879842 2 Cl dxy 62 0.767309 2 Cl dxy
28 -0.719659 1 C dyz 104 0.615087 4 Cl dxz
110 -0.504856 4 Cl dxz 59 0.476043 2 Cl dyz
55 -0.468943 2 Cl dxx 61 0.458745 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.527938D+00
MO Center= 9.8D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.985628 4 Cl dyz 104 0.918680 4 Cl dxz
110 -0.863327 4 Cl dxz 112 -0.847296 4 Cl dyz
59 -0.794460 2 Cl dyz 65 0.680890 2 Cl dyz
12 -0.576530 1 C py 55 0.559211 2 Cl dxx
10 -0.549508 1 C s 61 -0.526265 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544858D+00
MO Center= 6.4D-02, -3.7D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.772222 3 H s 10 1.687194 1 C s
35 -1.673782 2 Cl s 82 -1.674340 4 Cl s
66 0.907909 2 Cl dzz 56 -0.793682 2 Cl dxy
6 -0.732545 1 C s 108 0.712151 4 Cl dxx
62 0.684972 2 Cl dxy 69 -0.685773 3 H s
Vector 85 Occ=0.000000D+00 E= 2.571573D+00
MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.032423 4 Cl dxz 110 -0.864453 4 Cl dxz
35 -0.705916 2 Cl s 82 0.705686 4 Cl s
63 0.696922 2 Cl dxz 60 0.681236 2 Cl dzz
57 -0.677024 2 Cl dxz 106 -0.659313 4 Cl dyz
112 0.622463 4 Cl dyz 64 0.555695 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.718331D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.689774 1 C s 68 -1.258647 3 H s
14 -1.167258 1 C s 12 1.022266 1 C py
8 -0.976787 1 C py 7 -0.925116 1 C px
4 0.862533 1 C py 35 -0.735596 2 Cl s
82 -0.730733 4 Cl s 16 -0.715604 1 C py
Vector 87 Occ=0.000000D+00 E= 2.734416D+00
MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.767566 2 Cl s 82 -4.769128 4 Cl s
13 2.373489 1 C pz 111 1.280911 4 Cl dyy
34 -1.219291 2 Cl s 81 1.219764 4 Cl s
108 1.211250 4 Cl dxx 94 1.159174 4 Cl pz
11 -1.095300 1 C px 64 -1.078916 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.759077D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.107002 3 H s 35 -2.761428 2 Cl s
82 -2.759879 4 Cl s 10 2.227883 1 C s
11 1.698909 1 C px 12 -1.237110 1 C py
6 -1.142315 1 C s 13 1.077774 1 C pz
67 -1.030650 3 H s 63 0.940125 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.993605D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.611222 2 Cl s 82 -2.611646 4 Cl s
10 2.561583 1 C s 68 -2.503216 3 H s
94 1.997588 4 Cl pz 29 1.856251 1 C dzz
45 1.560676 2 Cl px 6 1.413863 1 C s
14 -1.301984 1 C s 91 -1.028322 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.187181D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.831877 1 C s 68 -2.665240 3 H s
35 -1.660786 2 Cl s 82 -1.660852 4 Cl s
14 -1.648468 1 C s 25 -1.565200 1 C dxy
19 1.281227 1 C dxy 26 0.908731 1 C dxz
28 -0.864345 1 C dyz 7 -0.746063 1 C px
Vector 91 Occ=0.000000D+00 E= 3.254391D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.455215 3 H s 6 -1.205038 1 C s
27 -1.179426 1 C dyy 11 1.087948 1 C px
29 -0.878605 1 C dzz 25 0.808708 1 C dxy
20 -0.796346 1 C dxz 35 -0.756552 2 Cl s
82 -0.756814 4 Cl s 18 -0.750529 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.257164D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.610035 1 C pz 94 1.338459 4 Cl pz
28 -1.153819 1 C dyz 45 -1.062004 2 Cl px
22 1.024226 1 C dyz 25 0.934675 1 C dxy
113 -0.929774 4 Cl dzz 5 -0.918741 1 C pz
29 0.915514 1 C dzz 26 0.852726 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.287430D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.335449 1 C dxz 9 1.158285 1 C pz
35 1.151544 2 Cl s 82 -1.151496 4 Cl s
22 -1.108519 1 C dyz 13 1.076521 1 C pz
94 1.006241 4 Cl pz 20 -0.930838 1 C dxz
45 -0.781275 2 Cl px 24 -0.749449 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.441920D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.765949 3 H s 10 2.681941 1 C s
6 -2.598407 1 C s 27 -1.916079 1 C dyy
24 -1.629084 1 C dxx 26 -1.614523 1 C dxz
8 -1.582567 1 C py 28 1.326423 1 C dyz
35 -1.275749 2 Cl s 82 -1.276769 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.461955D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.521178 2 Cl s 82 -1.521233 4 Cl s
113 0.932357 4 Cl dzz 9 -0.918726 1 C pz
20 -0.915910 1 C dxz 34 0.904751 2 Cl s
81 -0.905781 4 Cl s 23 -0.765387 1 C dzz
61 -0.768019 2 Cl dxx 51 -0.760143 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.466972D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.725104 1 C px 68 1.565253 3 H s
8 -1.415779 1 C py 94 1.186079 4 Cl pz
9 1.132176 1 C pz 113 -1.117534 4 Cl dzz
69 1.085985 3 H s 45 0.862443 2 Cl px
75 -0.856903 3 H py 3 -0.795656 1 C px
Vector 97 Occ=0.000000D+00 E= 3.918093D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.850494 3 H px 72 0.815012 3 H py
74 -0.697722 3 H px 75 -0.674222 3 H py
14 0.621573 1 C s 10 0.537415 1 C s
24 -0.400038 1 C dxx 51 -0.358994 2 Cl s
98 -0.359096 4 Cl s 11 0.356384 1 C px
Vector 98 Occ=0.000000D+00 E= 3.985114D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.152137 1 C pz 34 -1.107353 2 Cl s
81 1.107717 4 Cl s 73 1.075319 3 H pz
76 -1.053815 3 H pz 28 0.642103 1 C dyz
11 -0.531893 1 C px 22 -0.512977 1 C dyz
71 -0.496536 3 H px 74 0.486599 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484624D+00
MO Center= 1.6D-02, 2.3D-02, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.364346 2 Cl s 82 7.363861 4 Cl s
34 4.708250 2 Cl s 81 4.707788 4 Cl s
14 3.664106 1 C s 113 -3.079439 4 Cl dzz
61 -2.988693 2 Cl dxx 66 -2.984468 2 Cl dzz
108 -2.896743 4 Cl dxx 64 -2.877913 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.570339D+00
MO Center= 1.0D-01, -4.1D-02, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.221066 2 Cl s 82 -8.221621 4 Cl s
34 4.715479 2 Cl s 81 -4.715655 4 Cl s
108 3.105421 4 Cl dxx 111 3.112952 4 Cl dyy
64 -3.086104 2 Cl dyy 66 -3.038809 2 Cl dzz
61 -2.973271 2 Cl dxx 51 -2.868477 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.697057D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.571021 2 Cl s 82 2.571653 4 Cl s
10 -1.907210 1 C s 34 1.656546 2 Cl s
81 1.656810 4 Cl s 69 1.180773 3 H s
111 -0.993397 4 Cl dyy 64 -0.966443 2 Cl dyy
108 -0.967049 4 Cl dxx 19 -0.931139 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.576831D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677419 1 C s 10 6.600063 1 C s
18 -3.213581 1 C dxx 21 -3.208023 1 C dyy
23 -3.218356 1 C dzz 24 -2.501517 1 C dxx
27 -2.503543 1 C dyy 29 -2.509105 1 C dzz
2 -1.857624 1 C s 14 -1.633194 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433674D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.406314 2 Cl s 81 3.406489 4 Cl s
35 3.348040 2 Cl s 82 3.348318 4 Cl s
32 -2.229331 2 Cl s 79 -2.229458 4 Cl s
55 -1.805155 2 Cl dxx 58 -1.804512 2 Cl dyy
60 -1.803714 2 Cl dzz 102 -1.803219 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437022D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.532705 2 Cl s 82 -3.532583 4 Cl s
34 3.395114 2 Cl s 81 -3.394915 4 Cl s
32 -2.231052 2 Cl s 79 2.230926 4 Cl s
55 -1.823842 2 Cl dxx 58 -1.818823 2 Cl dyy
60 -1.820442 2 Cl dzz 107 1.827354 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588949D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.250766 2 Cl py 37 2.227446 2 Cl py
87 2.222271 4 Cl py 84 2.199241 4 Cl py
43 -1.579070 2 Cl py 90 -1.558982 4 Cl py
86 0.977327 4 Cl px 83 0.967226 4 Cl px
39 0.922257 2 Cl px 36 0.912715 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591571D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.322877 4 Cl px 83 2.299265 4 Cl px
89 -1.632363 4 Cl px 39 -1.533629 2 Cl px
41 -1.529510 2 Cl pz 36 -1.518128 2 Cl px
38 -1.513864 2 Cl pz 40 -1.110531 2 Cl py
37 -1.099314 2 Cl py 42 1.077994 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599346D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.332984 4 Cl py 84 2.311067 4 Cl py
40 -1.946804 2 Cl py 37 -1.928460 2 Cl py
90 -1.651139 4 Cl py 41 1.468331 2 Cl pz
38 1.454554 2 Cl pz 43 1.376200 2 Cl py
44 -1.041061 2 Cl pz 93 0.889105 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610898D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.240297 4 Cl px 83 2.221664 4 Cl px
41 1.935814 2 Cl pz 38 1.919574 2 Cl pz
89 -1.600272 4 Cl px 39 1.394369 2 Cl px
36 1.382934 2 Cl px 44 -1.379894 2 Cl pz
42 -0.999458 2 Cl px 87 -0.977906 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678371D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477736 4 Cl pz 88 2.481734 4 Cl pz
36 -1.933015 2 Cl px 39 -1.936071 2 Cl px
91 -1.888665 4 Cl pz 42 1.473563 2 Cl px
94 1.322616 4 Cl pz 38 1.226485 2 Cl pz
41 1.228485 2 Cl pz 45 -1.028057 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750466D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536662 4 Cl pz 88 2.525756 4 Cl pz
91 -2.009571 4 Cl pz 36 1.854320 2 Cl px
39 1.846259 2 Cl px 38 -1.555039 2 Cl pz
41 -1.548504 2 Cl pz 94 1.556019 4 Cl pz
42 -1.470795 2 Cl px 44 1.229062 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397765D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.711745 1 C s 6 5.342868 1 C s
2 -4.387407 1 C s 29 -2.779189 1 C dzz
24 -2.709603 1 C dxx 27 -2.665572 1 C dyy
18 -2.635498 1 C dxx 23 -2.642313 1 C dzz
21 -2.628339 1 C dyy 1 2.513854 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213417D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398914 2 Cl s 78 1.399007 4 Cl s
32 -1.246605 2 Cl s 79 -1.246688 4 Cl s
30 -1.099741 2 Cl s 77 -1.099814 4 Cl s
34 0.775642 2 Cl s 35 0.772437 2 Cl s
81 0.775688 4 Cl s 82 0.772509 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213694D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399230 2 Cl s 78 -1.399137 4 Cl s
32 -1.247933 2 Cl s 79 1.247851 4 Cl s
30 -1.099861 2 Cl s 77 1.099788 4 Cl s
35 0.806950 2 Cl s 82 -0.806913 4 Cl s
34 0.771465 2 Cl s 81 -0.771412 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027029D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653826 4 Cl s 77 0.411356 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027029D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653826 2 Cl s 30 0.411356 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065837D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566510 1 C s 2 0.453002 1 C s
10 0.050862 1 C s 6 0.031149 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844837D+00
MO Center= -2.7D-01, 1.5D-01, 9.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.566153 4 Cl s 79 0.458068 4 Cl s
78 -0.301065 4 Cl s 33 -0.242367 2 Cl s
32 -0.196074 2 Cl s 31 0.128873 2 Cl s
77 -0.112122 4 Cl s 30 0.047995 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844826D+00
MO Center= 5.5D-01, -2.7D-01, -8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.566132 2 Cl s 32 0.458075 2 Cl s
31 -0.301066 2 Cl s 80 0.242318 4 Cl s
79 0.196089 4 Cl s 78 -0.128875 4 Cl s
30 -0.112122 2 Cl s 77 -0.047995 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570292D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.232503 4 Cl pz 88 0.334109 4 Cl pz
36 -0.080606 2 Cl px 38 0.058202 2 Cl pz
83 0.050415 4 Cl px 91 0.046050 4 Cl pz
37 0.039161 2 Cl py
Vector 7 Occ=1.000000D+00 E=-7.570284D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.930037 2 Cl px 38 -0.672704 2 Cl pz
37 -0.451791 2 Cl py 39 0.252118 2 Cl px
41 -0.182360 2 Cl pz 40 -0.122471 2 Cl py
85 0.106820 4 Cl pz 42 0.034821 2 Cl px
88 0.028968 4 Cl pz 44 -0.025119 2 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.563021D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.063456 4 Cl px 84 -0.633421 4 Cl py
86 0.288143 4 Cl px 87 -0.171626 4 Cl py
85 -0.043203 4 Cl pz 89 0.038288 4 Cl px
38 -0.030709 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.563014D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.035294 2 Cl pz 36 0.565525 2 Cl px
37 -0.377328 2 Cl py 41 0.280514 2 Cl pz
39 0.153228 2 Cl px 40 -0.102237 2 Cl py
44 0.037256 2 Cl pz 83 0.031518 4 Cl px
Vector 10 Occ=1.000000D+00 E=-7.561792D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.061461 4 Cl py 83 0.631117 4 Cl px
87 0.287576 4 Cl py 86 0.170985 4 Cl px
37 -0.083444 2 Cl py 36 -0.044802 2 Cl px
90 0.038584 4 Cl py 85 -0.026494 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561785D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.086093 2 Cl py 36 0.583220 2 Cl px
40 0.294249 2 Cl py 39 0.158009 2 Cl px
84 0.081539 4 Cl py 38 0.077221 2 Cl pz
83 0.048482 4 Cl px 43 0.039428 2 Cl py
Vector 12 Occ=1.000000D+00 E=-1.016188D+00
MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405361 2 Cl s 81 0.405462 4 Cl s
6 0.247565 1 C s 33 -0.236643 2 Cl s
80 -0.236703 4 Cl s 35 0.138131 2 Cl s
82 0.138171 4 Cl s 32 -0.122055 2 Cl s
79 -0.122085 4 Cl s 2 -0.093085 1 C s
Vector 13 Occ=1.000000D+00 E=-9.446466D-01
MO Center= 3.6D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482466 2 Cl s 81 -0.482376 4 Cl s
33 -0.280546 2 Cl s 80 0.280493 4 Cl s
35 0.180761 2 Cl s 82 -0.180727 4 Cl s
32 -0.144677 2 Cl s 79 0.144649 4 Cl s
9 -0.087364 1 C pz 51 0.080371 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.061110D-01
MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406132 1 C s 34 -0.255521 2 Cl s
81 -0.255528 4 Cl s 68 0.155514 3 H s
35 -0.151871 2 Cl s 82 -0.151872 4 Cl s
33 0.148745 2 Cl s 80 0.148747 4 Cl s
94 -0.135973 4 Cl pz 2 -0.129585 1 C s
Vector 15 Occ=1.000000D+00 E=-5.548431D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235601 2 Cl pz 94 -0.212547 4 Cl pz
68 -0.197313 3 H s 7 0.172688 1 C px
38 -0.151427 2 Cl pz 85 0.136426 4 Cl pz
8 -0.133957 1 C py 67 -0.125108 3 H s
3 0.115768 1 C px 9 0.111586 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.231700D-01
MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318565 4 Cl pz 45 0.293950 2 Cl px
9 0.211524 1 C pz 85 0.204538 4 Cl pz
36 -0.186997 2 Cl px 91 -0.151508 4 Cl pz
35 0.139026 2 Cl s 82 -0.138993 4 Cl s
42 0.138045 2 Cl px 97 -0.132208 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.546186D-01
MO Center= -6.6D-03, -2.2D-02, 2.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294096 2 Cl py 93 0.268550 4 Cl py
92 0.232646 4 Cl px 45 0.182841 2 Cl px
37 -0.177675 2 Cl py 49 0.161973 2 Cl py
84 -0.162636 4 Cl py 96 0.148652 4 Cl py
83 -0.142958 4 Cl px 43 0.131417 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.029760D-01
MO Center= 1.6D-02, 3.6D-03, 7.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.279967 4 Cl px 93 -0.230464 4 Cl py
45 0.229262 2 Cl px 47 0.223982 2 Cl pz
46 -0.204203 2 Cl py 95 0.182598 4 Cl px
83 -0.172769 4 Cl px 50 0.156068 2 Cl pz
96 -0.149369 4 Cl py 36 -0.143008 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.977540D-01
MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408240 4 Cl py 46 -0.368782 2 Cl py
96 0.261507 4 Cl py 84 -0.248363 4 Cl py
49 -0.236700 2 Cl py 37 0.223631 2 Cl py
90 0.187782 4 Cl py 43 -0.168954 2 Cl py
47 0.145682 2 Cl pz 45 -0.103513 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.907166D-01
MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401775 4 Cl px 47 0.372399 2 Cl pz
95 -0.265891 4 Cl px 50 0.242606 2 Cl pz
83 0.241225 4 Cl px 38 -0.227539 2 Cl pz
89 -0.182642 4 Cl px 44 0.173230 2 Cl pz
45 0.173209 2 Cl px 94 0.122817 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.309205D-02
MO Center= -5.3D-01, -2.5D-03, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389381 1 C py 16 0.374118 1 C py
11 0.270768 1 C px 8 0.264953 1 C py
10 -0.243022 1 C s 15 0.238476 1 C px
96 -0.188904 4 Cl py 49 -0.187680 2 Cl py
4 0.177084 1 C py 7 0.175304 1 C px
Vector 22 Occ=0.000000D+00 E= 5.963380D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.380846 3 H s 14 -1.487456 1 C s
15 0.867306 1 C px 16 -0.840021 1 C py
17 0.600115 1 C pz 51 -0.534550 2 Cl s
98 -0.534888 4 Cl s 10 -0.352475 1 C s
54 -0.233545 2 Cl pz 97 -0.196641 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.525413D-02
MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.324299 1 C s 51 -3.512341 2 Cl s
98 -3.512751 4 Cl s 101 1.752958 4 Cl pz
15 1.742091 1 C px 52 1.239466 2 Cl px
54 -1.141170 2 Cl pz 17 0.955033 1 C pz
16 -0.634175 1 C py 53 -0.520490 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.744834D-02
MO Center= 8.4D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.102145 2 Cl s 98 -4.102278 4 Cl s
17 3.002625 1 C pz 101 2.007168 4 Cl pz
52 -1.642246 2 Cl px 15 -1.386400 1 C px
54 0.993036 2 Cl pz 16 0.713035 1 C py
53 0.645111 2 Cl py 35 -0.345617 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.883891D-02
MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.163306 1 C s 10 -2.142676 1 C s
70 -2.148916 3 H s 51 -0.942263 2 Cl s
98 -0.941759 4 Cl s 52 0.584002 2 Cl px
53 -0.548433 2 Cl py 101 0.550020 4 Cl pz
97 -0.458436 4 Cl pz 100 -0.450708 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.504512D-02
MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.933187 1 C s 51 -1.127517 2 Cl s
98 -1.127571 4 Cl s 15 0.886609 1 C px
100 0.531742 4 Cl py 52 0.523350 2 Cl px
53 0.474013 2 Cl py 10 -0.461280 1 C s
17 0.425939 1 C pz 99 0.411255 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.457712D-02
MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.207305 1 C pz 51 1.061118 2 Cl s
98 -1.062074 4 Cl s 52 0.697001 2 Cl px
99 -0.627433 4 Cl px 15 -0.557063 1 C px
101 -0.475787 4 Cl pz 53 -0.416430 2 Cl py
100 0.380704 4 Cl py 95 0.353167 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.252351D-02
MO Center= -1.8D-02, -6.8D-02, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.364179 1 C s 51 -4.605907 2 Cl s
98 -4.605833 4 Cl s 15 3.011367 1 C px
17 1.680631 1 C pz 54 -1.467607 2 Cl pz
16 -1.223289 1 C py 10 -1.167708 1 C s
99 -1.126460 4 Cl px 101 0.691251 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.850689D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.331431 2 Cl py 100 -1.264898 4 Cl py
99 -0.686635 4 Cl px 52 0.557228 2 Cl px
49 -0.551439 2 Cl py 96 0.522949 4 Cl py
95 0.261989 4 Cl px 48 -0.206611 2 Cl px
51 0.170405 2 Cl s 98 -0.170284 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.070392D-01
MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.504696 2 Cl s 98 3.505015 4 Cl s
14 -2.973560 1 C s 15 -2.666217 1 C px
70 -2.648456 3 H s 10 -1.518786 1 C s
17 -1.199297 1 C pz 53 1.038278 2 Cl py
100 1.014267 4 Cl py 97 -0.686393 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.150698D-01
MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.190351 1 C s 10 1.381473 1 C s
15 -1.318002 1 C px 53 0.967550 2 Cl py
99 0.968956 4 Cl px 69 -0.955111 3 H s
16 -0.937215 1 C py 97 0.755419 4 Cl pz
54 0.742223 2 Cl pz 70 -0.688847 3 H s
Vector 32 Occ=0.000000D+00 E= 1.174430D-01
MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.978936 1 C pz 51 3.500014 2 Cl s
98 -3.501342 4 Cl s 15 -1.837018 1 C px
99 1.654580 4 Cl px 54 -1.573856 2 Cl pz
16 0.944543 1 C py 52 -0.853404 2 Cl px
100 -0.743071 4 Cl py 97 0.676327 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442759D-01
MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.704292 1 C s 70 -7.865408 3 H s
16 4.197715 1 C py 51 -2.773904 2 Cl s
98 -2.773492 4 Cl s 17 -1.784423 1 C pz
15 -1.704873 1 C px 53 -1.499669 2 Cl py
69 -1.425418 3 H s 101 1.395729 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.471365D-01
MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.518840 1 C pz 99 1.242326 4 Cl px
13 -1.115211 1 C pz 54 -0.986635 2 Cl pz
48 0.971695 2 Cl px 97 -0.942831 4 Cl pz
52 -0.861135 2 Cl px 15 -0.702365 1 C px
11 0.514993 1 C px 100 -0.470175 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.602009D-01
MO Center= -5.5D-02, -5.8D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.616749 1 C s 51 -11.351190 2 Cl s
98 -11.350865 4 Cl s 15 4.005053 1 C px
101 3.844843 4 Cl pz 52 2.905017 2 Cl px
35 2.734647 2 Cl s 82 2.734690 4 Cl s
54 -2.412282 2 Cl pz 17 2.382185 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.922446D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.747124 2 Cl s 98 -13.749063 4 Cl s
17 8.001967 1 C pz 101 4.291697 4 Cl pz
52 -3.920776 2 Cl px 15 -3.693974 1 C px
35 -3.490280 2 Cl s 82 3.490633 4 Cl s
16 1.899526 1 C py 53 1.547214 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.047389D-01
MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.761178 3 H s 16 -3.400652 1 C py
10 -3.119601 1 C s 70 2.394369 3 H s
15 2.174355 1 C px 51 -2.170196 2 Cl s
98 -2.168605 4 Cl s 17 1.811066 1 C pz
11 1.049807 1 C px 12 -0.985085 1 C py
Vector 38 Occ=0.000000D+00 E= 3.812645D-01
MO Center= 3.1D-02, -3.0D-02, 2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.416925 1 C s 10 3.288740 1 C s
69 -2.294486 3 H s 51 -1.896381 2 Cl s
98 -1.896575 4 Cl s 35 1.867206 2 Cl s
82 1.867612 4 Cl s 6 -1.395978 1 C s
16 1.274545 1 C py 101 1.276124 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.010723D-01
MO Center= -7.7D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.981661 2 Cl s 82 -1.981238 4 Cl s
97 1.390711 4 Cl pz 101 -1.353640 4 Cl pz
54 -1.225999 2 Cl pz 48 -0.975222 2 Cl px
50 0.947915 2 Cl pz 51 -0.903467 2 Cl s
98 0.903054 4 Cl s 17 0.733692 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.171465D-01
MO Center= -8.6D-02, -1.8D-01, 3.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.504974 1 C s 14 -6.652464 1 C s
6 -3.948994 1 C s 24 -2.207611 1 C dxx
27 -2.112587 1 C dyy 70 2.044076 3 H s
29 -2.016898 1 C dzz 97 1.690762 4 Cl pz
11 1.361760 1 C px 51 1.268526 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237695D-01
MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.638488 2 Cl py 112 -0.593841 4 Cl dyz
62 0.520610 2 Cl dxy 96 -0.500277 4 Cl py
28 0.470963 1 C dyz 53 -0.470983 2 Cl py
99 0.381762 4 Cl px 95 -0.375951 4 Cl px
100 0.334818 4 Cl py 110 -0.321219 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.507585D-01
MO Center= 7.5D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.402176 2 Cl s 82 2.401908 4 Cl s
51 -2.334644 2 Cl s 98 -2.334725 4 Cl s
16 -1.736258 1 C py 15 1.727315 1 C px
70 1.582846 3 H s 69 1.556636 3 H s
14 1.378953 1 C s 54 -1.300914 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.578109D-01
MO Center= 5.3D-01, 4.2D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.821382 1 C s 51 -1.945959 2 Cl s
98 -1.945902 4 Cl s 10 1.477220 1 C s
48 1.355393 2 Cl px 95 1.286147 4 Cl px
15 1.032304 1 C px 99 -0.827606 4 Cl px
35 0.796010 2 Cl s 82 0.795806 4 Cl s
Vector 44 Occ=0.000000D+00 E= 4.589855D-01
MO Center= 1.0D-02, 8.8D-02, -1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.766452 1 C s 35 -1.721105 2 Cl s
82 -1.721080 4 Cl s 97 1.367040 4 Cl pz
49 -1.073444 2 Cl py 50 -0.861228 2 Cl pz
101 -0.696624 4 Cl pz 48 0.646681 2 Cl px
34 0.584841 2 Cl s 81 0.584864 4 Cl s
Vector 45 Occ=0.000000D+00 E= 4.623570D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.469045 2 Cl s 98 -2.470405 4 Cl s
50 1.463718 2 Cl pz 13 1.329469 1 C pz
97 1.121068 4 Cl pz 17 1.112336 1 C pz
95 -0.819546 4 Cl px 99 0.742128 4 Cl px
52 -0.720783 2 Cl px 11 -0.613851 1 C px
Vector 46 Occ=0.000000D+00 E= 4.703454D-01
MO Center= -2.5D-01, 5.5D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.380848 1 C s 70 -3.338719 3 H s
69 -2.535685 3 H s 16 1.824098 1 C py
51 -1.358823 2 Cl s 98 -1.357627 4 Cl s
15 -1.063959 1 C px 17 -0.925202 1 C pz
10 -0.821924 1 C s 6 0.634758 1 C s
Vector 47 Occ=0.000000D+00 E= 4.766598D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.783002 1 C pz 48 -1.581008 2 Cl px
97 1.487319 4 Cl pz 49 1.137224 2 Cl py
95 0.964350 4 Cl px 11 -0.823124 1 C px
96 -0.820024 4 Cl py 99 -0.786639 4 Cl px
100 0.664679 4 Cl py 52 0.638550 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.887589D-01
MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.109337 2 Cl px 95 -0.958657 4 Cl px
96 -0.879113 4 Cl py 49 0.801662 2 Cl py
99 0.706820 4 Cl px 52 -0.652143 2 Cl px
53 -0.619113 2 Cl py 65 -0.596414 2 Cl dyz
100 0.590856 4 Cl py 109 0.480158 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122254D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.228408 1 C s 51 -3.825447 2 Cl s
98 -3.824995 4 Cl s 14 3.085059 1 C s
70 2.350113 3 H s 15 2.066120 1 C px
35 1.992117 2 Cl s 82 1.991484 4 Cl s
6 -1.490794 1 C s 16 -1.261758 1 C py
Vector 50 Occ=0.000000D+00 E= 5.335397D-01
MO Center= 6.5D-02, -1.2D-03, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.551999 2 Cl s 98 -5.553048 4 Cl s
35 -3.100810 2 Cl s 82 3.101052 4 Cl s
17 2.431706 1 C pz 101 1.502288 4 Cl pz
13 1.327432 1 C pz 34 1.269248 2 Cl s
81 -1.269365 4 Cl s 52 -1.250919 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.434546D-01
MO Center= -2.3D-01, -7.4D-03, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.716146 1 C s 12 -0.986808 1 C py
16 0.893131 1 C py 70 -0.880731 3 H s
68 0.777266 3 H s 10 -0.577636 1 C s
35 0.579726 2 Cl s 82 0.578557 4 Cl s
64 -0.451800 2 Cl dyy 112 0.401277 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.442161D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.939713 2 Cl py 96 -0.899312 4 Cl py
51 0.872064 2 Cl s 98 -0.872958 4 Cl s
65 0.801025 2 Cl dyz 100 0.519268 4 Cl py
35 -0.486478 2 Cl s 82 0.487858 4 Cl s
52 -0.447656 2 Cl px 93 0.440549 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.607719D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.480734 1 C s 14 -7.721234 1 C s
35 -4.279576 2 Cl s 82 -4.279137 4 Cl s
51 4.163467 2 Cl s 98 4.163700 4 Cl s
69 -4.055707 3 H s 6 -2.590651 1 C s
11 -1.813350 1 C px 29 -1.638041 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.923648D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.664677 1 C s 69 -2.184835 3 H s
12 1.921336 1 C py 35 1.907171 2 Cl s
82 1.907189 4 Cl s 10 1.733559 1 C s
51 -1.515642 2 Cl s 98 -1.515406 4 Cl s
52 0.712203 2 Cl px 34 -0.695882 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.402814D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.867277 1 C s 35 8.605288 2 Cl s
82 8.602982 4 Cl s 10 -6.695815 1 C s
51 -5.615601 2 Cl s 98 -5.613853 4 Cl s
34 -2.880800 2 Cl s 81 -2.879973 4 Cl s
6 2.254147 1 C s 11 -2.245556 1 C px
Vector 56 Occ=0.000000D+00 E= 6.464466D-01
MO Center= -3.3D-02, 2.0D-03, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.184325 2 Cl s 82 -9.187658 4 Cl s
51 -6.635894 2 Cl s 98 6.638188 4 Cl s
17 -3.465438 1 C pz 34 -3.225710 2 Cl s
81 3.226816 4 Cl s 13 2.302495 1 C pz
101 -2.220050 4 Cl pz 61 -1.882717 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.189861D-01
MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.532703 2 Cl s 82 -3.532666 4 Cl s
51 -2.997467 2 Cl s 98 2.997536 4 Cl s
17 -2.193784 1 C pz 13 2.010958 1 C pz
52 1.130094 2 Cl px 95 1.129246 4 Cl px
34 -1.028298 2 Cl s 48 -1.025614 2 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924568D-01
MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.282212 1 C py 68 -2.117433 3 H s
70 1.574765 3 H s 16 -1.512339 1 C py
14 -1.232538 1 C s 10 1.194529 1 C s
112 0.990275 4 Cl dyz 13 -0.931312 1 C pz
35 0.889999 2 Cl s 82 0.890631 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.315292D-01
MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.997366 2 Cl s 82 1.995727 4 Cl s
14 1.833855 1 C s 6 -1.751685 1 C s
10 1.475522 1 C s 68 1.422128 3 H s
11 1.138175 1 C px 27 -1.118360 1 C dyy
24 -0.952071 1 C dxx 34 -0.903429 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.907495D-01
MO Center= -1.4D-01, 4.2D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.295622 2 Cl s 82 -4.294861 4 Cl s
34 -1.791916 2 Cl s 81 1.791709 4 Cl s
51 -1.535906 2 Cl s 98 1.535763 4 Cl s
111 1.394477 4 Cl dyy 64 -1.284051 2 Cl dyy
108 1.279042 4 Cl dxx 97 1.249347 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.277015D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.070513 1 C s 35 -4.855884 2 Cl s
82 -4.855794 4 Cl s 11 2.572472 1 C px
14 -2.158423 1 C s 34 1.499268 2 Cl s
81 1.499266 4 Cl s 51 1.399067 2 Cl s
98 1.398980 4 Cl s 97 1.280146 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.609050D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.106555 2 Cl s 82 -4.108363 4 Cl s
13 2.080281 1 C pz 34 -1.348149 2 Cl s
81 1.348716 4 Cl s 51 -1.202964 2 Cl s
98 1.203426 4 Cl s 48 -1.095151 2 Cl px
64 -1.057320 2 Cl dyy 97 1.009279 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.071856D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.263231 1 C s 35 -3.827873 2 Cl s
82 -3.828617 4 Cl s 14 -3.456098 1 C s
25 -2.093636 1 C dxy 68 -1.829904 3 H s
6 -1.409539 1 C s 34 1.233215 2 Cl s
81 1.233434 4 Cl s 24 -1.176693 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.167526D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.673903 1 C s 35 -4.659423 2 Cl s
82 -4.657621 4 Cl s 14 -3.883727 1 C s
27 -2.783204 1 C dyy 6 -2.074800 1 C s
11 1.914701 1 C px 51 1.867900 2 Cl s
98 1.867449 4 Cl s 12 -1.300552 1 C py
Vector 65 Occ=0.000000D+00 E= 1.203009D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.974302 2 Cl s 82 -4.976183 4 Cl s
13 4.128358 1 C pz 11 -1.905532 1 C px
26 1.709532 1 C dxz 97 1.594468 4 Cl pz
48 -1.353722 2 Cl px 34 -1.286093 2 Cl s
81 1.286506 4 Cl s 28 1.060306 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.255202D+00
MO Center= -3.8D-01, 8.5D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.862112 1 C s 26 -2.540802 1 C dxz
68 2.096158 3 H s 35 -2.048111 2 Cl s
82 -2.046994 4 Cl s 24 -2.030829 1 C dxx
27 -1.833619 1 C dyy 6 -1.803253 1 C s
69 -1.531178 3 H s 28 1.384419 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342744D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.021520 1 C dyz 26 -1.808191 1 C dxz
29 -1.799653 1 C dzz 25 -1.757905 1 C dxy
76 -1.269130 3 H pz 24 1.219524 1 C dxx
63 1.137170 2 Cl dxz 113 1.137953 4 Cl dzz
94 -1.039856 4 Cl pz 13 -0.910465 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412270D+00
MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.372457 1 C s 68 4.223295 3 H s
6 -4.156697 1 C s 29 -3.600256 1 C dzz
24 -3.365508 1 C dxx 27 -3.277870 1 C dyy
25 2.112714 1 C dxy 75 -1.901193 3 H py
69 1.808021 3 H s 35 1.708504 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504131D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.077511 1 C s 68 -2.896800 3 H s
14 -2.768425 1 C s 29 -2.709854 1 C dzz
69 -2.540485 3 H s 24 -1.990975 1 C dxx
27 -1.597287 1 C dyy 11 -1.465683 1 C px
12 1.470630 1 C py 26 1.360944 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.754890D+00
MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.440397 2 Cl s 82 -11.440013 4 Cl s
51 -5.084874 2 Cl s 98 5.084968 4 Cl s
61 -3.584438 2 Cl dxx 64 -3.571709 2 Cl dyy
113 3.573687 4 Cl dzz 108 3.542968 4 Cl dxx
111 3.558257 4 Cl dyy 66 -3.519225 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774591D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.121512 2 Cl s 82 11.122470 4 Cl s
14 7.091180 1 C s 10 -5.477187 1 C s
51 -4.412196 2 Cl s 98 -4.412792 4 Cl s
113 -3.653863 4 Cl dzz 61 -3.549777 2 Cl dxx
66 -3.545122 2 Cl dzz 64 -3.430271 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258335D+00
MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.313143 2 Cl py 93 -1.273974 4 Cl py
43 1.240382 2 Cl py 90 1.202788 4 Cl py
49 0.725919 2 Cl py 96 0.718360 4 Cl py
92 -0.613621 4 Cl px 89 0.585357 4 Cl px
14 -0.544286 1 C s 45 -0.537139 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270929D+00
MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.437789 4 Cl px 89 1.340680 4 Cl px
47 1.086878 2 Cl pz 44 -0.960131 2 Cl pz
95 0.923371 4 Cl px 42 -0.828518 2 Cl px
45 0.817344 2 Cl px 48 -0.633427 2 Cl px
50 -0.622824 2 Cl pz 46 0.604576 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308683D+00
MO Center= 2.3D-01, -4.3D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.453905 4 Cl py 90 -1.306964 4 Cl py
46 -1.162513 2 Cl py 43 1.082252 2 Cl py
47 0.922215 2 Cl pz 96 -0.828671 4 Cl py
44 -0.773086 2 Cl pz 49 0.691756 2 Cl py
84 0.510454 4 Cl py 50 -0.500813 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321801D+00
MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.248752 4 Cl px 89 -1.131790 4 Cl px
47 1.083624 2 Cl pz 44 -1.027547 2 Cl pz
68 0.887666 3 H s 45 0.792709 2 Cl px
95 -0.696936 4 Cl px 50 -0.669017 2 Cl pz
42 -0.662727 2 Cl px 93 -0.615146 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365794D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.259703 4 Cl pz 45 -1.054188 2 Cl px
91 -1.049124 4 Cl pz 42 0.886416 2 Cl px
97 -0.652129 4 Cl pz 46 0.611913 2 Cl py
57 -0.582591 2 Cl dxz 13 0.570847 1 C pz
43 -0.518233 2 Cl py 48 0.514259 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.383047D+00
MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.852612 1 C s 68 1.215277 3 H s
103 0.869263 4 Cl dxy 45 0.753743 2 Cl px
94 0.705136 4 Cl pz 56 0.638530 2 Cl dxy
42 -0.628029 2 Cl px 69 -0.594976 3 H s
91 -0.589862 4 Cl pz 109 -0.559745 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398996D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923350 2 Cl dyz 103 0.657397 4 Cl dxy
65 -0.624912 2 Cl dyz 105 -0.594383 4 Cl dyy
68 0.534844 3 H s 102 0.528362 4 Cl dxx
109 -0.433240 4 Cl dxy 111 0.424783 4 Cl dyy
57 0.415851 2 Cl dxz 58 -0.399707 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402615D+00
MO Center= 7.2D-02, -3.5D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.152846 2 Cl dyz 103 -0.951690 4 Cl dxy
65 -0.732291 2 Cl dyz 109 0.619585 4 Cl dxy
105 0.429456 4 Cl dyy 56 0.400498 2 Cl dxy
93 -0.400827 4 Cl py 102 -0.402088 4 Cl dxx
46 0.395464 2 Cl py 57 0.386579 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.413001D+00
MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.809189 2 Cl s 98 -0.809091 4 Cl s
94 -0.801332 4 Cl pz 17 0.701203 1 C pz
103 -0.702152 4 Cl dxy 47 -0.643276 2 Cl pz
57 -0.639002 2 Cl dxz 63 0.561336 2 Cl dxz
91 0.559389 4 Cl pz 56 0.540269 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.461384D+00
MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.442869 1 C s 35 -0.993759 2 Cl s
82 -0.993635 4 Cl s 57 -0.907339 2 Cl dxz
94 -0.871731 4 Cl pz 68 -0.853785 3 H s
70 0.704422 3 H s 103 0.689629 4 Cl dxy
45 -0.675469 2 Cl px 91 0.654373 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494279D+00
MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.156302 4 Cl dyz 112 -1.042514 4 Cl dyz
56 -0.883502 2 Cl dxy 62 0.768078 2 Cl dxy
28 -0.721032 1 C dyz 104 0.610724 4 Cl dxz
110 -0.500547 4 Cl dxz 59 0.470701 2 Cl dyz
55 -0.467866 2 Cl dxx 61 0.459471 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.532063D+00
MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.039651 4 Cl dyz 112 -0.892042 4 Cl dyz
104 0.871904 4 Cl dxz 110 -0.820870 4 Cl dxz
59 -0.806843 2 Cl dyz 65 0.694857 2 Cl dyz
10 -0.631697 1 C s 12 -0.543797 1 C py
61 -0.536290 2 Cl dxx 55 0.532973 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.547079D+00
MO Center= 8.8D-02, -3.2D-02, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.734993 3 H s 10 1.698768 1 C s
35 -1.650653 2 Cl s 82 -1.651191 4 Cl s
66 0.929737 2 Cl dzz 56 -0.778713 2 Cl dxy
6 -0.716623 1 C s 104 0.712322 4 Cl dxz
108 0.702235 4 Cl dxx 110 -0.692639 4 Cl dxz
Vector 85 Occ=0.000000D+00 E= 2.571410D+00
MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.038550 4 Cl dxz 110 -0.869169 4 Cl dxz
60 0.689892 2 Cl dzz 35 -0.677269 2 Cl s
63 0.679602 2 Cl dxz 82 0.677048 4 Cl s
57 -0.661228 2 Cl dxz 106 -0.654626 4 Cl dyz
112 0.618665 4 Cl dyz 64 0.552040 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.737502D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.724746 2 Cl s 82 -4.725137 4 Cl s
13 2.344071 1 C pz 111 1.278820 4 Cl dyy
34 -1.213466 2 Cl s 81 1.213632 4 Cl s
108 1.202863 4 Cl dxx 94 1.158571 4 Cl pz
11 -1.081893 1 C px 64 -1.077470 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765402D+00
MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.220870 3 H s 12 -1.592276 1 C py
35 -1.213050 2 Cl s 82 -1.209983 4 Cl s
67 -1.139889 3 H s 70 -1.064445 3 H s
16 0.981199 1 C py 6 -0.903036 1 C s
7 0.905940 1 C px 11 0.902274 1 C px
Vector 88 Occ=0.000000D+00 E= 2.782431D+00
MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.796779 1 C s 35 -2.664632 2 Cl s
82 -2.665311 4 Cl s 11 1.499453 1 C px
68 1.265310 3 H s 8 -1.114391 1 C py
14 -1.033128 1 C s 63 0.853461 2 Cl dxz
51 0.790207 2 Cl s 98 0.790348 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.020867D+00
MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.659472 3 H s 35 2.270642 2 Cl s
82 2.270974 4 Cl s 10 -2.151867 1 C s
94 -1.987044 4 Cl pz 29 -1.929776 1 C dzz
6 -1.564834 1 C s 45 -1.557071 2 Cl px
14 1.150143 1 C s 91 1.019152 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.259508D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.278485 3 H s 10 -2.353748 1 C s
25 1.714340 1 C dxy 14 1.619878 1 C s
35 1.426411 2 Cl s 82 1.427080 4 Cl s
19 -1.160644 1 C dxy 26 -1.037258 1 C dxz
28 1.035026 1 C dyz 7 0.848043 1 C px
Vector 91 Occ=0.000000D+00 E= 3.277567D+00
MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.004665 1 C pz 94 1.670867 4 Cl pz
26 1.387389 1 C dxz 45 -1.319851 2 Cl px
13 1.234495 1 C pz 5 -1.148145 1 C pz
29 1.077449 1 C dzz 113 -1.063536 4 Cl dzz
7 -0.925251 1 C px 63 -0.908189 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.330575D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.158252 3 H s 27 -1.214486 1 C dyy
6 -1.154303 1 C s 11 1.122947 1 C px
10 1.060864 1 C s 35 -0.976591 2 Cl s
82 -0.976578 4 Cl s 20 -0.799060 1 C dxz
18 -0.768391 1 C dxx 29 -0.756346 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357498D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.488589 1 C dyz 28 -1.166223 1 C dyz
20 0.908214 1 C dxz 35 -0.848326 2 Cl s
82 0.848594 4 Cl s 26 -0.688602 1 C dxz
13 -0.481676 1 C pz 19 -0.451777 1 C dxy
18 -0.438279 1 C dxx 25 0.362214 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.475480D+00
MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.386861 3 H s 8 -2.029358 1 C py
6 -1.964274 1 C s 7 1.956074 1 C px
10 1.920011 1 C s 27 -1.545171 1 C dyy
26 -1.475535 1 C dxz 9 1.385278 1 C pz
28 1.330782 1 C dyz 75 -1.291539 3 H py
Vector 95 Occ=0.000000D+00 E= 3.496312D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.647550 2 Cl s 82 -1.649062 4 Cl s
20 -0.957316 1 C dxz 113 0.909550 4 Cl dzz
34 0.897657 2 Cl s 81 -0.898353 4 Cl s
9 -0.843128 1 C pz 23 -0.776578 1 C dzz
51 -0.776223 2 Cl s 98 0.776823 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513783D+00
MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.519523 1 C s 6 -1.535895 1 C s
35 -1.543098 2 Cl s 82 -1.541795 4 Cl s
113 1.256817 4 Cl dzz 24 -1.239031 1 C dxx
27 -1.137172 1 C dyy 68 1.116286 3 H s
94 -1.021224 4 Cl pz 20 0.911546 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.964877D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.834712 3 H px 72 0.808658 3 H py
74 -0.700283 3 H px 14 0.662604 1 C s
75 -0.658917 3 H py 10 0.438183 1 C s
24 -0.394244 1 C dxx 21 -0.384646 1 C dyy
51 -0.384132 2 Cl s 98 -0.384241 4 Cl s
Vector 98 Occ=0.000000D+00 E= 4.022823D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.147794 2 Cl s 81 1.148178 4 Cl s
13 1.132401 1 C pz 73 1.068786 3 H pz
76 -1.050272 3 H pz 28 0.664301 1 C dyz
22 -0.542362 1 C dyz 11 -0.522784 1 C px
71 -0.493520 3 H px 74 0.484964 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494092D+00
MO Center= 6.4D-02, -1.0D-02, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.491853 2 Cl s 82 7.491118 4 Cl s
34 4.823638 2 Cl s 81 4.823020 4 Cl s
14 3.699345 1 C s 113 -3.106590 4 Cl dzz
61 -3.026992 2 Cl dxx 66 -3.029095 2 Cl dzz
108 -2.949154 4 Cl dxx 64 -2.929025 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.575184D+00
MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.194584 2 Cl s 82 -8.195447 4 Cl s
34 4.704357 2 Cl s 81 -4.704736 4 Cl s
108 3.094563 4 Cl dxx 111 3.102347 4 Cl dyy
64 -3.074873 2 Cl dyy 66 -3.028608 2 Cl dzz
61 -2.961163 2 Cl dxx 51 -2.858373 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.759103D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.999677 2 Cl s 82 2.000142 4 Cl s
10 -1.757684 1 C s 34 1.282984 2 Cl s
81 1.283167 4 Cl s 69 1.207677 3 H s
19 -0.984569 1 C dxy 72 0.836456 3 H py
111 -0.767152 4 Cl dyy 22 -0.744862 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.640549D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.675032 1 C s 10 6.561058 1 C s
18 -3.208139 1 C dxx 21 -3.204078 1 C dyy
23 -3.210507 1 C dzz 24 -2.486922 1 C dxx
27 -2.488371 1 C dyy 29 -2.494948 1 C dzz
2 -1.847723 1 C s 14 -1.638995 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433755D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407161 2 Cl s 81 3.407320 4 Cl s
35 3.347834 2 Cl s 82 3.348097 4 Cl s
32 -2.229282 2 Cl s 79 -2.229398 4 Cl s
55 -1.805376 2 Cl dxx 58 -1.804878 2 Cl dyy
60 -1.803918 2 Cl dzz 102 -1.803519 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437120D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533602 2 Cl s 82 -3.533496 4 Cl s
34 3.395960 2 Cl s 81 -3.395777 4 Cl s
32 -2.230981 2 Cl s 79 2.230866 4 Cl s
55 -1.824162 2 Cl dxx 58 -1.819289 2 Cl dyy
60 -1.820722 2 Cl dzz 107 1.827528 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589924D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.255849 2 Cl py 37 2.232457 2 Cl py
87 2.229507 4 Cl py 84 2.206369 4 Cl py
43 -1.582575 2 Cl py 90 -1.563908 4 Cl py
86 0.959920 4 Cl px 83 0.949939 4 Cl px
39 0.909207 2 Cl px 36 0.899716 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592132D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361259 4 Cl px 83 2.337244 4 Cl px
89 -1.659299 4 Cl px 41 -1.619312 2 Cl pz
38 -1.602823 2 Cl pz 39 -1.524704 2 Cl px
36 -1.509226 2 Cl px 44 1.138136 2 Cl pz
42 1.071142 2 Cl px 40 -0.988691 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599832D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372336 4 Cl py 84 2.349982 4 Cl py
40 -2.013005 2 Cl py 37 -1.993964 2 Cl py
90 -1.678640 4 Cl py 43 1.422641 2 Cl py
41 1.369212 2 Cl pz 38 1.356422 2 Cl pz
44 -0.971291 2 Cl pz 93 0.903373 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610971D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.247793 4 Cl px 83 2.229061 4 Cl px
41 1.935351 2 Cl pz 38 1.919097 2 Cl pz
89 -1.605446 4 Cl px 39 1.401632 2 Cl px
36 1.390107 2 Cl px 44 -1.379504 2 Cl pz
42 -1.004499 2 Cl px 87 -0.960626 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678058D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477603 4 Cl pz 88 2.481628 4 Cl pz
36 -1.935072 2 Cl px 39 -1.938175 2 Cl px
91 -1.888532 4 Cl pz 42 1.474981 2 Cl px
94 1.322531 4 Cl pz 38 1.225841 2 Cl pz
41 1.227846 2 Cl pz 45 -1.028781 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750176D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536506 4 Cl pz 88 2.525623 4 Cl pz
91 -2.009421 4 Cl pz 36 1.855301 2 Cl px
39 1.847272 2 Cl px 38 -1.555292 2 Cl pz
41 -1.548771 2 Cl pz 94 1.555975 4 Cl pz
42 -1.471442 2 Cl px 44 1.229224 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404270D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729492 1 C s 6 5.358655 1 C s
2 -4.391890 1 C s 29 -2.784974 1 C dzz
24 -2.715474 1 C dxx 27 -2.671695 1 C dyy
18 -2.642537 1 C dxx 23 -2.649510 1 C dzz
21 -2.635140 1 C dyy 1 2.513410 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213433D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398923 2 Cl s 78 1.398999 4 Cl s
32 -1.246606 2 Cl s 79 -1.246674 4 Cl s
30 -1.099747 2 Cl s 77 -1.099807 4 Cl s
34 0.775638 2 Cl s 35 0.772426 2 Cl s
81 0.775676 4 Cl s 82 0.772488 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213710D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399222 2 Cl s 78 -1.399146 4 Cl s
32 -1.247919 2 Cl s 79 1.247852 4 Cl s
30 -1.099853 2 Cl s 77 1.099794 4 Cl s
35 0.806946 2 Cl s 82 -0.806919 4 Cl s
34 0.771454 2 Cl s 81 -0.771410 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.997 0.997 0.987 0.987 0.980 0.980 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.948
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.959 0.960 0.955 0.845 0.870 0.994 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.876 0.862 0.992 0.949 0.992 0.998 0.988 0.936
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.996 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.995 1.000 0.768 1.000 0.769 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03450753 y = -0.02372568 z = 0.02158374
moments of inertia (a.u.)
------------------
460.570166496110 57.357094500594 181.064827434085
57.357094500594 546.745989151125 -94.103114819491
181.064827434085 -94.103114819491 144.858855587638
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.223697 0.354348 -0.600065 0.022021
1 0 1 0 0.259031 0.124563 0.142397 -0.007930
1 0 0 1 -0.164693 0.133670 -0.311102 0.012740
2 2 0 0 -22.802345 -42.505805 -39.456913 59.160372
2 1 1 0 -0.945500 14.404870 14.696296 -30.046665
2 1 0 1 0.394625 43.291605 43.227481 -86.124461
2 0 2 0 -23.249569 -20.310022 -18.797807 15.858260
2 0 1 1 -0.417858 -22.642759 -22.145952 44.370853
2 0 0 2 -22.889144 -118.312028 -115.421745 210.844630
Line search:
step= 1.00 grad=-2.0D-06 hess= 4.4D-07 energy= -959.031004 mode=accept
new step= 1.00 predicted energy= -959.031004
no 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 C 6.0000 -0.59220526 0.18997110 -0.31850179
2 Cl 17.0000 0.74192330 -0.36984403 -1.22207487
3 H 1.0000 -1.22779669 0.92244371 -0.78595226
4 Cl 17.0000 -0.46000088 0.24828718 1.38111631
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.8847126345
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0220205014 -0.0079298029 0.0127395638
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 68.3
Time prior to 1st pass: 68.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0310040300 -1.08D+03 3.36D-06 7.03D-08 70.7
2.69D-06 5.26D-08
d= 0,ls=0.0,diis 2 -959.0310040200 9.97D-09 1.48D-06 9.10D-08 73.0
1.38D-06 8.79D-08
Total DFT energy = -959.031004020020
One electron energy = -1572.465008308193
Coulomb energy = 549.747297224272
Exchange-Corr. energy = -62.198005570621
Nuclear repulsion energy = 125.884712634522
Numeric. integr. density = 40.999999411362
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027040D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 4.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653902 4 Cl s 77 0.411395 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027040D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 4.9D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653902 2 Cl s 30 0.411395 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066690D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566541 1 C s 2 0.453591 1 C s
10 0.048165 1 C s 6 0.029060 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845288D+00
MO Center= -3.5D-01, 1.9D-01, 1.1D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.587393 4 Cl s 79 0.475383 4 Cl s
78 -0.312400 4 Cl s 33 -0.184891 2 Cl s
32 -0.149610 2 Cl s 77 -0.116343 4 Cl s
31 0.098320 2 Cl s 30 0.036616 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845277D+00
MO Center= 6.3D-01, -3.1D-01, -9.9D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.587378 2 Cl s 32 0.475388 2 Cl s
31 -0.312401 2 Cl s 80 0.184843 4 Cl s
79 0.149625 4 Cl s 30 -0.116343 2 Cl s
78 -0.098323 4 Cl s 77 -0.036617 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.569973D+00
MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.214082 4 Cl pz 88 0.329107 4 Cl pz
84 0.166483 4 Cl py 83 0.153736 4 Cl px
36 -0.071509 2 Cl px 38 0.045658 2 Cl pz
91 0.045461 4 Cl pz 87 0.045128 4 Cl py
86 0.041672 4 Cl px
Vector 7 Occ=1.000000D+00 E=-7.569964D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.013911 2 Cl px 38 -0.649012 2 Cl pz
37 -0.275903 2 Cl py 39 0.274845 2 Cl px
41 -0.175933 2 Cl pz 85 0.085619 4 Cl pz
40 -0.074793 2 Cl py 42 0.037833 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.565441D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.009892 4 Cl py 83 0.681529 4 Cl px
87 0.273664 4 Cl py 85 -0.224450 4 Cl pz
86 0.184683 4 Cl px 88 -0.060825 4 Cl pz
90 0.036304 4 Cl py
Vector 9 Occ=1.000000D+00 E=-7.565432D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.121859 2 Cl py 36 0.463819 2 Cl px
40 0.304006 2 Cl py 38 0.247073 2 Cl pz
39 0.125685 2 Cl px 41 0.066954 2 Cl pz
43 0.040430 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563408D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.023106 4 Cl px 84 -0.697983 4 Cl py
86 0.277212 4 Cl px 87 -0.189120 4 Cl py
89 0.036815 4 Cl px 85 -0.033855 4 Cl pz
90 -0.025098 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563399D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.024720 2 Cl pz 36 0.534367 2 Cl px
37 -0.446625 2 Cl py 41 0.277650 2 Cl pz
39 0.144787 2 Cl px 40 -0.121013 2 Cl py
44 0.036858 2 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.031466D+00
MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391675 2 Cl s 81 0.391773 4 Cl s
6 0.289946 1 C s 33 -0.228120 2 Cl s
80 -0.228177 4 Cl s 35 0.126556 2 Cl s
82 0.126593 4 Cl s 32 -0.117692 2 Cl s
79 -0.117721 4 Cl s 2 -0.104382 1 C s
Vector 13 Occ=1.000000D+00 E=-9.515674D-01
MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481587 2 Cl s 81 -0.481506 4 Cl s
33 -0.279327 2 Cl s 80 0.279279 4 Cl s
35 0.174866 2 Cl s 82 -0.174837 4 Cl s
32 -0.144182 2 Cl s 79 0.144157 4 Cl s
9 -0.095718 1 C pz 51 0.081522 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.350395D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.420820 1 C s 34 -0.274453 2 Cl s
81 -0.274457 4 Cl s 35 -0.170342 2 Cl s
82 -0.170342 4 Cl s 10 0.163363 1 C s
33 0.161902 2 Cl s 80 0.161903 4 Cl s
2 -0.134405 1 C s 68 0.129674 3 H s
Vector 15 Occ=1.000000D+00 E=-5.686214D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219324 2 Cl pz 94 -0.200555 4 Cl pz
68 -0.191649 3 H s 7 0.173385 1 C px
8 -0.167633 1 C py 38 -0.141853 2 Cl pz
85 0.129459 4 Cl pz 67 -0.125965 3 H s
9 0.119910 1 C pz 3 0.113111 1 C px
Vector 16 Occ=1.000000D+00 E=-5.368122D-01
MO Center= 1.3D-02, -1.1D-02, 8.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307557 4 Cl pz 45 0.289041 2 Cl px
9 0.230776 1 C pz 85 0.199212 4 Cl pz
36 -0.185243 2 Cl px 35 0.146676 2 Cl s
82 -0.146639 4 Cl s 91 -0.147199 4 Cl pz
5 0.138227 1 C pz 42 0.136638 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.946326D-01
MO Center= -1.6D-01, -3.0D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266599 2 Cl py 93 0.229941 4 Cl py
92 0.198884 4 Cl px 8 0.190538 1 C py
37 -0.163171 2 Cl py 7 0.159013 1 C px
84 -0.140876 4 Cl py 12 0.129051 1 C py
11 0.128304 1 C px 49 0.128737 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.154490D-01
MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385129 2 Cl py 93 -0.383450 4 Cl py
96 -0.235859 4 Cl py 37 -0.234485 2 Cl py
49 0.235419 2 Cl py 84 0.233343 4 Cl py
43 0.178507 2 Cl py 90 -0.177659 4 Cl py
92 -0.152889 4 Cl px 45 0.149692 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.054904D-01
MO Center= 3.3D-02, -4.8D-03, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296631 4 Cl px 45 0.239302 2 Cl px
47 0.233447 2 Cl pz 93 -0.216054 4 Cl py
95 0.191631 4 Cl px 46 -0.186675 2 Cl py
83 -0.182537 4 Cl px 50 0.161837 2 Cl pz
36 -0.148850 2 Cl px 38 -0.142073 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.934763D-01
MO Center= 9.1D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398625 2 Cl pz 92 -0.374296 4 Cl px
50 0.256878 2 Cl pz 95 -0.246982 4 Cl px
38 -0.244029 2 Cl pz 83 0.224421 4 Cl px
44 0.185875 2 Cl pz 89 -0.170421 4 Cl px
93 0.153612 4 Cl py 45 0.135122 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.791338D-01
MO Center= -3.2D-01, 1.9D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336563 1 C py 8 0.303451 1 C py
93 -0.242327 4 Cl py 46 -0.230309 2 Cl py
11 0.224205 1 C px 96 -0.208455 4 Cl py
49 -0.204168 2 Cl py 4 0.199745 1 C py
7 0.198646 1 C px 45 -0.177733 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.281091D-03
MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.718858 3 H s 14 -2.062313 1 C s
16 -0.993384 1 C py 15 0.847472 1 C px
17 0.627412 1 C pz 51 -0.477745 2 Cl s
98 -0.478150 4 Cl s 10 -0.375351 1 C s
35 0.223769 2 Cl s 82 0.223811 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.948702D-02
MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.107280 1 C s 51 -3.677158 2 Cl s
98 -3.677531 4 Cl s 15 1.843300 1 C px
101 1.717246 4 Cl pz 52 1.187139 2 Cl px
54 -1.160779 2 Cl pz 17 1.028240 1 C pz
16 -0.745754 1 C py 70 0.625812 3 H s
Vector 24 Occ=0.000000D+00 E= 3.466108D-02
MO Center= 7.0D-02, 3.4D-03, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.443311 2 Cl s 98 -4.443829 4 Cl s
17 3.204201 1 C pz 101 2.087399 4 Cl pz
52 -1.722913 2 Cl px 15 -1.479378 1 C px
54 1.000733 2 Cl pz 16 0.760865 1 C py
53 0.690364 2 Cl py 35 -0.463192 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.569782D-02
MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.046726 1 C s 10 -2.574303 1 C s
70 -1.819597 3 H s 51 -1.573955 2 Cl s
98 -1.573196 4 Cl s 101 0.910226 4 Cl pz
52 0.845011 2 Cl px 97 -0.598166 4 Cl pz
48 -0.524559 2 Cl px 53 -0.524697 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.461481D-02
MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.216741 1 C s 51 -1.701628 2 Cl s
98 -1.701608 4 Cl s 15 1.150556 1 C px
52 0.561309 2 Cl px 17 0.491591 1 C pz
100 0.476948 4 Cl py 101 0.411572 4 Cl pz
53 0.327277 2 Cl py 49 -0.318199 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.284790D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.376158 1 C pz 51 1.328762 2 Cl s
98 -1.329773 4 Cl s 15 -0.634946 1 C px
99 -0.598879 4 Cl px 52 0.551676 2 Cl px
54 0.399053 2 Cl pz 100 0.360166 4 Cl py
53 -0.335843 2 Cl py 95 0.333604 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.271306D-02
MO Center= 7.0D-02, -2.0D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.470415 1 C s 51 -4.639870 2 Cl s
98 -4.639714 4 Cl s 15 3.466445 1 C px
17 1.904696 1 C pz 54 -1.546873 2 Cl pz
10 -1.496728 1 C s 99 -1.314861 4 Cl px
16 -1.282191 1 C py 101 0.706948 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.796437D-02
MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.340965 2 Cl py 100 -1.298796 4 Cl py
99 -0.645777 4 Cl px 49 -0.569259 2 Cl py
52 0.563271 2 Cl px 96 0.545305 4 Cl py
95 0.255309 4 Cl px 48 -0.208609 2 Cl px
101 0.123606 4 Cl pz 51 0.086443 2 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016532D-01
MO Center= -8.2D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.575883 2 Cl s 98 2.576304 4 Cl s
70 -2.065323 3 H s 14 -2.023489 1 C s
15 -2.028797 1 C px 10 -1.492419 1 C s
100 1.239546 4 Cl py 53 1.161249 2 Cl py
17 -0.770531 1 C pz 16 -0.700808 1 C py
Vector 31 Occ=0.000000D+00 E= 1.115119D-01
MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.085792 1 C py 14 1.928557 1 C s
51 -1.547727 2 Cl s 98 -1.545272 4 Cl s
53 1.181240 2 Cl py 100 0.971526 4 Cl py
70 0.876235 3 H s 99 0.774157 4 Cl px
10 0.706094 1 C s 97 0.684249 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.123207D-01
MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.262138 1 C pz 51 2.996484 2 Cl s
98 -2.999099 4 Cl s 15 -1.505781 1 C px
54 -1.299741 2 Cl pz 99 1.191063 4 Cl px
97 0.887725 4 Cl pz 16 0.773407 1 C py
48 -0.636210 2 Cl px 13 0.632298 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.380351D-01
MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.314234 1 C pz 51 2.432783 2 Cl s
98 -2.429863 4 Cl s 99 1.813585 4 Cl px
15 -1.531376 1 C px 52 -1.528858 2 Cl px
54 -1.219478 2 Cl pz 13 -0.937495 1 C pz
48 0.849012 2 Cl px 16 0.787920 1 C py
Vector 34 Occ=0.000000D+00 E= 1.439944D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.710681 3 H s 14 -4.312608 1 C s
16 -4.243098 1 C py 15 3.522736 1 C px
51 -2.864713 2 Cl s 98 -2.865969 4 Cl s
17 2.635082 1 C pz 10 1.332568 1 C s
35 1.147824 2 Cl s 82 1.148087 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.575651D-01
MO Center= -4.4D-02, -2.4D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.738976 1 C s 51 -11.472708 2 Cl s
98 -11.472997 4 Cl s 101 4.029487 4 Cl pz
52 3.049820 2 Cl px 15 2.702634 1 C px
35 2.638970 2 Cl s 82 2.639069 4 Cl s
70 -2.265968 3 H s 54 -2.187039 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.917335D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.516506 2 Cl s 98 -13.518723 4 Cl s
17 7.681308 1 C pz 101 4.216653 4 Cl pz
52 -3.778474 2 Cl px 15 -3.545355 1 C px
35 -3.395763 2 Cl s 82 3.396140 4 Cl s
16 1.822646 1 C py 54 1.570380 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.957256D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.749323 3 H s 16 -3.464255 1 C py
70 2.876828 3 H s 10 -2.837764 1 C s
15 2.283158 1 C px 17 1.874494 1 C pz
51 -1.842389 2 Cl s 98 -1.835356 4 Cl s
14 -1.734811 1 C s 12 -0.972157 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784308D-01
MO Center= 4.7D-02, -9.2D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.101920 1 C s 10 3.256178 1 C s
69 -2.113165 3 H s 51 -1.878660 2 Cl s
98 -1.878870 4 Cl s 35 1.813028 2 Cl s
82 1.813418 4 Cl s 6 -1.387838 1 C s
101 1.239298 4 Cl pz 52 1.096302 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.983802D-01
MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.851143 2 Cl s 82 -1.850774 4 Cl s
97 1.272102 4 Cl pz 101 -1.272108 4 Cl pz
54 -1.140562 2 Cl pz 48 -0.938601 2 Cl px
51 -0.899328 2 Cl s 98 0.898929 4 Cl s
50 0.856500 2 Cl pz 52 0.727530 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.126414D-01
MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.617600 2 Cl py 35 0.602941 2 Cl s
82 -0.602421 4 Cl s 97 0.558272 4 Cl pz
112 -0.541486 4 Cl dyz 54 -0.503439 2 Cl pz
101 -0.497256 4 Cl pz 62 0.488538 2 Cl dxy
53 -0.467515 2 Cl py 28 0.462202 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.144668D-01
MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.834614 1 C s 14 -6.534606 1 C s
6 -3.762799 1 C s 24 -2.117860 1 C dxx
27 -1.959330 1 C dyy 70 1.959552 3 H s
29 -1.933760 1 C dzz 97 1.517695 4 Cl pz
11 1.298456 1 C px 51 1.296365 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.474445D-01
MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.269863 3 H s 69 -2.198247 3 H s
16 2.176629 1 C py 35 -2.071811 2 Cl s
82 -2.071574 4 Cl s 15 -1.732821 1 C px
51 1.644825 2 Cl s 98 1.644898 4 Cl s
17 -1.317133 1 C pz 100 -1.152583 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.533203D-01
MO Center= 6.3D-02, -8.6D-03, 3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.165189 1 C s 97 1.514756 4 Cl pz
48 1.215350 2 Cl px 51 -1.078668 2 Cl s
98 -1.078666 4 Cl s 15 1.063391 1 C px
35 -0.999156 2 Cl s 82 -0.999147 4 Cl s
70 0.972480 3 H s 49 -0.734042 2 Cl py
Vector 44 Occ=0.000000D+00 E= 4.565151D-01
MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.702788 2 Cl s 82 1.702551 4 Cl s
51 -1.613193 2 Cl s 98 -1.613279 4 Cl s
14 1.425124 1 C s 95 1.271458 4 Cl px
15 1.001537 1 C px 49 1.003533 2 Cl py
50 0.847794 2 Cl pz 54 -0.845263 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.606398D-01
MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.420987 2 Cl s 98 -2.424447 4 Cl s
13 1.543331 1 C pz 50 1.442040 2 Cl pz
97 1.330796 4 Cl pz 17 1.023991 1 C pz
11 -0.712712 1 C px 95 -0.654381 4 Cl px
48 -0.624662 2 Cl px 99 0.612668 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.633631D-01
MO Center= 6.4D-02, -7.3D-02, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.099699 1 C s 70 -2.839445 3 H s
51 -2.278354 2 Cl s 69 -2.276415 3 H s
98 -2.275297 4 Cl s 16 1.500405 1 C py
35 1.081181 2 Cl s 82 1.080330 4 Cl s
95 0.724557 4 Cl px 48 0.694874 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.748107D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.647014 1 C pz 48 -1.558784 2 Cl px
97 1.373632 4 Cl pz 49 1.115861 2 Cl py
95 1.066471 4 Cl px 99 -0.873932 4 Cl px
96 -0.862686 4 Cl py 11 -0.760302 1 C px
52 0.729203 2 Cl px 100 0.693562 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.853484D-01
MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.102579 2 Cl px 95 -0.996084 4 Cl px
96 -0.889792 4 Cl py 49 0.835108 2 Cl py
99 0.739434 4 Cl px 52 -0.657644 2 Cl px
53 -0.630892 2 Cl py 65 -0.586233 2 Cl dyz
100 0.588661 4 Cl py 13 -0.444598 1 C pz
Vector 49 Occ=0.000000D+00 E= 5.089205D-01
MO Center= -3.2D-01, 8.3D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.870574 2 Cl s 98 -3.870097 4 Cl s
10 3.833952 1 C s 14 3.361749 1 C s
70 2.148826 3 H s 35 2.114294 2 Cl s
82 2.113660 4 Cl s 15 2.074143 1 C px
6 -1.450978 1 C s 17 1.216538 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.156339D-01
MO Center= -2.7D-01, -6.9D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.125528 1 C py 12 -0.834009 1 C py
51 0.776929 2 Cl s 98 0.777404 4 Cl s
11 -0.634913 1 C px 70 -0.553868 3 H s
69 -0.507912 3 H s 68 0.502658 3 H s
14 -0.491316 1 C s 7 0.433575 1 C px
Vector 51 Occ=0.000000D+00 E= 5.310408D-01
MO Center= 7.0D-02, 2.4D-02, 2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.395410 2 Cl s 98 -5.396455 4 Cl s
35 -2.922338 2 Cl s 82 2.922628 4 Cl s
17 2.369198 1 C pz 101 1.457167 4 Cl pz
13 1.316526 1 C pz 52 -1.212653 2 Cl px
34 1.205586 2 Cl s 81 -1.205723 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.387361D-01
MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.362414 2 Cl s 98 -1.362407 4 Cl s
49 0.974017 2 Cl py 96 -0.900043 4 Cl py
65 0.783338 2 Cl dyz 35 -0.740971 2 Cl s
82 0.740825 4 Cl s 17 0.607795 1 C pz
52 -0.542658 2 Cl px 100 0.521889 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.573923D-01
MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.166296 1 C s 14 -6.325801 1 C s
69 -4.350878 3 H s 35 -3.278459 2 Cl s
51 3.264183 2 Cl s 82 -3.278030 4 Cl s
98 3.264414 4 Cl s 6 -2.425990 1 C s
11 -1.858287 1 C px 12 1.731501 1 C py
Vector 54 Occ=0.000000D+00 E= 5.743984D-01
MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.642870 1 C s 69 -1.747854 3 H s
10 1.612205 1 C s 35 1.561778 2 Cl s
82 1.561777 4 Cl s 12 1.435639 1 C py
51 -1.402106 2 Cl s 98 -1.401923 4 Cl s
52 0.691467 2 Cl px 34 -0.596170 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.343425D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.139595 1 C s 35 8.897699 2 Cl s
82 8.895870 4 Cl s 10 -6.913451 1 C s
51 -5.843376 2 Cl s 98 -5.841991 4 Cl s
34 -3.014112 2 Cl s 81 -3.013455 4 Cl s
6 2.312716 1 C s 11 -1.979383 1 C px
Vector 56 Occ=0.000000D+00 E= 6.450334D-01
MO Center= -1.6D-02, 2.0D-03, -7.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.036133 2 Cl s 82 -9.039037 4 Cl s
51 -6.645576 2 Cl s 98 6.647600 4 Cl s
17 -3.431845 1 C pz 34 -3.178132 2 Cl s
81 3.179103 4 Cl s 101 -2.214311 4 Cl pz
13 2.178055 1 C pz 61 -1.885896 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.193885D-01
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.640711 2 Cl s 82 -3.640705 4 Cl s
51 -3.096932 2 Cl s 98 3.097035 4 Cl s
17 -2.226911 1 C pz 13 2.003859 1 C pz
52 1.153953 2 Cl px 95 1.119817 4 Cl px
34 -1.073585 2 Cl s 81 1.073578 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.924133D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.274357 1 C py 68 -1.987578 3 H s
70 1.487487 3 H s 10 1.434717 1 C s
16 -1.428920 1 C py 35 1.070429 2 Cl s
82 1.070950 4 Cl s 14 -1.030698 1 C s
112 0.971254 4 Cl dyz 13 -0.885840 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.275290D-01
MO Center= -6.6D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.889777 2 Cl s 82 1.888116 4 Cl s
14 1.803300 1 C s 6 -1.707486 1 C s
68 1.511847 3 H s 10 1.355498 1 C s
11 1.184854 1 C px 27 -1.085715 1 C dyy
24 -0.941205 1 C dxx 12 -0.911716 1 C py
Vector 60 Occ=0.000000D+00 E= 8.851275D-01
MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.467964 2 Cl s 82 -4.467461 4 Cl s
34 -1.863309 2 Cl s 81 1.863187 4 Cl s
51 -1.596971 2 Cl s 98 1.596904 4 Cl s
111 1.419897 4 Cl dyy 64 -1.308652 2 Cl dyy
97 1.302486 4 Cl pz 108 1.303629 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.314098D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.955179 1 C s 35 -4.720344 2 Cl s
82 -4.719816 4 Cl s 11 2.670130 1 C px
14 -2.093501 1 C s 34 1.440921 2 Cl s
81 1.440757 4 Cl s 51 1.372284 2 Cl s
98 1.372039 4 Cl s 13 1.272725 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.536947D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.945338 2 Cl s 82 -3.947437 4 Cl s
13 1.979272 1 C pz 34 -1.306183 2 Cl s
81 1.306833 4 Cl s 51 -1.220354 2 Cl s
98 1.220923 4 Cl s 48 -1.056433 2 Cl px
64 -1.036659 2 Cl dyy 28 -0.972143 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062658D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.521685 1 C s 35 -4.060351 2 Cl s
82 -4.061073 4 Cl s 14 -3.554131 1 C s
25 -2.082553 1 C dxy 68 -1.903791 3 H s
6 -1.437453 1 C s 34 1.319022 2 Cl s
81 1.319237 4 Cl s 24 -1.175861 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.159894D+00
MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.034643 1 C s 35 -4.775640 2 Cl s
82 -4.774104 4 Cl s 14 -3.944815 1 C s
27 -2.863397 1 C dyy 6 -2.207033 1 C s
11 1.935410 1 C px 51 1.894745 2 Cl s
98 1.894331 4 Cl s 12 -1.361018 1 C py
Vector 65 Occ=0.000000D+00 E= 1.200214D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.135416 2 Cl s 82 -5.137123 4 Cl s
13 4.240960 1 C pz 11 -1.957566 1 C px
26 1.684623 1 C dxz 97 1.634324 4 Cl pz
48 -1.400247 2 Cl px 34 -1.338033 2 Cl s
81 1.338404 4 Cl s 51 -1.068397 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.248296D+00
MO Center= -3.8D-01, 9.2D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.012963 1 C s 26 -2.523137 1 C dxz
24 -2.074890 1 C dxx 35 -2.072543 2 Cl s
82 -2.071286 4 Cl s 68 2.060434 3 H s
6 -1.839898 1 C s 27 -1.835494 1 C dyy
69 -1.562931 3 H s 28 1.358763 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334870D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.005488 1 C dyz 26 -1.801488 1 C dxz
29 -1.790201 1 C dzz 25 -1.746835 1 C dxy
76 -1.281533 3 H pz 24 1.214408 1 C dxx
63 1.134618 2 Cl dxz 113 1.120786 4 Cl dzz
94 -1.030552 4 Cl pz 13 -0.883756 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403768D+00
MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.374821 1 C s 68 4.239920 3 H s
6 -4.197420 1 C s 29 -3.582684 1 C dzz
24 -3.372895 1 C dxx 27 -3.266143 1 C dyy
25 2.107547 1 C dxy 75 -1.935559 3 H py
69 1.843185 3 H s 35 1.656283 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.482943D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.261959 1 C s 68 -2.838632 3 H s
29 -2.787387 1 C dzz 14 -2.646442 1 C s
69 -2.588792 3 H s 24 -2.049019 1 C dxx
27 -1.654950 1 C dyy 11 -1.495395 1 C px
12 1.462245 1 C py 26 1.380442 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.756480D+00
MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.469257 2 Cl s 82 -11.469137 4 Cl s
51 -5.086304 2 Cl s 98 5.086503 4 Cl s
61 -3.590889 2 Cl dxx 64 -3.579664 2 Cl dyy
113 3.580325 4 Cl dzz 108 3.549758 4 Cl dxx
111 3.567458 4 Cl dyy 66 -3.527201 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776376D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.165287 2 Cl s 82 11.165996 4 Cl s
14 7.113744 1 C s 10 -5.664975 1 C s
51 -4.414786 2 Cl s 98 -4.415271 4 Cl s
113 -3.662008 4 Cl dzz 61 -3.561310 2 Cl dxx
66 -3.549698 2 Cl dzz 64 -3.440166 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250124D+00
MO Center= 6.2D-02, -4.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.301197 2 Cl py 93 -1.262743 4 Cl py
43 1.228554 2 Cl py 90 1.189306 4 Cl py
49 0.720503 2 Cl py 96 0.712220 4 Cl py
92 -0.630994 4 Cl px 14 -0.600595 1 C s
89 0.598551 4 Cl px 45 -0.555826 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267826D+00
MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.417198 4 Cl px 89 1.319936 4 Cl px
47 1.013141 2 Cl pz 95 0.911507 4 Cl px
44 -0.899443 2 Cl pz 42 -0.845087 2 Cl px
45 0.846709 2 Cl px 46 0.682947 2 Cl py
48 -0.643781 2 Cl px 43 -0.604893 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304367D+00
MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426344 4 Cl py 90 -1.279719 4 Cl py
46 -1.113172 2 Cl py 43 1.037050 2 Cl py
47 0.993447 2 Cl pz 44 -0.836197 2 Cl pz
96 -0.820636 4 Cl py 49 0.673702 2 Cl py
50 -0.541928 2 Cl pz 84 0.499017 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.319493D+00
MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.229762 4 Cl px 89 -1.114390 4 Cl px
47 1.080937 2 Cl pz 44 -1.025612 2 Cl pz
68 0.869854 3 H s 45 0.769293 2 Cl px
95 -0.688383 4 Cl px 50 -0.666665 2 Cl pz
42 -0.640963 2 Cl px 93 -0.625939 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365691D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.228703 4 Cl pz 45 -1.036189 2 Cl px
91 -1.025351 4 Cl pz 42 0.872463 2 Cl px
97 -0.621477 4 Cl pz 46 0.607600 2 Cl py
57 -0.606480 2 Cl dxz 13 0.580497 1 C pz
43 -0.515691 2 Cl py 48 0.495988 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377639D+00
MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.770080 1 C s 68 1.303948 3 H s
103 0.906250 4 Cl dxy 45 0.731586 2 Cl px
94 0.678257 4 Cl pz 56 0.660287 2 Cl dxy
42 -0.613771 2 Cl px 69 -0.593908 3 H s
109 -0.586650 4 Cl dxy 91 -0.572014 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391829D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.904496 2 Cl dyz 105 -0.615983 4 Cl dyy
65 -0.609138 2 Cl dyz 103 0.594862 4 Cl dxy
102 0.537837 4 Cl dxx 68 0.483223 3 H s
111 0.439703 4 Cl dyy 58 -0.429002 2 Cl dyy
57 0.424650 2 Cl dxz 109 -0.391989 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.396294D+00
MO Center= 7.4D-02, -3.5D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.155250 2 Cl dyz 103 -0.953469 4 Cl dxy
65 -0.733950 2 Cl dyz 109 0.620398 4 Cl dxy
105 0.428868 4 Cl dyy 46 0.403840 2 Cl py
102 -0.399494 4 Cl dxx 93 -0.396782 4 Cl py
56 0.392207 2 Cl dxy 57 0.384654 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408710D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.842892 4 Cl pz 51 0.831312 2 Cl s
98 -0.831240 4 Cl s 17 0.723180 1 C pz
103 -0.697055 4 Cl dxy 47 -0.671596 2 Cl pz
57 -0.601689 2 Cl dxz 91 0.598133 4 Cl pz
45 0.551226 2 Cl px 56 0.550677 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.457126D+00
MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.372335 1 C s 68 -0.989033 3 H s
35 -0.912728 2 Cl s 82 -0.912608 4 Cl s
57 -0.881698 2 Cl dxz 94 -0.874910 4 Cl pz
70 0.730796 3 H s 45 -0.679544 2 Cl px
103 0.680308 4 Cl dxy 91 0.660653 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490273D+00
MO Center= 1.1D-01, -6.8D-02, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149460 4 Cl dyz 112 -1.037353 4 Cl dyz
56 -0.879849 2 Cl dxy 62 0.767324 2 Cl dxy
28 -0.719699 1 C dyz 104 0.615096 4 Cl dxz
110 -0.504871 4 Cl dxz 59 0.476018 2 Cl dyz
55 -0.468939 2 Cl dxx 61 0.458766 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.527926D+00
MO Center= 9.8D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.985772 4 Cl dyz 104 0.918536 4 Cl dxz
110 -0.863206 4 Cl dxz 112 -0.847439 4 Cl dyz
59 -0.794533 2 Cl dyz 65 0.680967 2 Cl dyz
12 -0.576472 1 C py 55 0.559130 2 Cl dxx
10 -0.549863 1 C s 61 -0.526315 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544854D+00
MO Center= 6.4D-02, -3.7D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.772223 3 H s 10 1.687315 1 C s
35 -1.673927 2 Cl s 82 -1.674491 4 Cl s
66 0.908003 2 Cl dzz 56 -0.793593 2 Cl dxy
6 -0.732512 1 C s 108 0.712191 4 Cl dxx
62 0.684918 2 Cl dxy 69 -0.685781 3 H s
Vector 85 Occ=0.000000D+00 E= 2.571556D+00
MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.032427 4 Cl dxz 110 -0.864462 4 Cl dxz
35 -0.705884 2 Cl s 82 0.705661 4 Cl s
63 0.696914 2 Cl dxz 60 0.681245 2 Cl dzz
57 -0.677035 2 Cl dxz 106 -0.659335 4 Cl dyz
112 0.622490 4 Cl dyz 64 0.555704 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.718404D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.688940 1 C s 68 -1.260165 3 H s
14 -1.167278 1 C s 12 1.022737 1 C py
8 -0.976418 1 C py 7 -0.925265 1 C px
4 0.862442 1 C py 35 -0.734567 2 Cl s
82 -0.729705 4 Cl s 16 -0.715857 1 C py
Vector 87 Occ=0.000000D+00 E= 2.734419D+00
MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.767447 2 Cl s 82 -4.769004 4 Cl s
13 2.373521 1 C pz 111 1.280858 4 Cl dyy
34 -1.219326 2 Cl s 81 1.219798 4 Cl s
108 1.211199 4 Cl dxx 94 1.159279 4 Cl pz
11 -1.095315 1 C px 64 -1.078861 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.759098D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.106592 3 H s 35 -2.761607 2 Cl s
82 -2.760051 4 Cl s 10 2.228354 1 C s
11 1.699072 1 C px 12 -1.236791 1 C py
6 -1.142198 1 C s 13 1.077773 1 C pz
67 -1.030495 3 H s 63 0.940178 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.993648D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.610892 2 Cl s 82 -2.611311 4 Cl s
10 2.561263 1 C s 68 -2.503521 3 H s
94 1.997627 4 Cl pz 29 1.856345 1 C dzz
45 1.560701 2 Cl px 6 1.414049 1 C s
14 -1.301872 1 C s 91 -1.028339 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.187256D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.831646 1 C s 68 -2.665379 3 H s
35 -1.660614 2 Cl s 82 -1.660680 4 Cl s
14 -1.648408 1 C s 25 -1.565251 1 C dxy
19 1.281235 1 C dxy 26 0.908657 1 C dxz
28 -0.864390 1 C dyz 7 -0.745988 1 C px
Vector 91 Occ=0.000000D+00 E= 3.254466D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.454750 3 H s 6 -1.205028 1 C s
27 -1.179461 1 C dyy 11 1.087916 1 C px
29 -0.878586 1 C dzz 25 0.808498 1 C dxy
20 -0.796336 1 C dxz 35 -0.756827 2 Cl s
82 -0.757088 4 Cl s 18 -0.750538 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.257246D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.610310 1 C pz 94 1.338647 4 Cl pz
28 -1.153611 1 C dyz 45 -1.062155 2 Cl px
22 1.023934 1 C dyz 25 0.934682 1 C dxy
113 -0.929897 4 Cl dzz 5 -0.918921 1 C pz
29 0.915634 1 C dzz 26 0.853030 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.287523D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.335192 1 C dxz 9 1.157910 1 C pz
35 1.151361 2 Cl s 82 -1.151312 4 Cl s
22 -1.108791 1 C dyz 13 1.076241 1 C pz
94 1.005876 4 Cl pz 20 -0.930880 1 C dxz
45 -0.780988 2 Cl px 24 -0.749276 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.442009D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.765085 3 H s 10 2.682181 1 C s
6 -2.598182 1 C s 27 -1.915901 1 C dyy
24 -1.629112 1 C dxx 26 -1.614318 1 C dxz
8 -1.581938 1 C py 28 1.326106 1 C dyz
35 -1.276065 2 Cl s 82 -1.277091 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.462027D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.521472 2 Cl s 82 -1.521531 4 Cl s
113 0.932381 4 Cl dzz 9 -0.918694 1 C pz
20 -0.915934 1 C dxz 34 0.904744 2 Cl s
81 -0.905782 4 Cl s 23 -0.765391 1 C dzz
61 -0.768055 2 Cl dxx 51 -0.760201 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.467046D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.725605 1 C px 68 1.567058 3 H s
8 -1.416480 1 C py 94 1.185815 4 Cl pz
9 1.132566 1 C pz 113 -1.117290 4 Cl dzz
69 1.085907 3 H s 45 0.862281 2 Cl px
75 -0.857380 3 H py 3 -0.795861 1 C px
Vector 97 Occ=0.000000D+00 E= 3.918126D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.850482 3 H px 72 0.815001 3 H py
74 -0.697726 3 H px 75 -0.674207 3 H py
14 0.621599 1 C s 10 0.537340 1 C s
24 -0.400038 1 C dxx 51 -0.359007 2 Cl s
98 -0.359110 4 Cl s 11 0.356351 1 C px
Vector 98 Occ=0.000000D+00 E= 3.985143D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.152087 1 C pz 34 -1.107421 2 Cl s
81 1.107786 4 Cl s 73 1.075302 3 H pz
76 -1.053812 3 H pz 28 0.642146 1 C dyz
11 -0.531870 1 C px 22 -0.513024 1 C dyz
71 -0.496528 3 H px 74 0.486598 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484619D+00
MO Center= 1.6D-02, 2.3D-02, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.364566 2 Cl s 82 7.364125 4 Cl s
34 4.708366 2 Cl s 81 4.707930 4 Cl s
14 3.664180 1 C s 113 -3.079495 4 Cl dzz
61 -2.988748 2 Cl dxx 66 -2.984536 2 Cl dzz
108 -2.896837 4 Cl dxx 64 -2.877989 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.570333D+00
MO Center= 1.0D-01, -4.1D-02, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.221102 2 Cl s 82 -8.221617 4 Cl s
34 4.715459 2 Cl s 81 -4.715611 4 Cl s
108 3.105412 4 Cl dxx 111 3.112943 4 Cl dyy
64 -3.086108 2 Cl dyy 66 -3.038814 2 Cl dzz
61 -2.973267 2 Cl dxx 51 -2.868480 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.697105D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.570398 2 Cl s 82 2.571025 4 Cl s
10 -1.907035 1 C s 34 1.656138 2 Cl s
81 1.656399 4 Cl s 69 1.180792 3 H s
111 -0.993150 4 Cl dyy 64 -0.966199 2 Cl dyy
108 -0.966801 4 Cl dxx 19 -0.931189 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.576943D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677428 1 C s 10 6.600079 1 C s
18 -3.213583 1 C dxx 21 -3.208026 1 C dyy
23 -3.218359 1 C dzz 24 -2.501522 1 C dxx
27 -2.503546 1 C dyy 29 -2.509110 1 C dzz
2 -1.857629 1 C s 14 -1.633201 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433671D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.406281 2 Cl s 81 3.406530 4 Cl s
35 3.348008 2 Cl s 82 3.348362 4 Cl s
32 -2.229307 2 Cl s 79 -2.229481 4 Cl s
55 -1.805137 2 Cl dxx 58 -1.804495 2 Cl dyy
60 -1.803696 2 Cl dzz 102 -1.803240 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437019D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.532747 2 Cl s 82 -3.532554 4 Cl s
34 3.395155 2 Cl s 81 -3.394883 4 Cl s
32 -2.231076 2 Cl s 79 2.230902 4 Cl s
55 -1.823864 2 Cl dxx 58 -1.818844 2 Cl dyy
60 -1.820463 2 Cl dzz 107 1.827337 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588946D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.250751 2 Cl py 37 2.227431 2 Cl py
87 2.222282 4 Cl py 84 2.199252 4 Cl py
43 -1.579059 2 Cl py 90 -1.558990 4 Cl py
86 0.977348 4 Cl px 83 0.967247 4 Cl px
39 0.922245 2 Cl px 36 0.912704 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591568D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.322860 4 Cl px 83 2.299248 4 Cl px
89 -1.632351 4 Cl px 39 -1.533635 2 Cl px
41 -1.529482 2 Cl pz 36 -1.518135 2 Cl px
38 -1.513836 2 Cl pz 40 -1.110584 2 Cl py
37 -1.099367 2 Cl py 42 1.077999 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599343D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.332969 4 Cl py 84 2.311051 4 Cl py
40 -1.946789 2 Cl py 37 -1.928446 2 Cl py
90 -1.651128 4 Cl py 41 1.468353 2 Cl pz
38 1.454576 2 Cl pz 43 1.376190 2 Cl py
44 -1.041076 2 Cl pz 93 0.889100 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610895D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.240290 4 Cl px 83 2.221658 4 Cl px
41 1.935821 2 Cl pz 38 1.919580 2 Cl pz
89 -1.600267 4 Cl px 39 1.394369 2 Cl px
36 1.382934 2 Cl px 44 -1.379899 2 Cl pz
42 -0.999458 2 Cl px 87 -0.977905 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678368D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477738 4 Cl pz 88 2.481736 4 Cl pz
36 -1.933015 2 Cl px 39 -1.936071 2 Cl px
91 -1.888666 4 Cl pz 42 1.473563 2 Cl px
94 1.322617 4 Cl pz 38 1.226484 2 Cl pz
41 1.228483 2 Cl pz 45 -1.028057 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750464D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536661 4 Cl pz 88 2.525755 4 Cl pz
91 -2.009571 4 Cl pz 36 1.854322 2 Cl px
39 1.846261 2 Cl px 38 -1.555039 2 Cl pz
41 -1.548504 2 Cl pz 94 1.556020 4 Cl pz
42 -1.470797 2 Cl px 44 1.229062 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397777D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.711735 1 C s 6 5.342862 1 C s
2 -4.387405 1 C s 29 -2.779185 1 C dzz
24 -2.709599 1 C dxx 27 -2.665568 1 C dyy
18 -2.635495 1 C dxx 23 -2.642310 1 C dzz
21 -2.628336 1 C dyy 1 2.513854 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213416D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398892 2 Cl s 78 1.399030 4 Cl s
32 -1.246585 2 Cl s 79 -1.246708 4 Cl s
30 -1.099724 2 Cl s 77 -1.099832 4 Cl s
34 0.775629 2 Cl s 35 0.772424 2 Cl s
81 0.775701 4 Cl s 82 0.772522 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213693D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399252 2 Cl s 78 -1.399115 4 Cl s
32 -1.247953 2 Cl s 79 1.247831 4 Cl s
30 -1.099878 2 Cl s 77 1.099770 4 Cl s
35 0.806962 2 Cl s 82 -0.806900 4 Cl s
34 0.771477 2 Cl s 81 -0.771400 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027029D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653858 4 Cl s 77 0.411376 4 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027029D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653858 2 Cl s 30 0.411376 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065822D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566509 1 C s 2 0.453002 1 C s
10 0.050862 1 C s 6 0.031148 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844874D+00
MO Center= -3.0D-01, 1.6D-01, 1.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.572609 4 Cl s 79 0.463293 4 Cl s
78 -0.304499 4 Cl s 33 -0.226691 2 Cl s
32 -0.183391 2 Cl s 31 0.120536 2 Cl s
77 -0.113401 4 Cl s 30 0.044890 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844862D+00
MO Center= 5.8D-01, -2.9D-01, -8.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.572589 2 Cl s 32 0.463299 2 Cl s
31 -0.304500 2 Cl s 80 0.226641 4 Cl s
79 0.183406 4 Cl s 78 -0.120539 4 Cl s
30 -0.113401 2 Cl s 77 -0.044891 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570329D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.233445 4 Cl pz 88 0.334365 4 Cl pz
36 -0.071980 2 Cl px 38 0.051977 2 Cl pz
83 0.050322 4 Cl px 91 0.046084 4 Cl pz
37 0.034968 2 Cl py
Vector 7 Occ=1.000000D+00 E=-7.570320D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.930679 2 Cl px 38 -0.673347 2 Cl pz
37 -0.452072 2 Cl py 39 0.252292 2 Cl px
41 -0.182534 2 Cl pz 40 -0.122547 2 Cl py
85 0.095396 4 Cl pz 42 0.034845 2 Cl px
88 0.025871 4 Cl pz 44 -0.025143 2 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.563059D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.063549 4 Cl px 84 -0.633485 4 Cl py
86 0.288168 4 Cl px 87 -0.171643 4 Cl py
85 -0.043043 4 Cl pz 89 0.038291 4 Cl px
38 -0.027534 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.563051D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.035296 2 Cl pz 36 0.565689 2 Cl px
37 -0.377430 2 Cl py 41 0.280514 2 Cl pz
39 0.153272 2 Cl px 40 -0.102265 2 Cl py
44 0.037255 2 Cl pz 83 0.028259 4 Cl px
Vector 10 Occ=1.000000D+00 E=-7.561830D+00
MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.062082 4 Cl py 83 0.631498 4 Cl px
87 0.287745 4 Cl py 86 0.171088 4 Cl px
37 -0.074640 2 Cl py 36 -0.040074 2 Cl px
90 0.038607 4 Cl py 85 -0.026527 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561822D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.086737 2 Cl py 36 0.583557 2 Cl px
40 0.294424 2 Cl py 39 0.158100 2 Cl px
38 0.077285 2 Cl pz 84 0.072934 4 Cl py
83 0.043366 4 Cl px 43 0.039451 2 Cl py
Vector 12 Occ=1.000000D+00 E=-1.016165D+00
MO Center= -6.3D-02, 3.1D-02, -3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405387 2 Cl s 81 0.405491 4 Cl s
6 0.247520 1 C s 33 -0.236658 2 Cl s
80 -0.236719 4 Cl s 35 0.138146 2 Cl s
82 0.138187 4 Cl s 32 -0.122063 2 Cl s
79 -0.122094 4 Cl s 2 -0.093072 1 C s
Vector 13 Occ=1.000000D+00 E=-9.446421D-01
MO Center= 3.6D-02, -2.1D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482478 2 Cl s 81 -0.482387 4 Cl s
33 -0.280551 2 Cl s 80 0.280498 4 Cl s
35 0.180767 2 Cl s 82 -0.180733 4 Cl s
32 -0.144680 2 Cl s 79 0.144652 4 Cl s
9 -0.087349 1 C pz 51 0.080368 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.060874D-01
MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406132 1 C s 34 -0.255500 2 Cl s
81 -0.255506 4 Cl s 68 0.155501 3 H s
35 -0.151864 2 Cl s 82 -0.151865 4 Cl s
33 0.148731 2 Cl s 80 0.148734 4 Cl s
94 -0.136012 4 Cl pz 2 -0.129588 1 C s
Vector 15 Occ=1.000000D+00 E=-5.548152D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235625 2 Cl pz 94 -0.212532 4 Cl pz
68 -0.197321 3 H s 7 0.172672 1 C px
38 -0.151441 2 Cl pz 85 0.136415 4 Cl pz
8 -0.133949 1 C py 67 -0.125114 3 H s
3 0.115760 1 C px 9 0.111578 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.231558D-01
MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318579 4 Cl pz 45 0.293963 2 Cl px
9 0.211510 1 C pz 85 0.204546 4 Cl pz
36 -0.187005 2 Cl px 91 -0.151515 4 Cl pz
35 0.139002 2 Cl s 82 -0.138967 4 Cl s
42 0.138052 2 Cl px 97 -0.132219 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.546111D-01
MO Center= -6.6D-03, -2.2D-02, 2.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294094 2 Cl py 93 0.268551 4 Cl py
92 0.232652 4 Cl px 45 0.182847 2 Cl px
37 -0.177674 2 Cl py 49 0.161971 2 Cl py
84 -0.162637 4 Cl py 96 0.148652 4 Cl py
83 -0.142963 4 Cl px 43 0.131418 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.029739D-01
MO Center= 1.6D-02, 3.6D-03, 7.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.279959 4 Cl px 93 -0.230468 4 Cl py
45 0.229281 2 Cl px 47 0.223942 2 Cl pz
46 -0.204206 2 Cl py 95 0.182594 4 Cl px
83 -0.172763 4 Cl px 50 0.156038 2 Cl pz
96 -0.149371 4 Cl py 36 -0.143021 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.977536D-01
MO Center= 1.2D-01, -3.4D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408240 4 Cl py 46 -0.368771 2 Cl py
96 0.261504 4 Cl py 84 -0.248363 4 Cl py
49 -0.236694 2 Cl py 37 0.223626 2 Cl py
90 0.187785 4 Cl py 43 -0.168952 2 Cl py
47 0.145758 2 Cl pz 45 -0.103474 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.907191D-01
MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401778 4 Cl px 47 0.372373 2 Cl pz
95 -0.265891 4 Cl px 50 0.242582 2 Cl pz
83 0.241229 4 Cl px 38 -0.227524 2 Cl pz
89 -0.182646 4 Cl px 44 0.173220 2 Cl pz
45 0.173236 2 Cl px 94 0.122810 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.306353D-02
MO Center= -5.3D-01, -2.5D-03, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389382 1 C py 16 0.374259 1 C py
11 0.270762 1 C px 8 0.264932 1 C py
10 -0.242918 1 C s 15 0.238538 1 C px
96 -0.188898 4 Cl py 49 -0.187680 2 Cl py
4 0.177066 1 C py 7 0.175290 1 C px
Vector 22 Occ=0.000000D+00 E= 5.967104D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.381212 3 H s 14 -1.486974 1 C s
15 0.867613 1 C px 16 -0.840143 1 C py
17 0.600288 1 C pz 51 -0.534958 2 Cl s
98 -0.535300 4 Cl s 10 -0.352358 1 C s
54 -0.233722 2 Cl pz 97 -0.196648 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.525928D-02
MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.325653 1 C s 51 -3.512511 2 Cl s
98 -3.513002 4 Cl s 101 1.753194 4 Cl pz
15 1.742029 1 C px 52 1.239619 2 Cl px
54 -1.141288 2 Cl pz 17 0.955005 1 C pz
16 -0.634027 1 C py 53 -0.520532 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.744573D-02
MO Center= 8.4D-02, 2.7D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.101990 2 Cl s 98 -4.102054 4 Cl s
17 3.002348 1 C pz 101 2.007196 4 Cl pz
52 -1.642226 2 Cl px 15 -1.386297 1 C px
54 0.993192 2 Cl pz 16 0.712980 1 C py
53 0.645071 2 Cl py 35 -0.345696 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.884975D-02
MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.162015 1 C s 10 -2.142962 1 C s
70 -2.148979 3 H s 51 -0.941534 2 Cl s
98 -0.941027 4 Cl s 52 0.583916 2 Cl px
53 -0.548385 2 Cl py 101 0.549759 4 Cl pz
97 -0.458455 4 Cl pz 100 -0.450800 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.505128D-02
MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.932982 1 C s 51 -1.127485 2 Cl s
98 -1.127536 4 Cl s 15 0.886485 1 C px
100 0.531842 4 Cl py 52 0.523252 2 Cl px
53 0.474179 2 Cl py 10 -0.461020 1 C s
17 0.425905 1 C pz 99 0.411296 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.458054D-02
MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.207315 1 C pz 51 1.060996 2 Cl s
98 -1.061993 4 Cl s 52 0.697088 2 Cl px
99 -0.627413 4 Cl px 15 -0.557048 1 C px
101 -0.475929 4 Cl pz 53 -0.416482 2 Cl py
100 0.380703 4 Cl py 95 0.353181 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.252955D-02
MO Center= -1.9D-02, -6.8D-02, 7.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.363596 1 C s 51 -4.605328 2 Cl s
98 -4.605226 4 Cl s 15 3.011155 1 C px
17 1.680494 1 C pz 54 -1.467577 2 Cl pz
16 -1.223193 1 C py 10 -1.168489 1 C s
99 -1.126496 4 Cl px 101 0.691181 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.850801D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.331440 2 Cl py 100 -1.264855 4 Cl py
99 -0.686712 4 Cl px 52 0.557169 2 Cl px
49 -0.551425 2 Cl py 96 0.522931 4 Cl py
95 0.262012 4 Cl px 48 -0.206615 2 Cl px
51 0.170657 2 Cl s 98 -0.170615 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.070437D-01
MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.506171 2 Cl s 98 3.506527 4 Cl s
14 -2.976396 1 C s 15 -2.666661 1 C px
70 -2.648517 3 H s 10 -1.519106 1 C s
17 -1.199610 1 C pz 53 1.038285 2 Cl py
100 1.014093 4 Cl py 97 -0.686479 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.150789D-01
MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.190631 1 C s 10 1.381277 1 C s
15 -1.317899 1 C px 53 0.967667 2 Cl py
99 0.968838 4 Cl px 69 -0.955101 3 H s
16 -0.937636 1 C py 97 0.755374 4 Cl pz
54 0.741951 2 Cl pz 70 -0.688671 3 H s
Vector 32 Occ=0.000000D+00 E= 1.174458D-01
MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.980055 1 C pz 51 3.501146 2 Cl s
98 -3.502441 4 Cl s 15 -1.837528 1 C px
99 1.655074 4 Cl px 54 -1.574027 2 Cl pz
16 0.944822 1 C py 52 -0.854070 2 Cl px
100 -0.743293 4 Cl py 97 0.676014 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442851D-01
MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.707211 1 C s 70 -7.865207 3 H s
16 4.197532 1 C py 51 -2.775560 2 Cl s
98 -2.775150 4 Cl s 17 -1.784189 1 C pz
15 -1.704447 1 C px 53 -1.499792 2 Cl py
69 -1.425774 3 H s 101 1.396254 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.471497D-01
MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.517107 1 C pz 99 1.241666 4 Cl px
13 -1.115437 1 C pz 54 -0.986254 2 Cl pz
48 0.971815 2 Cl px 97 -0.943075 4 Cl pz
52 -0.860498 2 Cl px 15 -0.701555 1 C px
11 0.515099 1 C px 100 -0.469954 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.602044D-01
MO Center= -5.5D-02, -5.8D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.614582 1 C s 51 -11.350715 2 Cl s
98 -11.350437 4 Cl s 15 4.005294 1 C px
101 3.844687 4 Cl pz 52 2.904899 2 Cl px
35 2.734779 2 Cl s 82 2.734830 4 Cl s
54 -2.412346 2 Cl pz 17 2.382502 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.922445D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.746951 2 Cl s 98 -13.748849 4 Cl s
17 8.001837 1 C pz 101 4.291724 4 Cl pz
52 -3.920807 2 Cl px 15 -3.693920 1 C px
35 -3.490430 2 Cl s 82 3.490771 4 Cl s
16 1.899497 1 C py 53 1.547179 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.047522D-01
MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.761236 3 H s 16 -3.400291 1 C py
10 -3.119631 1 C s 70 2.393960 3 H s
15 2.174098 1 C px 51 -2.169771 2 Cl s
98 -2.168169 4 Cl s 17 1.810859 1 C pz
11 1.049898 1 C px 12 -0.985167 1 C py
Vector 38 Occ=0.000000D+00 E= 3.812737D-01
MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.418178 1 C s 10 3.286092 1 C s
69 -2.294534 3 H s 51 -1.896564 2 Cl s
98 -1.896737 4 Cl s 35 1.867557 2 Cl s
82 1.867952 4 Cl s 6 -1.395088 1 C s
16 1.274598 1 C py 101 1.276297 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.010781D-01
MO Center= -7.7D-02, 1.1D-01, -6.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.981401 2 Cl s 82 -1.980991 4 Cl s
97 1.390853 4 Cl pz 101 -1.353473 4 Cl pz
54 -1.225946 2 Cl pz 48 -0.975271 2 Cl px
50 0.948020 2 Cl pz 51 -0.902810 2 Cl s
98 0.902400 4 Cl s 17 0.733989 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.171557D-01
MO Center= -8.6D-02, -1.8D-01, 3.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.505566 1 C s 14 -6.650441 1 C s
6 -3.949144 1 C s 24 -2.207649 1 C dxx
27 -2.112727 1 C dyy 70 2.043783 3 H s
29 -2.016993 1 C dzz 97 1.690775 4 Cl pz
11 1.361818 1 C px 51 1.267716 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237781D-01
MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.638518 2 Cl py 112 -0.593866 4 Cl dyz
62 0.520621 2 Cl dxy 96 -0.500288 4 Cl py
28 0.470908 1 C dyz 53 -0.470969 2 Cl py
99 0.381792 4 Cl px 95 -0.375995 4 Cl px
100 0.334836 4 Cl py 110 -0.321235 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.507667D-01
MO Center= 7.5D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.401606 2 Cl s 82 2.401319 4 Cl s
51 -2.334658 2 Cl s 98 -2.334702 4 Cl s
16 -1.735925 1 C py 15 1.727052 1 C px
70 1.582313 3 H s 69 1.556023 3 H s
14 1.379577 1 C s 54 -1.300813 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.578124D-01
MO Center= 5.3D-01, 4.2D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.821622 1 C s 51 -1.945796 2 Cl s
98 -1.945778 4 Cl s 10 1.477252 1 C s
48 1.355619 2 Cl px 95 1.285915 4 Cl px
15 1.032308 1 C px 99 -0.827521 4 Cl px
35 0.795087 2 Cl s 82 0.794892 4 Cl s
Vector 44 Occ=0.000000D+00 E= 4.589912D-01
MO Center= 1.0D-02, 8.8D-02, -1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.764216 1 C s 35 -1.721487 2 Cl s
82 -1.721432 4 Cl s 97 1.366759 4 Cl pz
49 -1.073546 2 Cl py 50 -0.861414 2 Cl pz
101 -0.696677 4 Cl pz 48 0.646026 2 Cl px
34 0.585037 2 Cl s 81 0.585043 4 Cl s
Vector 45 Occ=0.000000D+00 E= 4.623578D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.469398 2 Cl s 98 -2.470799 4 Cl s
50 1.463615 2 Cl pz 13 1.329060 1 C pz
97 1.120638 4 Cl pz 17 1.112548 1 C pz
95 -0.819648 4 Cl px 99 0.742203 4 Cl px
52 -0.721005 2 Cl px 11 -0.613672 1 C px
Vector 46 Occ=0.000000D+00 E= 4.703509D-01
MO Center= -2.5D-01, 5.5D-02, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.380388 1 C s 70 -3.338839 3 H s
69 -2.536092 3 H s 16 1.824387 1 C py
51 -1.358388 2 Cl s 98 -1.357190 4 Cl s
15 -1.064234 1 C px 17 -0.925409 1 C pz
10 -0.821692 1 C s 6 0.634761 1 C s
Vector 47 Occ=0.000000D+00 E= 4.766601D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.783030 1 C pz 48 -1.581015 2 Cl px
97 1.487330 4 Cl pz 49 1.137190 2 Cl py
95 0.964269 4 Cl px 11 -0.823141 1 C px
96 -0.819938 4 Cl py 99 -0.786568 4 Cl px
100 0.664628 4 Cl py 52 0.638448 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.887584D-01
MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.109309 2 Cl px 95 -0.958619 4 Cl px
96 -0.879060 4 Cl py 49 0.801608 2 Cl py
99 0.706779 4 Cl px 52 -0.652049 2 Cl px
53 -0.619115 2 Cl py 65 -0.596452 2 Cl dyz
100 0.590824 4 Cl py 109 0.480193 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122255D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.227841 1 C s 51 -3.826147 2 Cl s
98 -3.825645 4 Cl s 14 3.085963 1 C s
70 2.350266 3 H s 15 2.066310 1 C px
35 1.992848 2 Cl s 82 1.992199 4 Cl s
6 -1.490669 1 C s 16 -1.262073 1 C py
Vector 50 Occ=0.000000D+00 E= 5.335383D-01
MO Center= 6.5D-02, -1.2D-03, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.552309 2 Cl s 98 -5.553408 4 Cl s
35 -3.101127 2 Cl s 82 3.101412 4 Cl s
17 2.431877 1 C pz 101 1.502397 4 Cl pz
13 1.327349 1 C pz 34 1.269346 2 Cl s
81 -1.269477 4 Cl s 52 -1.250982 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.434717D-01
MO Center= -2.2D-01, -7.4D-03, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.718493 1 C s 12 -0.986515 1 C py
16 0.892546 1 C py 70 -0.880741 3 H s
68 0.777347 3 H s 10 -0.578469 1 C s
35 0.581185 2 Cl s 82 0.580067 4 Cl s
64 -0.452181 2 Cl dyy 112 0.401327 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.442128D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.939801 2 Cl py 96 -0.899349 4 Cl py
51 0.872607 2 Cl s 98 -0.873481 4 Cl s
65 0.800986 2 Cl dyz 100 0.519314 4 Cl py
35 -0.486730 2 Cl s 82 0.488075 4 Cl s
52 -0.447801 2 Cl px 93 0.440554 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.607958D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.482376 1 C s 14 -7.722038 1 C s
35 -4.280443 2 Cl s 82 -4.280001 4 Cl s
51 4.163764 2 Cl s 98 4.163986 4 Cl s
69 -4.055381 3 H s 6 -2.591295 1 C s
11 -1.812976 1 C px 29 -1.638351 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.923952D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.664287 1 C s 69 -2.184800 3 H s
12 1.921643 1 C py 35 1.907036 2 Cl s
82 1.907055 4 Cl s 10 1.732596 1 C s
51 -1.515310 2 Cl s 98 -1.515077 4 Cl s
52 0.712102 2 Cl px 34 -0.695801 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.402971D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.866468 1 C s 35 8.604980 2 Cl s
82 8.602674 4 Cl s 10 -6.695568 1 C s
51 -5.615064 2 Cl s 98 -5.613315 4 Cl s
34 -2.880669 2 Cl s 81 -2.879840 4 Cl s
6 2.254106 1 C s 11 -2.245942 1 C px
Vector 56 Occ=0.000000D+00 E= 6.464577D-01
MO Center= -3.3D-02, 1.9D-03, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.184272 2 Cl s 82 -9.187607 4 Cl s
51 -6.635416 2 Cl s 98 6.637709 4 Cl s
17 -3.465164 1 C pz 34 -3.225691 2 Cl s
81 3.226797 4 Cl s 13 2.302627 1 C pz
101 -2.219983 4 Cl pz 61 -1.882677 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.189851D-01
MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533095 2 Cl s 82 -3.533036 4 Cl s
51 -2.997598 2 Cl s 98 2.997654 4 Cl s
17 -2.193873 1 C pz 13 2.011198 1 C pz
52 1.130142 2 Cl px 95 1.129232 4 Cl px
34 -1.028431 2 Cl s 48 -1.025704 2 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924692D-01
MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.282264 1 C py 68 -2.117461 3 H s
70 1.574793 3 H s 16 -1.512401 1 C py
14 -1.232401 1 C s 10 1.194176 1 C s
112 0.990269 4 Cl dyz 13 -0.931349 1 C pz
35 0.890064 2 Cl s 82 0.890709 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.315415D-01
MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.997692 2 Cl s 82 1.996089 4 Cl s
14 1.834041 1 C s 6 -1.751670 1 C s
10 1.475254 1 C s 68 1.422110 3 H s
11 1.138107 1 C px 27 -1.118353 1 C dyy
24 -0.952065 1 C dxx 34 -0.903520 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.907615D-01
MO Center= -1.4D-01, 4.2D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.295439 2 Cl s 82 -4.294691 4 Cl s
34 -1.791842 2 Cl s 81 1.791636 4 Cl s
51 -1.535809 2 Cl s 98 1.535672 4 Cl s
111 1.394443 4 Cl dyy 64 -1.284025 2 Cl dyy
108 1.279018 4 Cl dxx 97 1.249274 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.277134D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.070477 1 C s 35 -4.855717 2 Cl s
82 -4.855598 4 Cl s 11 2.572485 1 C px
14 -2.158273 1 C s 34 1.499200 2 Cl s
81 1.499186 4 Cl s 51 1.398965 2 Cl s
98 1.398869 4 Cl s 97 1.280098 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.609235D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.106404 2 Cl s 82 -4.108226 4 Cl s
13 2.080306 1 C pz 34 -1.348086 2 Cl s
81 1.348658 4 Cl s 51 -1.202848 2 Cl s
98 1.203313 4 Cl s 48 -1.095123 2 Cl px
64 -1.057266 2 Cl dyy 97 1.009255 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.071885D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.263161 1 C s 35 -3.827711 2 Cl s
82 -3.828447 4 Cl s 14 -3.455801 1 C s
25 -2.093650 1 C dxy 68 -1.829805 3 H s
6 -1.409571 1 C s 34 1.233158 2 Cl s
81 1.233375 4 Cl s 24 -1.176691 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.167556D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.672957 1 C s 35 -4.658927 2 Cl s
82 -4.657137 4 Cl s 14 -3.883210 1 C s
27 -2.782965 1 C dyy 6 -2.074486 1 C s
11 1.914563 1 C px 51 1.867642 2 Cl s
98 1.867193 4 Cl s 12 -1.300461 1 C py
Vector 65 Occ=0.000000D+00 E= 1.203031D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.973990 2 Cl s 82 -4.975852 4 Cl s
13 4.128206 1 C pz 11 -1.905465 1 C px
26 1.709484 1 C dxz 97 1.594407 4 Cl pz
48 -1.353664 2 Cl px 34 -1.286021 2 Cl s
81 1.286429 4 Cl s 28 1.060400 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.255234D+00
MO Center= -3.8D-01, 8.5D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.861717 1 C s 26 -2.540799 1 C dxz
68 2.095969 3 H s 35 -2.048225 2 Cl s
82 -2.047103 4 Cl s 24 -2.030538 1 C dxx
27 -1.833450 1 C dyy 6 -1.802966 1 C s
69 -1.531254 3 H s 28 1.384428 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342773D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.021505 1 C dyz 26 -1.808251 1 C dxz
29 -1.799691 1 C dzz 25 -1.757918 1 C dxy
76 -1.269090 3 H pz 24 1.219555 1 C dxx
63 1.137179 2 Cl dxz 113 1.138020 4 Cl dzz
94 -1.039892 4 Cl pz 13 -0.910583 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412309D+00
MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.372373 1 C s 68 4.223643 3 H s
6 -4.156739 1 C s 29 -3.600056 1 C dzz
24 -3.365479 1 C dxx 27 -3.277921 1 C dyy
25 2.112806 1 C dxy 75 -1.901284 3 H py
69 1.808062 3 H s 35 1.708384 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504170D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.077983 1 C s 68 -2.896521 3 H s
14 -2.768528 1 C s 29 -2.710071 1 C dzz
69 -2.540361 3 H s 24 -1.991208 1 C dxx
27 -1.597533 1 C dyy 11 -1.465578 1 C px
12 1.470535 1 C py 26 1.360882 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.754891D+00
MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.440276 2 Cl s 82 -11.440302 4 Cl s
51 -5.084831 2 Cl s 98 5.085089 4 Cl s
61 -3.584364 2 Cl dxx 64 -3.571646 2 Cl dyy
113 3.573735 4 Cl dzz 108 3.543037 4 Cl dxx
111 3.558323 4 Cl dyy 66 -3.519157 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774588D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.121805 2 Cl s 82 11.122348 4 Cl s
14 7.091224 1 C s 10 -5.477436 1 C s
51 -4.412314 2 Cl s 98 -4.412727 4 Cl s
113 -3.653787 4 Cl dzz 61 -3.549833 2 Cl dxx
66 -3.545188 2 Cl dzz 64 -3.430336 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258325D+00
MO Center= 6.4D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.313132 2 Cl py 93 -1.273986 4 Cl py
43 1.240368 2 Cl py 90 1.202796 4 Cl py
49 0.725934 2 Cl py 96 0.718387 4 Cl py
92 -0.613637 4 Cl px 89 0.585371 4 Cl px
14 -0.544240 1 C s 45 -0.537122 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270921D+00
MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.437798 4 Cl px 89 1.340684 4 Cl px
47 1.086874 2 Cl pz 44 -0.960124 2 Cl pz
95 0.923389 4 Cl px 42 -0.828531 2 Cl px
45 0.817361 2 Cl px 48 -0.633443 2 Cl px
50 -0.622831 2 Cl pz 46 0.604605 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308672D+00
MO Center= 2.3D-01, -4.3D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.453917 4 Cl py 90 -1.306971 4 Cl py
46 -1.162528 2 Cl py 43 1.082264 2 Cl py
47 0.922201 2 Cl pz 96 -0.828689 4 Cl py
44 -0.773070 2 Cl pz 49 0.691776 2 Cl py
84 0.510456 4 Cl py 50 -0.500807 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321783D+00
MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.248686 4 Cl px 89 -1.131729 4 Cl px
47 1.083629 2 Cl pz 44 -1.027547 2 Cl pz
68 0.887466 3 H s 45 0.792625 2 Cl px
95 -0.696906 4 Cl px 50 -0.669020 2 Cl pz
42 -0.662655 2 Cl px 93 -0.615094 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365786D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.259609 4 Cl pz 45 -1.054096 2 Cl px
91 -1.049040 4 Cl pz 42 0.886333 2 Cl px
97 -0.652121 4 Cl pz 46 0.611885 2 Cl py
57 -0.582718 2 Cl dxz 13 0.570740 1 C pz
43 -0.518205 2 Cl py 48 0.514249 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.383035D+00
MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.852660 1 C s 68 1.215271 3 H s
103 0.869179 4 Cl dxy 45 0.753882 2 Cl px
94 0.705150 4 Cl pz 56 0.638493 2 Cl dxy
42 -0.628137 2 Cl px 69 -0.594942 3 H s
91 -0.589853 4 Cl pz 109 -0.559699 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398983D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923292 2 Cl dyz 103 0.657543 4 Cl dxy
65 -0.624887 2 Cl dyz 105 -0.594371 4 Cl dyy
68 0.535002 3 H s 102 0.528378 4 Cl dxx
109 -0.433341 4 Cl dxy 111 0.424782 4 Cl dyy
57 0.415814 2 Cl dxz 58 -0.399647 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402596D+00
MO Center= 7.2D-02, -3.5D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.152929 2 Cl dyz 103 -0.951651 4 Cl dxy
65 -0.732352 2 Cl dyz 109 0.619558 4 Cl dxy
105 0.429420 4 Cl dyy 56 0.400512 2 Cl dxy
93 -0.400758 4 Cl py 102 -0.402055 4 Cl dxx
46 0.395366 2 Cl py 57 0.386621 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.412992D+00
MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.809168 2 Cl s 98 -0.809081 4 Cl s
94 -0.801547 4 Cl pz 17 0.701240 1 C pz
103 -0.702096 4 Cl dxy 47 -0.643378 2 Cl pz
57 -0.638877 2 Cl dxz 63 0.561273 2 Cl dxz
91 0.559550 4 Cl pz 56 0.540285 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.461371D+00
MO Center= -8.4D-03, 8.0D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.443092 1 C s 35 -0.994038 2 Cl s
82 -0.993924 4 Cl s 57 -0.907378 2 Cl dxz
94 -0.871745 4 Cl pz 68 -0.853679 3 H s
70 0.704402 3 H s 103 0.689614 4 Cl dxy
45 -0.675484 2 Cl px 91 0.654370 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494269D+00
MO Center= 1.2D-01, -6.5D-02, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.156284 4 Cl dyz 112 -1.042514 4 Cl dyz
56 -0.883509 2 Cl dxy 62 0.768091 2 Cl dxy
28 -0.721063 1 C dyz 104 0.610740 4 Cl dxz
110 -0.500567 4 Cl dxz 59 0.470673 2 Cl dyz
55 -0.467864 2 Cl dxx 61 0.459493 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.532053D+00
MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.039726 4 Cl dyz 112 -0.892121 4 Cl dyz
104 0.871797 4 Cl dxz 110 -0.820778 4 Cl dxz
59 -0.806875 2 Cl dyz 65 0.694897 2 Cl dyz
10 -0.631935 1 C s 12 -0.543771 1 C py
61 -0.536315 2 Cl dxx 55 0.532917 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.547075D+00
MO Center= 8.8D-02, -3.2D-02, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.734977 3 H s 10 1.698834 1 C s
35 -1.650743 2 Cl s 82 -1.651287 4 Cl s
66 0.929782 2 Cl dzz 56 -0.778651 2 Cl dxy
6 -0.716589 1 C s 104 0.712461 4 Cl dxz
108 0.702257 4 Cl dxx 110 -0.692793 4 Cl dxz
Vector 85 Occ=0.000000D+00 E= 2.571394D+00
MO Center= 1.4D-01, -4.1D-02, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.038552 4 Cl dxz 110 -0.869176 4 Cl dxz
60 0.689902 2 Cl dzz 35 -0.677264 2 Cl s
63 0.679599 2 Cl dxz 82 0.677051 4 Cl s
57 -0.661242 2 Cl dxz 106 -0.654651 4 Cl dyz
112 0.618693 4 Cl dyz 64 0.552056 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.737506D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.724627 2 Cl s 82 -4.725016 4 Cl s
13 2.344107 1 C pz 111 1.278765 4 Cl dyy
34 -1.213497 2 Cl s 81 1.213663 4 Cl s
108 1.202811 4 Cl dxx 94 1.158674 4 Cl pz
11 -1.081909 1 C px 64 -1.077413 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765438D+00
MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.223596 3 H s 12 -1.592860 1 C py
35 -1.217932 2 Cl s 82 -1.214875 4 Cl s
67 -1.140728 3 H s 70 -1.065119 3 H s
16 0.981336 1 C py 6 -0.904303 1 C s
7 0.905177 1 C px 11 0.905084 1 C px
Vector 88 Occ=0.000000D+00 E= 2.782483D+00
MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.796361 1 C s 35 -2.662336 2 Cl s
82 -2.663008 4 Cl s 11 1.497815 1 C px
68 1.258985 3 H s 8 -1.114582 1 C py
14 -1.034571 1 C s 63 0.852580 2 Cl dxz
51 0.789478 2 Cl s 98 0.789617 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.020909D+00
MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.659575 3 H s 35 2.270363 2 Cl s
82 2.270692 4 Cl s 10 -2.151620 1 C s
94 -1.987034 4 Cl pz 29 -1.929789 1 C dzz
6 -1.564901 1 C s 45 -1.557048 2 Cl px
14 1.150007 1 C s 91 1.019142 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.259558D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.278292 3 H s 10 -2.353632 1 C s
25 1.714299 1 C dxy 14 1.619798 1 C s
35 1.426267 2 Cl s 82 1.426935 4 Cl s
19 -1.160670 1 C dxy 26 -1.037147 1 C dxz
28 1.034995 1 C dyz 7 0.847864 1 C px
Vector 91 Occ=0.000000D+00 E= 3.277641D+00
MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.004640 1 C pz 94 1.670787 4 Cl pz
26 1.387349 1 C dxz 45 -1.319790 2 Cl px
13 1.234437 1 C pz 5 -1.148156 1 C pz
29 1.077421 1 C dzz 113 -1.063545 4 Cl dzz
7 -0.925241 1 C px 63 -0.908164 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.330641D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.157846 3 H s 27 -1.214461 1 C dyy
6 -1.154254 1 C s 11 1.122904 1 C px
10 1.061143 1 C s 35 -0.976729 2 Cl s
82 -0.976715 4 Cl s 20 -0.799055 1 C dxz
18 -0.768384 1 C dxx 29 -0.756338 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357580D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.488601 1 C dyz 28 -1.166214 1 C dyz
20 0.908174 1 C dxz 35 -0.848215 2 Cl s
82 0.848484 4 Cl s 26 -0.688576 1 C dxz
13 -0.481612 1 C pz 19 -0.451798 1 C dxy
18 -0.438254 1 C dxx 25 0.362217 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.475566D+00
MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.386971 3 H s 8 -2.029417 1 C py
6 -1.964073 1 C s 7 1.956197 1 C px
10 1.919450 1 C s 27 -1.545014 1 C dyy
26 -1.475485 1 C dxz 9 1.385350 1 C pz
28 1.330795 1 C dyz 75 -1.291556 3 H py
Vector 95 Occ=0.000000D+00 E= 3.496373D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.647814 2 Cl s 82 -1.649336 4 Cl s
20 -0.957353 1 C dxz 113 0.909591 4 Cl dzz
34 0.897659 2 Cl s 81 -0.898356 4 Cl s
9 -0.843125 1 C pz 23 -0.776576 1 C dzz
51 -0.776282 2 Cl s 98 0.776884 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513846D+00
MO Center= -5.2D-01, 1.9D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.520019 1 C s 6 -1.536079 1 C s
35 -1.543457 2 Cl s 82 -1.542151 4 Cl s
113 1.256764 4 Cl dzz 24 -1.239132 1 C dxx
27 -1.137353 1 C dyy 68 1.116452 3 H s
94 -1.021033 4 Cl pz 20 0.911590 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.964893D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.834694 3 H px 72 0.808643 3 H py
74 -0.700285 3 H px 14 0.662636 1 C s
75 -0.658904 3 H py 10 0.438081 1 C s
24 -0.394245 1 C dxx 21 -0.384687 1 C dyy
51 -0.384147 2 Cl s 98 -0.384256 4 Cl s
Vector 98 Occ=0.000000D+00 E= 4.022835D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.147850 2 Cl s 81 1.148234 4 Cl s
13 1.132352 1 C pz 73 1.068765 3 H pz
76 -1.050270 3 H pz 28 0.664353 1 C dyz
22 -0.542420 1 C dyz 11 -0.522762 1 C px
71 -0.493510 3 H px 74 0.484964 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494083D+00
MO Center= 6.4D-02, -1.0D-02, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.491897 2 Cl s 82 7.491221 4 Cl s
34 4.823640 2 Cl s 81 4.823056 4 Cl s
14 3.699365 1 C s 113 -3.106599 4 Cl dzz
61 -3.026989 2 Cl dxx 66 -3.029101 2 Cl dzz
108 -2.949187 4 Cl dxx 64 -2.929035 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.575178D+00
MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.194622 2 Cl s 82 -8.195432 4 Cl s
34 4.704345 2 Cl s 81 -4.704690 4 Cl s
108 3.094551 4 Cl dxx 111 3.102335 4 Cl dyy
64 -3.074879 2 Cl dyy 66 -3.028616 2 Cl dzz
61 -2.961161 2 Cl dxx 51 -2.858379 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.759125D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.999490 2 Cl s 82 1.999951 4 Cl s
10 -1.757653 1 C s 34 1.282854 2 Cl s
81 1.283036 4 Cl s 69 1.207680 3 H s
19 -0.984590 1 C dxy 72 0.836456 3 H py
111 -0.767076 4 Cl dyy 22 -0.744879 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.640654D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.675041 1 C s 10 6.561076 1 C s
18 -3.208141 1 C dxx 21 -3.204080 1 C dyy
23 -3.210511 1 C dzz 24 -2.486929 1 C dxx
27 -2.488376 1 C dyy 29 -2.494956 1 C dzz
2 -1.847729 1 C s 14 -1.638998 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433752D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407127 2 Cl s 81 3.407362 4 Cl s
35 3.347801 2 Cl s 82 3.348142 4 Cl s
32 -2.229256 2 Cl s 79 -2.229422 4 Cl s
55 -1.805358 2 Cl dxx 58 -1.804859 2 Cl dyy
60 -1.803899 2 Cl dzz 102 -1.803541 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437117D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533645 2 Cl s 82 -3.533464 4 Cl s
34 3.396002 2 Cl s 81 -3.395743 4 Cl s
32 -2.231006 2 Cl s 79 2.230840 4 Cl s
55 -1.824184 2 Cl dxx 58 -1.819311 2 Cl dyy
60 -1.820744 2 Cl dzz 107 1.827510 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589921D+01
MO Center= 1.5D-01, -6.3D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.255831 2 Cl py 37 2.232438 2 Cl py
87 2.229522 4 Cl py 84 2.206384 4 Cl py
43 -1.582562 2 Cl py 90 -1.563919 4 Cl py
86 0.959946 4 Cl px 83 0.949964 4 Cl px
39 0.909189 2 Cl px 36 0.899698 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592129D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361256 4 Cl px 83 2.337241 4 Cl px
89 -1.659298 4 Cl px 41 -1.619322 2 Cl pz
38 -1.602833 2 Cl pz 39 -1.524709 2 Cl px
36 -1.509231 2 Cl px 44 1.138143 2 Cl pz
42 1.071145 2 Cl px 40 -0.988700 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599830D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372336 4 Cl py 84 2.349982 4 Cl py
40 -2.013020 2 Cl py 37 -1.993979 2 Cl py
90 -1.678640 4 Cl py 43 1.422651 2 Cl py
41 1.369194 2 Cl pz 38 1.356404 2 Cl pz
44 -0.971279 2 Cl pz 93 0.903373 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610969D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.247788 4 Cl px 83 2.229056 4 Cl px
41 1.935358 2 Cl pz 38 1.919105 2 Cl pz
89 -1.605442 4 Cl px 39 1.401632 2 Cl px
36 1.390107 2 Cl px 44 -1.379510 2 Cl pz
42 -1.004499 2 Cl px 87 -0.960622 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678056D+01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477604 4 Cl pz 88 2.481629 4 Cl pz
36 -1.935073 2 Cl px 39 -1.938175 2 Cl px
91 -1.888533 4 Cl pz 42 1.474981 2 Cl px
94 1.322532 4 Cl pz 38 1.225837 2 Cl pz
41 1.227843 2 Cl pz 45 -1.028781 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750174D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536505 4 Cl pz 88 2.525622 4 Cl pz
91 -2.009420 4 Cl pz 36 1.855303 2 Cl px
39 1.847275 2 Cl px 38 -1.555291 2 Cl pz
41 -1.548770 2 Cl pz 94 1.555976 4 Cl pz
42 -1.471445 2 Cl px 44 1.229224 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404282D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729481 1 C s 6 5.358649 1 C s
2 -4.391889 1 C s 29 -2.784970 1 C dzz
24 -2.715470 1 C dxx 27 -2.671691 1 C dyy
18 -2.642533 1 C dxx 23 -2.649507 1 C dzz
21 -2.635136 1 C dyy 1 2.513411 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213433D+02
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398900 2 Cl s 78 1.399023 4 Cl s
32 -1.246585 2 Cl s 79 -1.246695 4 Cl s
30 -1.099729 2 Cl s 77 -1.099825 4 Cl s
34 0.775625 2 Cl s 35 0.772413 2 Cl s
81 0.775689 4 Cl s 82 0.772501 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213710D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399246 2 Cl s 78 -1.399123 4 Cl s
32 -1.247940 2 Cl s 79 1.247831 4 Cl s
30 -1.099872 2 Cl s 77 1.099775 4 Cl s
35 0.806959 2 Cl s 82 -0.806906 4 Cl s
34 0.771467 2 Cl s 81 -0.771397 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.997 0.997 0.987 0.987 0.981 0.981 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.998 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.948
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.983
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.959 0.960 0.955 0.845 0.870 0.994 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.876 0.861 0.992 0.949 0.992 0.998 0.988 0.936
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.996 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.995 1.000 0.767 1.000 0.768 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03450753 y = -0.02372568 z = 0.02158374
moments of inertia (a.u.)
------------------
460.570166496110 57.357094500594 181.064827434085
57.357094500594 546.745989151125 -94.103114819491
181.064827434085 -94.103114819491 144.858855587638
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.223911 0.354233 -0.600164 0.022021
1 0 1 0 0.258969 0.124538 0.142361 -0.007930
1 0 0 1 -0.164786 0.133621 -0.311146 0.012740
2 2 0 0 -22.803068 -42.506260 -39.457180 59.160372
2 1 1 0 -0.945130 14.405053 14.696482 -30.046665
2 1 0 1 0.395574 43.292142 43.227893 -86.124461
2 0 2 0 -23.249901 -20.310240 -18.797921 15.858260
2 0 1 1 -0.418315 -22.643030 -22.146138 44.370853
2 0 0 2 -22.891592 -118.313435 -115.422787 210.844630
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.119106 0.358993 -0.601881 0.000158 0.000402 -0.000002
2 Cl 1.402032 -0.698904 -2.309387 0.000017 -0.000140 -0.000015
3 H -2.320199 1.743166 -1.485234 -0.000151 -0.000139 -0.000042
4 Cl -0.869276 0.469195 2.609931 -0.000023 -0.000122 0.000060
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.53 |
----------------------------------------
| WALL | 0.01 | 6.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -959.03100402 -1.6D-06 0.00007 0.00004 0.00100 0.00187 84.1
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 1.70579 0.00007
2 Stretch 1 3 1.07657 0.00001
3 Stretch 1 4 1.70575 0.00005
4 Bend 2 1 3 117.06735 0.00003
5 Bend 2 1 4 118.58134 -0.00004
6 Bend 3 1 4 117.07395 0.00003
7 Torsion 2 1 3 4 -149.83354 -0.00002
8 Torsion 2 1 4 3 149.36469 0.00004
9 Torsion 3 1 2 4 149.36669 0.00004
10 Torsion 2 4 1 3 -149.36469 -0.00004
11 Torsion 3 2 1 4 -149.36669 -0.00004
12 Torsion 2 3 1 4 149.83354 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=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 84.2
Time prior to 1st pass: 84.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0310042415 -1.08D+03 5.98D-06 2.23D-07 86.5
5.41D-06 1.96D-07
d= 0,ls=0.0,diis 2 -959.0310044469 -2.05D-07 2.15D-06 1.49D-08 88.9
1.48D-06 1.17D-08
Total DFT energy = -959.031004446909
One electron energy = -1572.469808828282
Coulomb energy = 549.749742304765
Exchange-Corr. energy = -62.198149490338
Nuclear repulsion energy = 125.887211566945
Numeric. integr. density = 40.999999413204
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027040D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.652775 4 Cl s 77 0.410685 4 Cl s
31 -0.039499 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027040D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.652775 2 Cl s 30 0.410685 2 Cl s
78 0.039500 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066682D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566541 1 C s 2 0.453591 1 C s
10 0.048167 1 C s 6 0.029059 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845294D+00
MO Center= -5.0D-02, 3.7D-02, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.499629 4 Cl s 79 0.404346 4 Cl s
33 -0.359997 2 Cl s 32 -0.291332 2 Cl s
78 -0.265718 4 Cl s 31 0.191452 2 Cl s
77 -0.098958 4 Cl s 30 0.071300 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845287D+00
MO Center= 3.3D-01, -1.6D-01, -3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.499599 2 Cl s 32 0.404355 2 Cl s
80 0.359956 4 Cl s 79 0.291345 4 Cl s
31 -0.265720 2 Cl s 78 -0.191454 4 Cl s
30 -0.098959 2 Cl s 77 -0.071301 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.569978D+00
MO Center= -3.7D-01, 2.0D-01, 1.2D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.172397 4 Cl pz 88 0.317805 4 Cl pz
36 -0.272689 2 Cl px 38 0.174589 2 Cl pz
84 0.161607 4 Cl py 83 0.148175 4 Cl px
37 0.073983 2 Cl py 39 -0.073912 2 Cl px
41 0.047320 2 Cl pz 87 0.043806 4 Cl py
Vector 7 Occ=1.000000D+00 E=-7.569976D+00
MO Center= 6.6D-01, -3.3D-01, -1.0D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.979053 2 Cl px 38 -0.627266 2 Cl pz
85 0.326532 4 Cl pz 37 -0.265726 2 Cl py
39 0.265397 2 Cl px 41 -0.170040 2 Cl pz
88 0.088525 4 Cl pz 40 -0.072035 2 Cl py
84 0.045018 4 Cl py 83 0.041168 4 Cl px
Vector 8 Occ=1.000000D+00 E=-7.565446D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.005744 4 Cl py 83 0.679005 4 Cl px
87 0.272539 4 Cl py 85 -0.224106 4 Cl pz
86 0.183999 4 Cl px 37 0.101939 2 Cl py
88 -0.060732 4 Cl pz 36 0.042200 2 Cl px
90 0.036156 4 Cl py 40 0.027622 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.565444D+00
MO Center= 7.3D-01, -3.6D-01, -1.2D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.117522 2 Cl py 36 0.461664 2 Cl px
40 0.302831 2 Cl py 38 0.246585 2 Cl pz
39 0.125101 2 Cl px 84 -0.091824 4 Cl py
41 0.066821 2 Cl pz 83 -0.061892 4 Cl px
43 0.040273 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563412D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.021293 4 Cl px 84 -0.696861 4 Cl py
86 0.276720 4 Cl px 87 -0.188816 4 Cl py
38 -0.062141 2 Cl pz 89 0.036751 4 Cl px
85 -0.033020 4 Cl pz 36 -0.032387 2 Cl px
37 0.027011 2 Cl py 90 -0.025058 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563410D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.022509 2 Cl pz 36 0.533950 2 Cl px
37 -0.446229 2 Cl py 41 0.277051 2 Cl pz
39 0.144673 2 Cl px 40 -0.120906 2 Cl py
83 0.061990 4 Cl px 84 -0.042369 4 Cl py
44 0.036778 2 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.031503D+00
MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391704 2 Cl s 81 0.391733 4 Cl s
6 0.289942 1 C s 33 -0.228139 2 Cl s
80 -0.228156 4 Cl s 35 0.126565 2 Cl s
82 0.126576 4 Cl s 32 -0.117700 2 Cl s
79 -0.117709 4 Cl s 2 -0.104392 1 C s
Vector 13 Occ=1.000000D+00 E=-9.516210D-01
MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481547 2 Cl s 81 -0.481522 4 Cl s
33 -0.279304 2 Cl s 80 0.279289 4 Cl s
35 0.174849 2 Cl s 82 -0.174840 4 Cl s
32 -0.144168 2 Cl s 79 0.144160 4 Cl s
9 -0.095753 1 C pz 51 0.081544 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.349949D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.420777 1 C s 34 -0.274512 2 Cl s
81 -0.274513 4 Cl s 35 -0.170377 2 Cl s
82 -0.170377 4 Cl s 10 0.163301 1 C s
33 0.161930 2 Cl s 80 0.161930 4 Cl s
2 -0.134388 1 C s 68 0.129627 3 H s
Vector 15 Occ=1.000000D+00 E=-5.685982D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219407 2 Cl pz 94 -0.200367 4 Cl pz
68 -0.191567 3 H s 7 0.173355 1 C px
8 -0.167717 1 C py 38 -0.141899 2 Cl pz
85 0.129323 4 Cl pz 67 -0.125966 3 H s
9 0.119881 1 C pz 3 0.113080 1 C px
Vector 16 Occ=1.000000D+00 E=-5.368639D-01
MO Center= 1.3D-02, -1.1D-02, 8.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307624 4 Cl pz 45 0.289040 2 Cl px
9 0.230779 1 C pz 85 0.199266 4 Cl pz
36 -0.185250 2 Cl px 35 0.146682 2 Cl s
82 -0.146672 4 Cl s 91 -0.147241 4 Cl pz
5 0.138233 1 C pz 42 0.136647 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.946549D-01
MO Center= -1.6D-01, -3.9D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266602 2 Cl py 93 0.229840 4 Cl py
92 0.198954 4 Cl px 8 0.190469 1 C py
37 -0.163168 2 Cl py 7 0.159051 1 C px
84 -0.140813 4 Cl py 12 0.128988 1 C py
11 0.128310 1 C px 49 0.128727 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.154753D-01
MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385187 2 Cl py 93 -0.383499 4 Cl py
96 -0.235881 4 Cl py 37 -0.234529 2 Cl py
49 0.235446 2 Cl py 84 0.233378 4 Cl py
43 0.178543 2 Cl py 90 -0.177687 4 Cl py
92 -0.152741 4 Cl px 45 0.149479 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.054289D-01
MO Center= 3.2D-02, -4.5D-03, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296503 4 Cl px 45 0.239448 2 Cl px
47 0.233294 2 Cl pz 93 -0.216036 4 Cl py
95 0.191573 4 Cl px 46 -0.186719 2 Cl py
83 -0.182453 4 Cl px 50 0.161760 2 Cl pz
36 -0.148944 2 Cl px 38 -0.141966 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.935243D-01
MO Center= 9.0D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398500 2 Cl pz 92 -0.374439 4 Cl px
50 0.256766 2 Cl pz 95 -0.247050 4 Cl px
38 -0.243961 2 Cl pz 83 0.224512 4 Cl px
44 0.185821 2 Cl pz 89 -0.170488 4 Cl px
93 0.153494 4 Cl py 45 0.135329 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.791128D-01
MO Center= -3.2D-01, 1.8D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336538 1 C py 8 0.303408 1 C py
93 -0.242365 4 Cl py 46 -0.230335 2 Cl py
11 0.224190 1 C px 96 -0.208492 4 Cl py
49 -0.204211 2 Cl py 4 0.199716 1 C py
7 0.198624 1 C px 45 -0.177747 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.299618D-03
MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.718950 3 H s 14 -2.058600 1 C s
16 -0.994057 1 C py 15 0.847829 1 C px
17 0.627572 1 C pz 51 -0.479459 2 Cl s
98 -0.479579 4 Cl s 10 -0.374740 1 C s
35 0.223862 2 Cl s 82 0.223872 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.951196D-02
MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.115908 1 C s 51 -3.678774 2 Cl s
98 -3.678855 4 Cl s 15 1.842527 1 C px
101 1.717952 4 Cl pz 52 1.187393 2 Cl px
54 -1.161945 2 Cl pz 17 1.027229 1 C pz
16 -0.743279 1 C py 70 0.619514 3 H s
Vector 24 Occ=0.000000D+00 E= 3.467507D-02
MO Center= 7.1D-02, 3.3D-03, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.446767 2 Cl s 98 -4.446975 4 Cl s
17 3.206612 1 C pz 101 2.088523 4 Cl pz
52 -1.723984 2 Cl px 15 -1.480511 1 C px
54 1.001773 2 Cl pz 16 0.761424 1 C py
53 0.690028 2 Cl py 35 -0.464043 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.571802D-02
MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.050307 1 C s 10 -2.575460 1 C s
70 -1.819368 3 H s 51 -1.575751 2 Cl s
98 -1.575518 4 Cl s 101 0.910709 4 Cl pz
52 0.844710 2 Cl px 97 -0.598201 4 Cl pz
48 -0.524267 2 Cl px 53 -0.524344 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.461319D-02
MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.223240 1 C s 51 -1.703910 2 Cl s
98 -1.703900 4 Cl s 15 1.150674 1 C px
52 0.561975 2 Cl px 17 0.491590 1 C pz
100 0.477172 4 Cl py 101 0.412307 4 Cl pz
53 0.327262 2 Cl py 49 -0.318172 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.286037D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.376045 1 C pz 51 1.328701 2 Cl s
98 -1.329029 4 Cl s 15 -0.635197 1 C px
99 -0.599178 4 Cl px 52 0.552428 2 Cl px
54 0.399036 2 Cl pz 100 0.360099 4 Cl py
53 -0.336041 2 Cl py 95 0.333879 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.274396D-02
MO Center= 7.1D-02, -1.9D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.476955 1 C s 51 -4.645941 2 Cl s
98 -4.645907 4 Cl s 15 3.471137 1 C px
17 1.906117 1 C pz 54 -1.546433 2 Cl pz
10 -1.491639 1 C s 99 -1.316145 4 Cl px
16 -1.278205 1 C py 101 0.706155 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.795874D-02
MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.341158 2 Cl py 100 -1.298925 4 Cl py
99 -0.645036 4 Cl px 49 -0.569236 2 Cl py
52 0.562815 2 Cl px 96 0.545335 4 Cl py
95 0.255169 4 Cl px 48 -0.208671 2 Cl px
101 0.123639 4 Cl pz 51 0.087268 2 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016813D-01
MO Center= -8.3D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.565049 2 Cl s 98 2.565155 4 Cl s
70 -2.063992 3 H s 15 -2.020682 1 C px
14 -2.004117 1 C s 10 -1.496147 1 C s
100 1.241907 4 Cl py 53 1.162659 2 Cl py
17 -0.765261 1 C pz 16 -0.706536 1 C py
Vector 31 Occ=0.000000D+00 E= 1.115405D-01
MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.084042 1 C py 14 1.926212 1 C s
51 -1.545865 2 Cl s 98 -1.544905 4 Cl s
53 1.180793 2 Cl py 100 0.970383 4 Cl py
70 0.876229 3 H s 99 0.774280 4 Cl px
10 0.708092 1 C s 97 0.685574 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.124063D-01
MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.275563 1 C pz 51 3.012159 2 Cl s
98 -3.013025 4 Cl s 15 -1.512262 1 C px
54 -1.301243 2 Cl pz 99 1.195846 4 Cl px
97 0.886361 4 Cl pz 16 0.777372 1 C py
48 -0.634723 2 Cl px 13 0.630887 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.380501D-01
MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.305345 1 C pz 51 2.421745 2 Cl s
98 -2.420860 4 Cl s 99 1.809907 4 Cl px
15 -1.526481 1 C px 52 -1.526226 2 Cl px
54 -1.216461 2 Cl pz 13 -0.939232 1 C pz
48 0.850589 2 Cl px 16 0.785162 1 C py
Vector 34 Occ=0.000000D+00 E= 1.439872D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.707186 3 H s 14 -4.312284 1 C s
16 -4.243703 1 C py 15 3.519120 1 C px
51 -2.863246 2 Cl s 98 -2.863647 4 Cl s
17 2.632857 1 C pz 10 1.331989 1 C s
35 1.149074 2 Cl s 82 1.149154 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.575648D-01
MO Center= -4.4D-02, -2.3D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.756665 1 C s 51 -11.477266 2 Cl s
98 -11.477309 4 Cl s 101 4.030346 4 Cl pz
52 3.049748 2 Cl px 15 2.701047 1 C px
35 2.637760 2 Cl s 82 2.637784 4 Cl s
70 -2.272346 3 H s 54 -2.188509 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.917572D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.527269 2 Cl s 98 -13.528019 4 Cl s
17 7.689716 1 C pz 101 4.218543 4 Cl pz
52 -3.781061 2 Cl px 15 -3.550048 1 C px
35 -3.397018 2 Cl s 82 3.397154 4 Cl s
16 1.825517 1 C py 54 1.571498 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.956849D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.748099 3 H s 16 -3.462756 1 C py
70 2.869554 3 H s 10 -2.839418 1 C s
15 2.277772 1 C px 17 1.873152 1 C pz
51 -1.842384 2 Cl s 98 -1.839979 4 Cl s
14 -1.722700 1 C s 12 -0.972455 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784054D-01
MO Center= 4.7D-02, -9.1D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.105257 1 C s 10 3.257080 1 C s
69 -2.111521 3 H s 51 -1.883750 2 Cl s
98 -1.883820 4 Cl s 35 1.814197 2 Cl s
82 1.814321 4 Cl s 6 -1.388594 1 C s
101 1.241199 4 Cl pz 52 1.097506 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.983721D-01
MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.849814 2 Cl s 82 -1.849693 4 Cl s
97 1.270757 4 Cl pz 101 -1.270694 4 Cl pz
54 -1.140116 2 Cl pz 48 -0.937350 2 Cl px
51 -0.896898 2 Cl s 98 0.896774 4 Cl s
50 0.856140 2 Cl pz 52 0.726242 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.126267D-01
MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.617593 2 Cl py 35 0.603957 2 Cl s
82 -0.603770 4 Cl s 97 0.559306 4 Cl pz
112 -0.541185 4 Cl dyz 54 -0.504685 2 Cl pz
101 -0.498384 4 Cl pz 62 0.488670 2 Cl dxy
53 -0.467635 2 Cl py 28 0.461906 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.144905D-01
MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.834880 1 C s 14 -6.533227 1 C s
6 -3.762121 1 C s 24 -2.117377 1 C dxx
27 -1.959000 1 C dyy 70 1.958280 3 H s
29 -1.933341 1 C dzz 97 1.517943 4 Cl pz
11 1.297535 1 C px 51 1.296552 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.474547D-01
MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.264294 3 H s 69 -2.195061 3 H s
16 2.174897 1 C py 35 -2.067097 2 Cl s
82 -2.067036 4 Cl s 15 -1.729348 1 C px
51 1.641304 2 Cl s 98 1.641360 4 Cl s
17 -1.314991 1 C pz 100 -1.154185 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.533981D-01
MO Center= 6.2D-02, -7.9D-03, 3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.168275 1 C s 97 1.517745 4 Cl pz
48 1.214608 2 Cl px 51 -1.078696 2 Cl s
98 -1.078613 4 Cl s 15 1.059973 1 C px
35 -1.005298 2 Cl s 82 -1.005317 4 Cl s
70 0.966245 3 H s 49 -0.736139 2 Cl py
Vector 44 Occ=0.000000D+00 E= 4.565113D-01
MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.704346 2 Cl s 82 1.704287 4 Cl s
51 -1.621140 2 Cl s 98 -1.621214 4 Cl s
14 1.438562 1 C s 95 1.274284 4 Cl px
15 1.004585 1 C px 49 0.998837 2 Cl py
50 0.848733 2 Cl pz 54 -0.847735 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.606675D-01
MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.425480 2 Cl s 98 -2.426510 4 Cl s
13 1.544452 1 C pz 50 1.441723 2 Cl pz
97 1.330900 4 Cl pz 17 1.026054 1 C pz
11 -0.713130 1 C px 95 -0.654304 4 Cl px
48 -0.625470 2 Cl px 99 0.612688 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.634335D-01
MO Center= 6.1D-02, -7.1D-02, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.109465 1 C s 70 -2.846303 3 H s
51 -2.275929 2 Cl s 69 -2.279258 3 H s
98 -2.274958 4 Cl s 16 1.506440 1 C py
35 1.074441 2 Cl s 82 1.074178 4 Cl s
95 0.720907 4 Cl px 48 0.692798 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.747803D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.646862 1 C pz 48 -1.559062 2 Cl px
97 1.374391 4 Cl pz 49 1.115810 2 Cl py
95 1.066388 4 Cl px 99 -0.873385 4 Cl px
96 -0.862440 4 Cl py 11 -0.760335 1 C px
52 0.729254 2 Cl px 100 0.693275 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.853405D-01
MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.103258 2 Cl px 95 -0.996288 4 Cl px
96 -0.889478 4 Cl py 49 0.834485 2 Cl py
99 0.739416 4 Cl px 52 -0.657811 2 Cl px
53 -0.630491 2 Cl py 65 -0.586213 2 Cl dyz
100 0.588475 4 Cl py 13 -0.445243 1 C pz
Vector 49 Occ=0.000000D+00 E= 5.089092D-01
MO Center= -3.2D-01, 8.4D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.870836 2 Cl s 98 -3.870727 4 Cl s
10 3.830702 1 C s 14 3.365601 1 C s
70 2.145479 3 H s 35 2.114165 2 Cl s
82 2.113971 4 Cl s 15 2.071714 1 C px
6 -1.450046 1 C s 17 1.215337 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.156694D-01
MO Center= -2.7D-01, -7.0D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.123233 1 C py 12 -0.834659 1 C py
51 0.769698 2 Cl s 98 0.769832 4 Cl s
11 -0.636149 1 C px 70 -0.547807 3 H s
69 -0.507567 3 H s 68 0.501911 3 H s
14 -0.487198 1 C s 7 0.434018 1 C px
Vector 51 Occ=0.000000D+00 E= 5.310077D-01
MO Center= 7.0D-02, 2.5D-02, 2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.397957 2 Cl s 98 -5.398242 4 Cl s
35 -2.919406 2 Cl s 82 2.919458 4 Cl s
17 2.371824 1 C pz 101 1.457171 4 Cl pz
13 1.317507 1 C pz 52 -1.213136 2 Cl px
34 1.204674 2 Cl s 81 -1.204702 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.386771D-01
MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.368128 2 Cl s 98 -1.368125 4 Cl s
49 0.974522 2 Cl py 96 -0.900193 4 Cl py
65 0.783220 2 Cl dyz 35 -0.743031 2 Cl s
82 0.742988 4 Cl s 17 0.610696 1 C pz
52 -0.543790 2 Cl px 100 0.522212 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.574324D-01
MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.166354 1 C s 14 -6.320514 1 C s
69 -4.349358 3 H s 35 -3.276741 2 Cl s
82 -3.276614 4 Cl s 51 3.258931 2 Cl s
98 3.259021 4 Cl s 6 -2.425772 1 C s
11 -1.857918 1 C px 12 1.732874 1 C py
Vector 54 Occ=0.000000D+00 E= 5.744319D-01
MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.655048 1 C s 69 -1.749245 3 H s
10 1.610789 1 C s 35 1.567597 2 Cl s
82 1.567593 4 Cl s 12 1.435603 1 C py
51 -1.409277 2 Cl s 98 -1.409214 4 Cl s
52 0.692759 2 Cl px 34 -0.598332 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.343778D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.144604 1 C s 35 8.898252 2 Cl s
82 8.897805 4 Cl s 10 -6.917311 1 C s
51 -5.846847 2 Cl s 98 -5.846510 4 Cl s
34 -3.014208 2 Cl s 81 -3.014050 4 Cl s
6 2.313607 1 C s 11 -1.979166 1 C px
Vector 56 Occ=0.000000D+00 E= 6.450442D-01
MO Center= -1.5D-02, 1.5D-03, -7.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.036862 2 Cl s 82 -9.037643 4 Cl s
51 -6.648360 2 Cl s 98 6.648907 4 Cl s
17 -3.432619 1 C pz 34 -3.178521 2 Cl s
81 3.178779 4 Cl s 101 -2.214774 4 Cl pz
13 2.176484 1 C pz 61 -1.886527 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.194707D-01
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.652857 2 Cl s 82 -3.652861 4 Cl s
51 -3.105021 2 Cl s 98 3.105057 4 Cl s
17 -2.231994 1 C pz 13 2.009713 1 C pz
52 1.156128 2 Cl px 95 1.119889 4 Cl px
34 -1.077318 2 Cl s 81 1.077317 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.924185D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.273762 1 C py 68 -1.985927 3 H s
70 1.486316 3 H s 10 1.446447 1 C s
16 -1.428824 1 C py 35 1.064521 2 Cl s
82 1.064696 4 Cl s 14 -1.036795 1 C s
112 0.971834 4 Cl dyz 13 -0.883494 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.275549D-01
MO Center= -6.7D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.889876 2 Cl s 82 1.889326 4 Cl s
14 1.806347 1 C s 6 -1.707316 1 C s
68 1.511453 3 H s 10 1.356333 1 C s
11 1.184432 1 C px 27 -1.085717 1 C dyy
24 -0.940957 1 C dxx 12 -0.912220 1 C py
Vector 60 Occ=0.000000D+00 E= 8.852457D-01
MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.466665 2 Cl s 82 -4.466489 4 Cl s
34 -1.862684 2 Cl s 81 1.862639 4 Cl s
51 -1.596361 2 Cl s 98 1.596333 4 Cl s
111 1.419764 4 Cl dyy 64 -1.308448 2 Cl dyy
97 1.302198 4 Cl pz 108 1.303444 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.316139D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.967609 1 C s 35 -4.730088 2 Cl s
82 -4.729912 4 Cl s 11 2.670915 1 C px
14 -2.099420 1 C s 34 1.444030 2 Cl s
81 1.443978 4 Cl s 51 1.374795 2 Cl s
98 1.374714 4 Cl s 13 1.273304 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.536734D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.949012 2 Cl s 82 -3.949723 4 Cl s
13 1.981641 1 C pz 34 -1.307116 2 Cl s
81 1.307336 4 Cl s 51 -1.221927 2 Cl s
98 1.222119 4 Cl s 48 -1.056873 2 Cl px
64 -1.036805 2 Cl dyy 28 -0.970740 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062545D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.512917 1 C s 35 -4.055144 2 Cl s
82 -4.055378 4 Cl s 14 -3.553992 1 C s
25 -2.083448 1 C dxy 68 -1.908404 3 H s
6 -1.434371 1 C s 34 1.317783 2 Cl s
81 1.317854 4 Cl s 24 -1.173459 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.159902D+00
MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.021075 1 C s 35 -4.770850 2 Cl s
82 -4.770343 4 Cl s 14 -3.943494 1 C s
27 -2.860144 1 C dyy 6 -2.202363 1 C s
11 1.932610 1 C px 51 1.894302 2 Cl s
98 1.894168 4 Cl s 12 -1.360137 1 C py
Vector 65 Occ=0.000000D+00 E= 1.200503D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.132649 2 Cl s 82 -5.133219 4 Cl s
13 4.243081 1 C pz 11 -1.958916 1 C px
26 1.688545 1 C dxz 97 1.634073 4 Cl pz
48 -1.400127 2 Cl px 34 -1.335958 2 Cl s
81 1.336084 4 Cl s 51 -1.067061 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.248417D+00
MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.037215 1 C s 26 -2.523367 1 C dxz
24 -2.079516 1 C dxx 35 -2.078750 2 Cl s
82 -2.078318 4 Cl s 68 2.061008 3 H s
6 -1.847182 1 C s 27 -1.842975 1 C dyy
69 -1.559909 3 H s 28 1.359997 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334855D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.006941 1 C dyz 26 -1.798358 1 C dxz
29 -1.789031 1 C dzz 25 -1.746142 1 C dxy
76 -1.282059 3 H pz 24 1.212057 1 C dxx
63 1.133989 2 Cl dxz 113 1.118958 4 Cl dzz
94 -1.028403 4 Cl pz 13 -0.877857 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403777D+00
MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.368604 1 C s 68 4.238687 3 H s
6 -4.196270 1 C s 29 -3.581553 1 C dzz
24 -3.369690 1 C dxx 27 -3.265303 1 C dyy
25 2.107196 1 C dxy 75 -1.936496 3 H py
69 1.845576 3 H s 35 1.653369 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.482980D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.261138 1 C s 68 -2.836771 3 H s
29 -2.790167 1 C dzz 14 -2.645448 1 C s
69 -2.586909 3 H s 24 -2.050737 1 C dxx
27 -1.655202 1 C dyy 11 -1.494705 1 C px
12 1.462169 1 C py 26 1.381244 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.756475D+00
MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.470577 2 Cl s 82 -11.470273 4 Cl s
51 -5.089778 2 Cl s 98 5.089733 4 Cl s
61 -3.591211 2 Cl dxx 64 -3.579866 2 Cl dyy
113 3.580765 4 Cl dzz 108 3.549926 4 Cl dxx
111 3.567606 4 Cl dyy 66 -3.527536 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776425D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.168009 2 Cl s 82 11.168493 4 Cl s
14 7.117379 1 C s 10 -5.666591 1 C s
51 -4.417124 2 Cl s 98 -4.417389 4 Cl s
113 -3.662398 4 Cl dzz 61 -3.561992 2 Cl dxx
66 -3.550073 2 Cl dzz 64 -3.440754 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250107D+00
MO Center= 6.2D-02, -4.2D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.301535 2 Cl py 93 -1.262932 4 Cl py
43 1.228875 2 Cl py 90 1.189486 4 Cl py
49 0.720679 2 Cl py 96 0.712346 4 Cl py
92 -0.630482 4 Cl px 14 -0.603186 1 C s
89 0.598081 4 Cl px 45 -0.555363 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267813D+00
MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.417533 4 Cl px 89 1.320206 4 Cl px
47 1.013993 2 Cl pz 95 0.911704 4 Cl px
44 -0.900049 2 Cl pz 42 -0.845071 2 Cl px
45 0.846534 2 Cl px 46 0.681831 2 Cl py
48 -0.644037 2 Cl px 43 -0.603812 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304439D+00
MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426557 4 Cl py 90 -1.279727 4 Cl py
46 -1.113574 2 Cl py 43 1.037258 2 Cl py
47 0.992954 2 Cl pz 44 -0.835602 2 Cl pz
96 -0.820534 4 Cl py 49 0.673775 2 Cl py
50 -0.541414 2 Cl pz 84 0.498999 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.319448D+00
MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.229733 4 Cl px 89 -1.114411 4 Cl px
47 1.081095 2 Cl pz 44 -1.025889 2 Cl pz
68 0.867440 3 H s 45 0.768696 2 Cl px
95 -0.688341 4 Cl px 50 -0.666896 2 Cl pz
42 -0.640328 2 Cl px 93 -0.625675 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365724D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.227532 4 Cl pz 45 -1.035293 2 Cl px
91 -1.024531 4 Cl pz 42 0.871879 2 Cl px
97 -0.621146 4 Cl pz 46 0.607915 2 Cl py
57 -0.607114 2 Cl dxz 13 0.579916 1 C pz
43 -0.516032 2 Cl py 48 0.495889 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377705D+00
MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773047 1 C s 68 1.302999 3 H s
103 0.906864 4 Cl dxy 45 0.731934 2 Cl px
94 0.678258 4 Cl pz 56 0.661293 2 Cl dxy
42 -0.613969 2 Cl px 69 -0.594141 3 H s
109 -0.587162 4 Cl dxy 91 -0.571896 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391828D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.904678 2 Cl dyz 105 -0.615828 4 Cl dyy
65 -0.609227 2 Cl dyz 103 0.594397 4 Cl dxy
102 0.537562 4 Cl dxx 68 0.484014 3 H s
111 0.439701 4 Cl dyy 58 -0.429346 2 Cl dyy
57 0.424430 2 Cl dxz 109 -0.391687 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.396245D+00
MO Center= 7.3D-02, -3.4D-02, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.155072 2 Cl dyz 103 -0.954933 4 Cl dxy
65 -0.733801 2 Cl dyz 109 0.621318 4 Cl dxy
105 0.428374 4 Cl dyy 46 0.404089 2 Cl py
93 -0.396963 4 Cl py 102 -0.398922 4 Cl dxx
56 0.392839 2 Cl dxy 57 0.383308 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408710D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.843754 4 Cl pz 51 0.832628 2 Cl s
98 -0.832596 4 Cl s 17 0.724329 1 C pz
103 -0.694973 4 Cl dxy 47 -0.672157 2 Cl pz
57 -0.601501 2 Cl dxz 91 0.598833 4 Cl pz
45 0.551586 2 Cl px 56 0.550087 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.457192D+00
MO Center= -3.0D-02, 1.0D-01, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.377332 1 C s 68 -0.987455 3 H s
35 -0.917242 2 Cl s 82 -0.917184 4 Cl s
57 -0.882264 2 Cl dxz 94 -0.876618 4 Cl pz
70 0.729060 3 H s 45 -0.681592 2 Cl px
103 0.679531 4 Cl dxy 91 0.661907 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490295D+00
MO Center= 1.1D-01, -6.7D-02, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149538 4 Cl dyz 112 -1.037783 4 Cl dyz
56 -0.880406 2 Cl dxy 62 0.768085 2 Cl dxy
28 -0.720332 1 C dyz 104 0.614613 4 Cl dxz
110 -0.504457 4 Cl dxz 59 0.476274 2 Cl dyz
55 -0.468499 2 Cl dxx 61 0.458461 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.528029D+00
MO Center= 9.7D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.985930 4 Cl dyz 104 0.918386 4 Cl dxz
110 -0.863254 4 Cl dxz 112 -0.847830 4 Cl dyz
59 -0.795287 2 Cl dyz 65 0.681612 2 Cl dyz
12 -0.576865 1 C py 55 0.558789 2 Cl dxx
10 -0.553436 1 C s 61 -0.527005 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544991D+00
MO Center= 6.3D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.770829 3 H s 10 1.681523 1 C s
35 -1.669592 2 Cl s 82 -1.669776 4 Cl s
66 0.907062 2 Cl dzz 56 -0.793894 2 Cl dxy
6 -0.729982 1 C s 108 0.710568 4 Cl dxx
62 0.685589 2 Cl dxy 69 -0.686533 3 H s
Vector 85 Occ=0.000000D+00 E= 2.571389D+00
MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.032236 4 Cl dxz 110 -0.864207 4 Cl dxz
35 -0.706962 2 Cl s 82 0.706877 4 Cl s
63 0.697052 2 Cl dxz 60 0.681173 2 Cl dzz
57 -0.677029 2 Cl dxz 106 -0.659195 4 Cl dyz
112 0.622504 4 Cl dyz 64 0.556082 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.718409D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.685332 1 C s 68 -1.273914 3 H s
14 -1.169784 1 C s 12 1.027823 1 C py
8 -0.972598 1 C py 7 -0.926081 1 C px
4 0.861063 1 C py 35 -0.725133 2 Cl s
82 -0.723537 4 Cl s 16 -0.718834 1 C py
Vector 87 Occ=0.000000D+00 E= 2.734538D+00
MO Center= -4.7D-02, -2.1D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.768391 2 Cl s 82 -4.768941 4 Cl s
13 2.375413 1 C pz 111 1.280308 4 Cl dyy
34 -1.219960 2 Cl s 81 1.220125 4 Cl s
108 1.210768 4 Cl dxx 94 1.160916 4 Cl pz
11 -1.096566 1 C px 64 -1.078762 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.759052D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.103304 3 H s 35 -2.763195 2 Cl s
82 -2.762637 4 Cl s 10 2.232879 1 C s
11 1.698503 1 C px 12 -1.232242 1 C py
6 -1.141865 1 C s 13 1.076681 1 C pz
67 -1.028593 3 H s 63 0.939685 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.993706D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.611735 2 Cl s 82 -2.611864 4 Cl s
10 2.561828 1 C s 68 -2.498918 3 H s
94 1.998316 4 Cl pz 29 1.856709 1 C dzz
45 1.561315 2 Cl px 6 1.412967 1 C s
14 -1.301967 1 C s 91 -1.028317 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.187218D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.833498 1 C s 68 -2.664569 3 H s
35 -1.661685 2 Cl s 82 -1.661697 4 Cl s
14 -1.647719 1 C s 25 -1.564786 1 C dxy
19 1.280655 1 C dxy 26 0.908609 1 C dxz
28 -0.863916 1 C dyz 7 -0.746034 1 C px
Vector 91 Occ=0.000000D+00 E= 3.254733D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.460328 3 H s 6 -1.205792 1 C s
27 -1.179322 1 C dyy 11 1.087862 1 C px
29 -0.880633 1 C dzz 25 0.810412 1 C dxy
20 -0.796524 1 C dxz 35 -0.754618 2 Cl s
82 -0.754706 4 Cl s 18 -0.750186 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.257324D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.608836 1 C pz 94 1.336445 4 Cl pz
28 -1.153567 1 C dyz 45 -1.060630 2 Cl px
22 1.025288 1 C dyz 25 0.934821 1 C dxy
113 -0.928434 4 Cl dzz 5 -0.917887 1 C pz
29 0.913937 1 C dzz 26 0.851789 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.287863D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.337230 1 C dxz 9 1.159379 1 C pz
35 1.155147 2 Cl s 82 -1.155141 4 Cl s
22 -1.106910 1 C dyz 13 1.079877 1 C pz
94 1.007847 4 Cl pz 20 -0.931404 1 C dxz
45 -0.781988 2 Cl px 24 -0.750633 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.442016D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.765745 3 H s 10 2.684277 1 C s
6 -2.599086 1 C s 27 -1.917395 1 C dyy
24 -1.628250 1 C dxx 26 -1.613583 1 C dxz
8 -1.584556 1 C py 28 1.326690 1 C dyz
35 -1.277942 2 Cl s 82 -1.278248 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.461959D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.520897 2 Cl s 82 -1.520913 4 Cl s
113 0.933831 4 Cl dzz 9 -0.920457 1 C pz
20 -0.915415 1 C dxz 34 0.906041 2 Cl s
81 -0.906348 4 Cl s 61 -0.769733 2 Cl dxx
23 -0.765149 1 C dzz 51 -0.760977 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.467049D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.723657 1 C px 68 1.563231 3 H s
8 -1.414576 1 C py 94 1.186769 4 Cl pz
9 1.131593 1 C pz 113 -1.118325 4 Cl dzz
69 1.085972 3 H s 45 0.862546 2 Cl px
75 -0.856841 3 H py 3 -0.794978 1 C px
Vector 97 Occ=0.000000D+00 E= 3.918191D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.850859 3 H px 72 0.814604 3 H py
74 -0.697982 3 H px 75 -0.673886 3 H py
14 0.622836 1 C s 10 0.538606 1 C s
24 -0.400260 1 C dxx 51 -0.359506 2 Cl s
98 -0.359540 4 Cl s 11 0.356632 1 C px
Vector 98 Occ=0.000000D+00 E= 3.985151D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.151771 1 C pz 34 -1.105536 2 Cl s
81 1.105655 4 Cl s 73 1.075383 3 H pz
76 -1.053685 3 H pz 28 0.642619 1 C dyz
11 -0.531769 1 C px 22 -0.513303 1 C dyz
71 -0.496536 3 H px 74 0.486515 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484577D+00
MO Center= 1.5D-02, 2.4D-02, 1.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.363787 2 Cl s 82 7.363581 4 Cl s
34 4.706891 2 Cl s 81 4.706722 4 Cl s
14 3.665895 1 C s 113 -3.079202 4 Cl dzz
61 -2.988444 2 Cl dxx 66 -2.984076 2 Cl dzz
108 -2.896527 4 Cl dxx 64 -2.877536 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.570314D+00
MO Center= 1.0D-01, -4.0D-02, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.221550 2 Cl s 82 -8.221781 4 Cl s
34 4.715446 2 Cl s 81 -4.715530 4 Cl s
108 3.105386 4 Cl dxx 111 3.112887 4 Cl dyy
64 -3.086166 2 Cl dyy 66 -3.038747 2 Cl dzz
61 -2.973271 2 Cl dxx 51 -2.870255 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.697154D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.576278 2 Cl s 82 2.576447 4 Cl s
10 -1.908617 1 C s 34 1.658988 2 Cl s
81 1.659057 4 Cl s 69 1.180029 3 H s
111 -0.995131 4 Cl dyy 64 -0.968467 2 Cl dyy
108 -0.968779 4 Cl dxx 19 -0.930924 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.577047D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677361 1 C s 10 6.600263 1 C s
18 -3.213596 1 C dxx 21 -3.208047 1 C dyy
23 -3.218360 1 C dzz 24 -2.501577 1 C dxx
27 -2.503552 1 C dyy 29 -2.509222 1 C dzz
2 -1.857633 1 C s 14 -1.633046 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433675D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.406325 2 Cl s 81 3.406348 4 Cl s
35 3.348690 2 Cl s 82 3.348741 4 Cl s
32 -2.229387 2 Cl s 79 -2.229405 4 Cl s
55 -1.805235 2 Cl dxx 58 -1.804591 2 Cl dyy
60 -1.803799 2 Cl dzz 102 -1.803209 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437018D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.532867 2 Cl s 82 -3.532862 4 Cl s
34 3.394948 2 Cl s 81 -3.394918 4 Cl s
32 -2.230998 2 Cl s 79 2.230980 4 Cl s
55 -1.823789 2 Cl dxx 58 -1.818767 2 Cl dyy
60 -1.820395 2 Cl dzz 107 1.827393 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588943D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.251165 2 Cl py 37 2.227841 2 Cl py
87 2.222701 4 Cl py 84 2.199666 4 Cl py
43 -1.579345 2 Cl py 90 -1.559279 4 Cl py
86 0.976345 4 Cl px 83 0.966254 4 Cl px
39 0.921140 2 Cl px 36 0.911610 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591569D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.323394 4 Cl px 83 2.299777 4 Cl px
89 -1.632733 4 Cl px 39 -1.533981 2 Cl px
41 -1.530228 2 Cl pz 36 -1.518477 2 Cl px
38 -1.514576 2 Cl pz 40 -1.109055 2 Cl py
37 -1.097853 2 Cl py 42 1.078236 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599367D+01
MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.333416 4 Cl py 84 2.311500 4 Cl py
40 -1.947858 2 Cl py 37 -1.929510 2 Cl py
90 -1.651487 4 Cl py 41 1.467093 2 Cl pz
38 1.453332 2 Cl pz 43 1.376979 2 Cl py
44 -1.040219 2 Cl pz 93 0.889394 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610889D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.240738 4 Cl px 83 2.222101 4 Cl px
41 1.935685 2 Cl pz 38 1.919444 2 Cl pz
89 -1.600576 4 Cl px 39 1.394871 2 Cl px
36 1.383432 2 Cl px 44 -1.379785 2 Cl pz
42 -0.999821 2 Cl px 87 -0.976989 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678393D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477911 4 Cl pz 88 2.481902 4 Cl pz
36 -1.932669 2 Cl px 39 -1.935719 2 Cl px
91 -1.888863 4 Cl pz 42 1.473347 2 Cl px
94 1.322979 4 Cl pz 38 1.227153 2 Cl pz
41 1.229149 2 Cl pz 45 -1.028072 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750478D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536554 4 Cl pz 88 2.525644 4 Cl pz
91 -2.009520 4 Cl pz 36 1.854595 2 Cl px
39 1.846529 2 Cl px 38 -1.555178 2 Cl pz
41 -1.548640 2 Cl pz 94 1.556171 4 Cl pz
42 -1.471053 2 Cl px 44 1.229182 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397800D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.712085 1 C s 6 5.342830 1 C s
2 -4.387427 1 C s 29 -2.779318 1 C dzz
24 -2.709706 1 C dxx 27 -2.665519 1 C dyy
18 -2.635551 1 C dxx 23 -2.642338 1 C dzz
21 -2.628355 1 C dyy 1 2.513857 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213417D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398954 2 Cl s 78 1.398968 4 Cl s
32 -1.246643 2 Cl s 79 -1.246655 4 Cl s
30 -1.099773 2 Cl s 77 -1.099783 4 Cl s
34 0.775645 2 Cl s 35 0.772586 2 Cl s
81 0.775651 4 Cl s 82 0.772599 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213693D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399190 2 Cl s 78 -1.399177 4 Cl s
32 -1.247898 2 Cl s 79 1.247886 4 Cl s
30 -1.099829 2 Cl s 77 1.099819 4 Cl s
35 0.806987 2 Cl s 82 -0.806984 4 Cl s
34 0.771422 2 Cl s 81 -0.771414 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027029D+02
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.651927 4 Cl s 77 0.410161 4 Cl s
31 -0.051610 2 Cl s 30 -0.032471 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027029D+02
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.651927 2 Cl s 30 0.410161 2 Cl s
78 0.051610 4 Cl s 77 0.032470 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065814D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566509 1 C s 2 0.453002 1 C s
10 0.050864 1 C s 6 0.031147 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844880D+00
MO Center= -3.5D-03, 1.4D-02, 3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.484747 4 Cl s 79 0.392195 4 Cl s
33 -0.379869 2 Cl s 32 -0.307332 2 Cl s
78 -0.257771 4 Cl s 31 0.201996 2 Cl s
77 -0.095999 4 Cl s 30 0.075227 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844871D+00
MO Center= 2.8D-01, -1.3D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.484713 2 Cl s 32 0.392205 2 Cl s
80 0.379826 4 Cl s 79 0.307345 4 Cl s
31 -0.257773 2 Cl s 78 -0.201998 4 Cl s
30 -0.095999 2 Cl s 77 -0.075227 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570333D+00
MO Center= -3.6D-01, 1.9D-01, 1.2D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.182320 4 Cl pz 88 0.320504 4 Cl pz
36 -0.274753 2 Cl px 38 0.198899 2 Cl pz
37 0.133363 2 Cl py 39 -0.074474 2 Cl px
41 0.053911 2 Cl pz 83 0.047778 4 Cl px
91 0.044182 4 Cl pz 40 0.036149 2 Cl py
Vector 7 Occ=1.000000D+00 E=-7.570330D+00
MO Center= 6.4D-01, -3.2D-01, -1.0D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.891895 2 Cl px 38 -0.646000 2 Cl pz
37 -0.432905 2 Cl py 85 0.364219 4 Cl pz
39 0.241780 2 Cl px 41 -0.175123 2 Cl pz
40 -0.117352 2 Cl py 88 0.098744 4 Cl pz
42 0.033386 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.563064D+00
MO Center= -4.5D-01, 2.4D-01, 1.3D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.057297 4 Cl px 84 -0.629573 4 Cl py
86 0.286474 4 Cl px 87 -0.170583 4 Cl py
38 -0.116300 2 Cl pz 36 -0.063558 2 Cl px
37 0.042391 2 Cl py 85 -0.042070 4 Cl pz
89 0.038067 4 Cl px 41 -0.031509 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.563062D+00
MO Center= 7.3D-01, -3.6D-01, -1.2D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.028731 2 Cl pz 36 0.562912 2 Cl px
37 -0.375308 2 Cl py 41 0.278736 2 Cl pz
39 0.152520 2 Cl px 83 0.119503 4 Cl px
40 -0.101690 2 Cl py 84 -0.071151 4 Cl py
44 0.037019 2 Cl pz 86 0.032382 4 Cl px
Vector 10 Occ=1.000000D+00 E=-7.561834D+00
MO Center= -3.7D-01, 2.0D-01, 1.2D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.025856 4 Cl py 83 0.609783 4 Cl px
37 -0.291451 2 Cl py 87 0.277931 4 Cl py
86 0.165205 4 Cl px 36 -0.156408 2 Cl px
40 -0.078963 2 Cl py 39 -0.042375 2 Cl px
90 0.037287 4 Cl py 85 -0.025865 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561832D+00
MO Center= 6.6D-01, -3.3D-01, -1.0D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.049725 2 Cl py 36 0.563363 2 Cl px
40 0.284396 2 Cl py 84 0.284810 4 Cl py
83 0.169296 4 Cl px 39 0.152629 2 Cl px
87 0.077160 4 Cl py 38 0.074662 2 Cl pz
86 0.045867 4 Cl px 43 0.038111 2 Cl py
Vector 12 Occ=1.000000D+00 E=-1.016203D+00
MO Center= -6.3D-02, 3.1D-02, -3.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405408 2 Cl s 81 0.405438 4 Cl s
6 0.247540 1 C s 33 -0.236672 2 Cl s
80 -0.236690 4 Cl s 35 0.138155 2 Cl s
82 0.138167 4 Cl s 32 -0.122069 2 Cl s
79 -0.122078 4 Cl s 2 -0.093089 1 C s
Vector 13 Occ=1.000000D+00 E=-9.446906D-01
MO Center= 3.5D-02, -2.0D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482434 2 Cl s 81 -0.482407 4 Cl s
33 -0.280525 2 Cl s 80 0.280509 4 Cl s
35 0.180747 2 Cl s 82 -0.180737 4 Cl s
32 -0.144665 2 Cl s 79 0.144657 4 Cl s
9 -0.087387 1 C pz 51 0.080390 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.060539D-01
MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406080 1 C s 34 -0.255578 2 Cl s
81 -0.255581 4 Cl s 68 0.155434 3 H s
35 -0.151901 2 Cl s 82 -0.151901 4 Cl s
33 0.148770 2 Cl s 80 0.148771 4 Cl s
94 -0.136098 4 Cl pz 2 -0.129566 1 C s
Vector 15 Occ=1.000000D+00 E=-5.547882D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235732 2 Cl pz 94 -0.212349 4 Cl pz
68 -0.197219 3 H s 7 0.172673 1 C px
38 -0.151501 2 Cl pz 85 0.136283 4 Cl pz
8 -0.134001 1 C py 67 -0.125111 3 H s
3 0.115746 1 C px 9 0.111559 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.232059D-01
MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318646 4 Cl pz 45 0.293952 2 Cl px
9 0.211526 1 C pz 85 0.204598 4 Cl pz
36 -0.187006 2 Cl px 91 -0.151556 4 Cl pz
35 0.139011 2 Cl s 82 -0.139003 4 Cl s
42 0.138056 2 Cl px 97 -0.132242 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.546348D-01
MO Center= -6.8D-03, -2.2D-02, 2.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294095 2 Cl py 93 0.268463 4 Cl py
92 0.232691 4 Cl px 45 0.182815 2 Cl px
37 -0.177669 2 Cl py 49 0.161954 2 Cl py
84 -0.162582 4 Cl py 96 0.148592 4 Cl py
83 -0.142991 4 Cl px 43 0.131412 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.029069D-01
MO Center= 1.6D-02, 3.8D-03, 6.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.279838 4 Cl px 45 0.229375 2 Cl px
93 -0.230358 4 Cl py 47 0.223795 2 Cl pz
46 -0.204357 2 Cl py 95 0.182539 4 Cl px
83 -0.172684 4 Cl px 50 0.155962 2 Cl pz
96 -0.149323 4 Cl py 36 -0.143083 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.977806D-01
MO Center= 1.2D-01, -3.3D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408359 4 Cl py 46 -0.368567 2 Cl py
96 0.261574 4 Cl py 84 -0.248443 4 Cl py
49 -0.236563 2 Cl py 37 0.223507 2 Cl py
90 0.187848 4 Cl py 43 -0.168865 2 Cl py
47 0.146478 2 Cl pz 45 -0.102935 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.907561D-01
MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401902 4 Cl px 47 0.371953 2 Cl pz
95 -0.265948 4 Cl px 50 0.242287 2 Cl pz
83 0.241307 4 Cl px 38 -0.227273 2 Cl pz
89 -0.182702 4 Cl px 44 0.173027 2 Cl pz
45 0.173579 2 Cl px 94 0.122602 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.305184D-02
MO Center= -5.3D-01, -3.0D-03, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389360 1 C py 16 0.374378 1 C py
11 0.270701 1 C px 8 0.264894 1 C py
10 -0.243320 1 C s 15 0.238405 1 C px
96 -0.188945 4 Cl py 49 -0.187721 2 Cl py
4 0.177038 1 C py 7 0.175250 1 C px
Vector 22 Occ=0.000000D+00 E= 5.980851D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.381316 3 H s 14 -1.484038 1 C s
15 0.867915 1 C px 16 -0.840535 1 C py
17 0.600380 1 C pz 51 -0.536321 2 Cl s
98 -0.536422 4 Cl s 10 -0.351776 1 C s
54 -0.234321 2 Cl pz 97 -0.196696 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.527505D-02
MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.331801 1 C s 51 -3.513736 2 Cl s
98 -3.513809 4 Cl s 101 1.753635 4 Cl pz
15 1.741350 1 C px 52 1.239800 2 Cl px
54 -1.142229 2 Cl pz 17 0.954023 1 C pz
16 -0.631734 1 C py 53 -0.520394 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.745442D-02
MO Center= 8.5D-02, 2.7D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.104405 2 Cl s 98 -4.104498 4 Cl s
17 3.004140 1 C pz 101 2.008137 4 Cl pz
52 -1.643031 2 Cl px 15 -1.387051 1 C px
54 0.994005 2 Cl pz 16 0.713355 1 C py
53 0.644651 2 Cl py 35 -0.346287 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.884708D-02
MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.159362 1 C s 10 -2.142440 1 C s
70 -2.147725 3 H s 51 -0.940680 2 Cl s
98 -0.940526 4 Cl s 52 0.583518 2 Cl px
53 -0.548600 2 Cl py 101 0.549614 4 Cl pz
97 -0.458315 4 Cl pz 100 -0.451086 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.505070D-02
MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.934238 1 C s 51 -1.127398 2 Cl s
98 -1.127419 4 Cl s 15 0.885610 1 C px
100 0.531755 4 Cl py 52 0.523584 2 Cl px
53 0.474225 2 Cl py 10 -0.461246 1 C s
17 0.425430 1 C pz 99 0.411758 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.458979D-02
MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.206831 1 C pz 51 1.060936 2 Cl s
98 -1.061186 4 Cl s 52 0.697503 2 Cl px
99 -0.627971 4 Cl px 15 -0.557119 1 C px
101 -0.475945 4 Cl pz 53 -0.416424 2 Cl py
100 0.380677 4 Cl py 95 0.353424 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.254209D-02
MO Center= -1.9D-02, -6.8D-02, 7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.374526 1 C s 51 -4.608977 2 Cl s
98 -4.608989 4 Cl s 15 3.012236 1 C px
17 1.680696 1 C pz 54 -1.468899 2 Cl pz
16 -1.221082 1 C py 10 -1.169157 1 C s
99 -1.127409 4 Cl px 101 0.691916 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.850117D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.331576 2 Cl py 100 -1.264963 4 Cl py
99 -0.686220 4 Cl px 52 0.556709 2 Cl px
49 -0.551461 2 Cl py 96 0.522975 4 Cl py
95 0.261865 4 Cl px 48 -0.206488 2 Cl px
51 0.170735 2 Cl s 98 -0.170641 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.070519D-01
MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.504486 2 Cl s 98 3.504560 4 Cl s
14 -2.968215 1 C s 15 -2.669099 1 C px
70 -2.651634 3 H s 10 -1.517846 1 C s
17 -1.200284 1 C pz 53 1.039674 2 Cl py
100 1.014972 4 Cl py 97 -0.685263 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.151060D-01
MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.196964 1 C s 10 1.384842 1 C s
15 -1.313923 1 C px 53 0.965605 2 Cl py
99 0.968443 4 Cl px 69 -0.955650 3 H s
16 -0.935627 1 C py 97 0.757220 4 Cl pz
54 0.742303 2 Cl pz 70 -0.686093 3 H s
Vector 32 Occ=0.000000D+00 E= 1.175002D-01
MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.990143 1 C pz 51 3.511561 2 Cl s
98 -3.511969 4 Cl s 15 -1.842279 1 C px
99 1.658243 4 Cl px 54 -1.574766 2 Cl pz
16 0.947394 1 C py 52 -0.858331 2 Cl px
100 -0.743277 4 Cl py 97 0.674178 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442930D-01
MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.726623 1 C s 70 -7.862065 3 H s
16 4.200200 1 C py 51 -2.787562 2 Cl s
98 -2.787413 4 Cl s 17 -1.781388 1 C pz
15 -1.697691 1 C px 53 -1.502252 2 Cl py
69 -1.427021 3 H s 101 1.399927 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.471932D-01
MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.502351 1 C pz 99 1.236528 4 Cl px
13 -1.116724 1 C pz 54 -0.983239 2 Cl pz
48 0.972967 2 Cl px 97 -0.944987 4 Cl pz
52 -0.855456 2 Cl px 15 -0.694016 1 C px
11 0.515639 1 C px 100 -0.467207 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.601920D-01
MO Center= -5.6D-02, -5.8D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.620800 1 C s 51 -11.351331 2 Cl s
98 -11.351194 4 Cl s 15 4.002605 1 C px
101 3.844245 4 Cl pz 52 2.904141 2 Cl px
35 2.734088 2 Cl s 82 2.734094 4 Cl s
54 -2.413144 2 Cl pz 17 2.379969 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.922792D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.756769 2 Cl s 98 -13.757403 4 Cl s
17 8.009966 1 C pz 101 4.293490 4 Cl pz
52 -3.923261 2 Cl px 15 -3.698110 1 C px
35 -3.491756 2 Cl s 82 3.491875 4 Cl s
16 1.901820 1 C py 53 1.546072 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.047127D-01
MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.760003 3 H s 16 -3.399680 1 C py
10 -3.120243 1 C s 70 2.388232 3 H s
15 2.169631 1 C px 51 -2.171333 2 Cl s
98 -2.170811 4 Cl s 17 1.808906 1 C pz
11 1.048984 1 C px 12 -0.985334 1 C py
Vector 38 Occ=0.000000D+00 E= 3.812454D-01
MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.421761 1 C s 10 3.286544 1 C s
69 -2.292646 3 H s 51 -1.901916 2 Cl s
98 -1.901979 4 Cl s 35 1.868687 2 Cl s
82 1.868814 4 Cl s 6 -1.395711 1 C s
16 1.272496 1 C py 101 1.278269 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.010758D-01
MO Center= -7.8D-02, 1.1D-01, -6.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.980381 2 Cl s 82 -1.980246 4 Cl s
97 1.389799 4 Cl pz 101 -1.352333 4 Cl pz
54 -1.225837 2 Cl pz 48 -0.974065 2 Cl px
50 0.947895 2 Cl pz 51 -0.900277 2 Cl s
98 0.900151 4 Cl s 17 0.735604 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.171707D-01
MO Center= -8.6D-02, -1.8D-01, 3.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.505870 1 C s 14 -6.648304 1 C s
6 -3.948701 1 C s 24 -2.207366 1 C dxx
27 -2.112505 1 C dyy 70 2.043174 3 H s
29 -2.016752 1 C dzz 97 1.690697 4 Cl pz
11 1.360722 1 C px 51 1.266786 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237611D-01
MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.638695 2 Cl py 112 -0.593808 4 Cl dyz
62 0.520936 2 Cl dxy 96 -0.500073 4 Cl py
28 0.470715 1 C dyz 53 -0.471217 2 Cl py
99 0.382374 4 Cl px 95 -0.376265 4 Cl px
100 0.334593 4 Cl py 110 -0.321198 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.507563D-01
MO Center= 7.6D-02, -7.8D-02, 5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.399324 2 Cl s 82 2.399253 4 Cl s
51 -2.334215 2 Cl s 98 -2.334269 4 Cl s
15 1.725480 1 C px 16 -1.733911 1 C py
70 1.576849 3 H s 69 1.553986 3 H s
14 1.386398 1 C s 54 -1.301110 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.578199D-01
MO Center= 5.3D-01, 4.3D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.819605 1 C s 51 -1.939251 2 Cl s
98 -1.939227 4 Cl s 10 1.421774 1 C s
48 1.335803 2 Cl px 95 1.296632 4 Cl px
15 1.017547 1 C px 35 0.845844 2 Cl s
82 0.845781 4 Cl s 99 -0.829917 4 Cl px
Vector 44 Occ=0.000000D+00 E= 4.590402D-01
MO Center= 6.3D-03, 8.7D-02, -1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.814239 1 C s 35 -1.697355 2 Cl s
82 -1.697377 4 Cl s 97 1.384409 4 Cl pz
49 -1.054980 2 Cl py 50 -0.850733 2 Cl pz
48 0.688064 2 Cl px 101 -0.685860 4 Cl pz
34 0.575370 2 Cl s 81 0.575394 4 Cl s
Vector 45 Occ=0.000000D+00 E= 4.623849D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.473177 2 Cl s 98 -2.473570 4 Cl s
50 1.463497 2 Cl pz 13 1.329724 1 C pz
97 1.120365 4 Cl pz 17 1.114600 1 C pz
95 -0.819670 4 Cl px 99 0.742348 4 Cl px
52 -0.721821 2 Cl px 11 -0.613950 1 C px
Vector 46 Occ=0.000000D+00 E= 4.704236D-01
MO Center= -2.5D-01, 5.6D-02, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.389601 1 C s 70 -3.341849 3 H s
69 -2.536496 3 H s 16 1.827842 1 C py
51 -1.359796 2 Cl s 98 -1.359394 4 Cl s
15 -1.063788 1 C px 17 -0.925466 1 C pz
10 -0.829346 1 C s 6 0.637185 1 C s
Vector 47 Occ=0.000000D+00 E= 4.766280D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.783532 1 C pz 48 -1.581497 2 Cl px
97 1.488509 4 Cl pz 49 1.137173 2 Cl py
95 0.964050 4 Cl px 11 -0.823449 1 C px
96 -0.819610 4 Cl py 99 -0.785864 4 Cl px
100 0.664303 4 Cl py 52 0.638273 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.887519D-01
MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.109909 2 Cl px 95 -0.958725 4 Cl px
96 -0.878785 4 Cl py 49 0.801041 2 Cl py
99 0.706643 4 Cl px 52 -0.652164 2 Cl px
53 -0.618737 2 Cl py 65 -0.596400 2 Cl dyz
100 0.590680 4 Cl py 109 0.480701 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122168D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.225349 1 C s 51 -3.825486 2 Cl s
98 -3.825382 4 Cl s 14 3.090190 1 C s
70 2.345671 3 H s 15 2.063791 1 C px
35 1.992592 2 Cl s 82 1.992398 4 Cl s
6 -1.490440 1 C s 16 -1.259301 1 C py
Vector 50 Occ=0.000000D+00 E= 5.335060D-01
MO Center= 6.5D-02, -8.3D-04, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.555620 2 Cl s 98 -5.555911 4 Cl s
35 -3.098349 2 Cl s 82 3.098398 4 Cl s
17 2.434849 1 C pz 101 1.502557 4 Cl pz
13 1.328616 1 C pz 34 1.268508 2 Cl s
81 -1.268534 4 Cl s 52 -1.251699 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.435287D-01
MO Center= -2.3D-01, -7.8D-03, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.716681 1 C s 12 -0.987053 1 C py
16 0.894084 1 C py 70 -0.880293 3 H s
68 0.777811 3 H s 35 0.580110 2 Cl s
82 0.579630 4 Cl s 10 -0.574390 1 C s
64 -0.451691 2 Cl dyy 112 0.401667 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.441538D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.940243 2 Cl py 96 -0.899603 4 Cl py
51 0.875208 2 Cl s 98 -0.875563 4 Cl s
65 0.800945 2 Cl dyz 100 0.519799 4 Cl py
35 -0.487844 2 Cl s 82 0.488400 4 Cl s
52 -0.448361 2 Cl px 46 -0.438538 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.608216D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.482062 1 C s 14 -7.718484 1 C s
35 -4.279014 2 Cl s 82 -4.278883 4 Cl s
51 4.159559 2 Cl s 98 4.159647 4 Cl s
69 -4.053945 3 H s 6 -2.591116 1 C s
11 -1.813132 1 C px 29 -1.638375 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.924072D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.676185 1 C s 69 -2.187304 3 H s
12 1.922397 1 C py 35 1.913271 2 Cl s
82 1.913274 4 Cl s 10 1.732260 1 C s
51 -1.522700 2 Cl s 98 -1.522621 4 Cl s
52 0.713284 2 Cl px 34 -0.698021 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.403302D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.870749 1 C s 35 8.605054 2 Cl s
82 8.604506 4 Cl s 10 -6.700323 1 C s
51 -5.618242 2 Cl s 98 -5.617823 4 Cl s
34 -2.880574 2 Cl s 81 -2.880379 4 Cl s
6 2.255032 1 C s 11 -2.245429 1 C px
Vector 56 Occ=0.000000D+00 E= 6.464680D-01
MO Center= -3.1D-02, 1.4D-03, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.185310 2 Cl s 82 -9.186187 4 Cl s
51 -6.638439 2 Cl s 98 6.639046 4 Cl s
17 -3.465923 1 C pz 34 -3.226183 2 Cl s
81 3.226471 4 Cl s 13 2.301000 1 C pz
101 -2.220457 4 Cl pz 61 -1.883388 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.190620D-01
MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.546131 2 Cl s 82 -3.546121 4 Cl s
51 -3.006121 2 Cl s 98 3.006144 4 Cl s
17 -2.199209 1 C pz 13 2.017350 1 C pz
52 1.132482 2 Cl px 95 1.129355 4 Cl px
34 -1.032483 2 Cl s 48 -1.027675 2 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924852D-01
MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.281544 1 C py 68 -2.115500 3 H s
70 1.573409 3 H s 16 -1.512210 1 C py
14 -1.239012 1 C s 10 1.206876 1 C s
112 0.990880 4 Cl dyz 13 -0.928810 1 C pz
35 0.883971 2 Cl s 82 0.884187 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.315631D-01
MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.997525 2 Cl s 82 1.996994 4 Cl s
14 1.837224 1 C s 6 -1.751722 1 C s
10 1.476533 1 C s 68 1.422127 3 H s
11 1.137950 1 C px 27 -1.118493 1 C dyy
24 -0.951972 1 C dxx 34 -0.903489 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.908822D-01
MO Center= -1.4D-01, 4.3D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.293602 2 Cl s 82 -4.293340 4 Cl s
34 -1.791053 2 Cl s 81 1.790978 4 Cl s
51 -1.534956 2 Cl s 98 1.534905 4 Cl s
111 1.394244 4 Cl dyy 64 -1.283718 2 Cl dyy
108 1.278778 4 Cl dxx 97 1.248908 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.279141D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.081711 1 C s 35 -4.864495 2 Cl s
82 -4.864463 4 Cl s 11 2.573281 1 C px
14 -2.163137 1 C s 34 1.501955 2 Cl s
81 1.501957 4 Cl s 51 1.401118 2 Cl s
98 1.401090 4 Cl s 97 1.282356 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.608849D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.109749 2 Cl s 82 -4.110361 4 Cl s
13 2.082406 1 C pz 34 -1.348929 2 Cl s
81 1.349121 4 Cl s 51 -1.204276 2 Cl s
98 1.204432 4 Cl s 48 -1.095490 2 Cl px
64 -1.057415 2 Cl dyy 97 1.009619 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.071776D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.254801 1 C s 35 -3.822939 2 Cl s
82 -3.823178 4 Cl s 14 -3.455659 1 C s
25 -2.094480 1 C dxy 68 -1.834192 3 H s
6 -1.406668 1 C s 34 1.232038 2 Cl s
81 1.232111 4 Cl s 24 -1.174304 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.167554D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.659350 1 C s 35 -4.654150 2 Cl s
82 -4.653559 4 Cl s 14 -3.881648 1 C s
27 -2.779653 1 C dyy 6 -2.069841 1 C s
11 1.911819 1 C px 51 1.867164 2 Cl s
98 1.867018 4 Cl s 12 -1.299612 1 C py
Vector 65 Occ=0.000000D+00 E= 1.203331D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.971283 2 Cl s 82 -4.971907 4 Cl s
13 4.130256 1 C pz 11 -1.906809 1 C px
26 1.713288 1 C dxz 97 1.594137 4 Cl pz
48 -1.353561 2 Cl px 34 -1.283981 2 Cl s
81 1.284119 4 Cl s 28 1.060403 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.255359D+00
MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.885348 1 C s 26 -2.541027 1 C dxz
68 2.096715 3 H s 35 -2.054368 2 Cl s
82 -2.053984 4 Cl s 24 -2.035054 1 C dxx
27 -1.840920 1 C dyy 6 -1.810130 1 C s
69 -1.528053 3 H s 28 1.385695 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342760D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.022968 1 C dyz 26 -1.805135 1 C dxz
29 -1.798528 1 C dzz 25 -1.757235 1 C dxy
76 -1.269587 3 H pz 24 1.217211 1 C dxx
63 1.136573 2 Cl dxz 113 1.136177 4 Cl dzz
94 -1.037772 4 Cl pz 13 -0.904847 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412326D+00
MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.366103 1 C s 68 4.222357 3 H s
6 -4.155606 1 C s 29 -3.599021 1 C dzz
24 -3.362283 1 C dxx 27 -3.277056 1 C dyy
25 2.112462 1 C dxy 75 -1.902216 3 H py
69 1.810507 3 H s 35 1.705539 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504188D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.077562 1 C s 68 -2.894544 3 H s
14 -2.767495 1 C s 29 -2.712852 1 C dzz
69 -2.538642 3 H s 24 -1.992997 1 C dxx
27 -1.597869 1 C dyy 11 -1.464825 1 C px
12 1.470483 1 C py 26 1.361593 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.754885D+00
MO Center= 1.6D-01, -7.6D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.441629 2 Cl s 82 -11.441367 4 Cl s
51 -5.088322 2 Cl s 98 5.088293 4 Cl s
61 -3.584714 2 Cl dxx 64 -3.571866 2 Cl dyy
113 3.574174 4 Cl dzz 108 3.543190 4 Cl dxx
111 3.558452 4 Cl dyy 66 -3.519511 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774632D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.124410 2 Cl s 82 11.124848 4 Cl s
14 7.094796 1 C s 10 -5.479213 1 C s
51 -4.414588 2 Cl s 98 -4.414833 4 Cl s
113 -3.654191 4 Cl dzz 61 -3.550494 2 Cl dxx
66 -3.545542 2 Cl dzz 64 -3.430904 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258310D+00
MO Center= 6.3D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.313470 2 Cl py 93 -1.274176 4 Cl py
43 1.240690 2 Cl py 90 1.202982 4 Cl py
49 0.726104 2 Cl py 96 0.718508 4 Cl py
92 -0.613089 4 Cl px 89 0.584869 4 Cl px
14 -0.546654 1 C s 45 -0.536650 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270906D+00
MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.438017 4 Cl px 89 1.340838 4 Cl px
47 1.087547 2 Cl pz 44 -0.960564 2 Cl pz
95 0.923495 4 Cl px 42 -0.828478 2 Cl px
45 0.817165 2 Cl px 48 -0.633658 2 Cl px
50 -0.622918 2 Cl pz 46 0.603603 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308756D+00
MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.453993 4 Cl py 90 -1.306856 4 Cl py
46 -1.162757 2 Cl py 43 1.082312 2 Cl py
47 0.921865 2 Cl pz 96 -0.828510 4 Cl py
44 -0.772625 2 Cl pz 49 0.691735 2 Cl py
84 0.510390 4 Cl py 50 -0.500418 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321737D+00
MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.248669 4 Cl px 89 -1.131764 4 Cl px
47 1.083785 2 Cl pz 44 -1.027828 2 Cl pz
68 0.885213 3 H s 45 0.792041 2 Cl px
95 -0.696869 4 Cl px 50 -0.669259 2 Cl pz
42 -0.662032 2 Cl px 93 -0.614854 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365827D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258543 4 Cl pz 45 -1.053235 2 Cl px
91 -1.048304 4 Cl pz 42 0.885772 2 Cl px
97 -0.651840 4 Cl pz 46 0.612311 2 Cl py
57 -0.583307 2 Cl dxz 13 0.570231 1 C pz
43 -0.518646 2 Cl py 48 0.514157 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.383106D+00
MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.855745 1 C s 68 1.214396 3 H s
103 0.869609 4 Cl dxy 45 0.754361 2 Cl px
94 0.705275 4 Cl pz 56 0.639349 2 Cl dxy
42 -0.628433 2 Cl px 69 -0.595042 3 H s
91 -0.589823 4 Cl pz 109 -0.560095 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398986D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923657 2 Cl dyz 103 0.657315 4 Cl dxy
65 -0.625098 2 Cl dyz 105 -0.594083 4 Cl dyy
68 0.536033 3 H s 102 0.528021 4 Cl dxx
109 -0.433200 4 Cl dxy 111 0.424653 4 Cl dyy
57 0.415575 2 Cl dxz 58 -0.399873 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402550D+00
MO Center= 7.1D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.152674 2 Cl dyz 103 -0.953179 4 Cl dxy
65 -0.732154 2 Cl dyz 109 0.620520 4 Cl dxy
105 0.428954 4 Cl dyy 56 0.401116 2 Cl dxy
93 -0.400951 4 Cl py 102 -0.401506 4 Cl dxx
46 0.395659 2 Cl py 57 0.385242 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.412993D+00
MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.810436 2 Cl s 98 -0.810397 4 Cl s
94 -0.802295 4 Cl pz 17 0.702340 1 C pz
103 -0.699984 4 Cl dxy 47 -0.643916 2 Cl pz
57 -0.638789 2 Cl dxz 63 0.561283 2 Cl dxz
91 0.560155 4 Cl pz 56 0.539656 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.461426D+00
MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.448092 1 C s 35 -0.998259 2 Cl s
82 -0.998203 4 Cl s 57 -0.907905 2 Cl dxz
94 -0.873351 4 Cl pz 68 -0.852534 3 H s
70 0.702804 3 H s 103 0.688850 4 Cl dxy
45 -0.677410 2 Cl px 91 0.655533 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494293D+00
MO Center= 1.2D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.156383 4 Cl dyz 112 -1.042964 4 Cl dyz
56 -0.884082 2 Cl dxy 62 0.768863 2 Cl dxy
28 -0.721710 1 C dyz 104 0.610244 4 Cl dxz
110 -0.500144 4 Cl dxz 59 0.470907 2 Cl dyz
55 -0.467426 2 Cl dxx 61 0.459186 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.532155D+00
MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.039619 4 Cl dyz 112 -0.892247 4 Cl dyz
104 0.871877 4 Cl dxz 110 -0.821024 4 Cl dxz
59 -0.807458 2 Cl dyz 65 0.695399 2 Cl dyz
10 -0.634360 1 C s 12 -0.544292 1 C py
61 -0.536791 2 Cl dxx 55 0.532737 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.547215D+00
MO Center= 8.8D-02, -3.1D-02, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.733177 3 H s 10 1.693128 1 C s
35 -1.646207 2 Cl s 82 -1.646384 4 Cl s
66 0.928698 2 Cl dzz 56 -0.779072 2 Cl dxy
6 -0.714043 1 C s 104 0.713391 4 Cl dxz
108 0.700588 4 Cl dxx 110 -0.693797 4 Cl dxz
Vector 85 Occ=0.000000D+00 E= 2.571229D+00
MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.038363 4 Cl dxz 110 -0.868915 4 Cl dxz
60 0.689842 2 Cl dzz 35 -0.678424 2 Cl s
63 0.679731 2 Cl dxz 82 0.678341 4 Cl s
57 -0.661231 2 Cl dxz 106 -0.654480 4 Cl dyz
112 0.618674 4 Cl dyz 64 0.552456 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.737619D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.725148 2 Cl s 82 -4.725309 4 Cl s
13 2.345941 1 C pz 111 1.278320 4 Cl dyy
34 -1.214031 2 Cl s 81 1.214094 4 Cl s
108 1.202459 4 Cl dxx 94 1.160414 4 Cl pz
11 -1.083017 1 C px 64 -1.077209 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765260D+00
MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.228665 3 H s 12 -1.593131 1 C py
35 -1.219629 2 Cl s 82 -1.218593 4 Cl s
67 -1.142102 3 H s 70 -1.066009 3 H s
16 0.982065 1 C py 6 -0.905346 1 C s
7 0.904068 1 C px 11 0.906027 1 C px
Vector 88 Occ=0.000000D+00 E= 2.782570D+00
MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.797803 1 C s 35 -2.661634 2 Cl s
82 -2.661833 4 Cl s 11 1.495727 1 C px
68 1.252656 3 H s 8 -1.114614 1 C py
14 -1.037162 1 C s 63 0.851878 2 Cl dxz
51 0.789087 2 Cl s 98 0.789129 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.020996D+00
MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.654790 3 H s 35 2.271150 2 Cl s
82 2.271250 4 Cl s 10 -2.152362 1 C s
94 -1.987739 4 Cl pz 29 -1.930135 1 C dzz
6 -1.563580 1 C s 45 -1.557669 2 Cl px
14 1.150088 1 C s 91 1.019088 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.259467D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.277518 3 H s 10 -2.355626 1 C s
25 1.714049 1 C dxy 14 1.619026 1 C s
35 1.427363 2 Cl s 82 1.427562 4 Cl s
19 -1.160239 1 C dxy 26 -1.036143 1 C dxz
28 1.034190 1 C dyz 7 0.847215 1 C px
Vector 91 Occ=0.000000D+00 E= 3.277830D+00
MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.003928 1 C pz 94 1.670176 4 Cl pz
26 1.386949 1 C dxz 45 -1.318795 2 Cl px
13 1.234903 1 C pz 5 -1.147649 1 C pz
29 1.077147 1 C dzz 113 -1.062801 4 Cl dzz
7 -0.925147 1 C px 63 -0.908127 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.330845D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.164623 3 H s 27 -1.215319 1 C dyy
6 -1.156049 1 C s 11 1.123127 1 C px
10 1.057934 1 C s 35 -0.975295 2 Cl s
82 -0.975286 4 Cl s 20 -0.798998 1 C dxz
18 -0.768146 1 C dxx 29 -0.758073 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357803D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.487725 1 C dyz 28 -1.165802 1 C dyz
20 0.908909 1 C dxz 35 -0.852644 2 Cl s
82 0.852738 4 Cl s 26 -0.691868 1 C dxz
13 -0.485976 1 C pz 19 -0.451118 1 C dxy
18 -0.438936 1 C dxx 25 0.361043 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.475538D+00
MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.386158 3 H s 8 -2.030061 1 C py
6 -1.963920 1 C s 7 1.955433 1 C px
10 1.921098 1 C s 27 -1.545689 1 C dyy
26 -1.474686 1 C dxz 9 1.384985 1 C pz
28 1.330910 1 C dyz 75 -1.292285 3 H py
Vector 95 Occ=0.000000D+00 E= 3.496279D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.648221 2 Cl s 82 -1.648680 4 Cl s
20 -0.957163 1 C dxz 113 0.910961 4 Cl dzz
34 0.898843 2 Cl s 81 -0.899055 4 Cl s
9 -0.845219 1 C pz 23 -0.776202 1 C dzz
51 -0.777175 2 Cl s 98 0.777358 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513865D+00
MO Center= -5.2D-01, 1.9D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.521293 1 C s 6 -1.536674 1 C s
35 -1.543180 2 Cl s 82 -1.542784 4 Cl s
113 1.257287 4 Cl dzz 24 -1.239455 1 C dxx
27 -1.137879 1 C dyy 68 1.115402 3 H s
94 -1.021266 4 Cl pz 20 0.911415 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.964886D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.835055 3 H px 72 0.808254 3 H py
74 -0.700548 3 H px 14 0.663778 1 C s
75 -0.658576 3 H py 10 0.439308 1 C s
24 -0.394452 1 C dxx 21 -0.384591 1 C dyy
51 -0.384617 2 Cl s 98 -0.384653 4 Cl s
Vector 98 Occ=0.000000D+00 E= 4.022783D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.145879 2 Cl s 81 1.146005 4 Cl s
13 1.132115 1 C pz 73 1.068825 3 H pz
76 -1.050169 3 H pz 28 0.664935 1 C dyz
22 -0.542810 1 C dyz 11 -0.522695 1 C px
71 -0.493508 3 H px 74 0.484892 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494054D+00
MO Center= 6.3D-02, -9.5D-03, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.491451 2 Cl s 82 7.491168 4 Cl s
34 4.822346 2 Cl s 81 4.822128 4 Cl s
14 3.701260 1 C s 113 -3.106494 4 Cl dzz
61 -3.026815 2 Cl dxx 66 -3.028746 2 Cl dzz
108 -2.949062 4 Cl dxx 64 -2.928717 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.575162D+00
MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.195153 2 Cl s 82 -8.195478 4 Cl s
34 4.704433 2 Cl s 81 -4.704578 4 Cl s
108 3.094489 4 Cl dxx 111 3.102243 4 Cl dyy
64 -3.074981 2 Cl dyy 66 -3.028589 2 Cl dzz
61 -2.961207 2 Cl dxx 51 -2.860196 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.759089D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.005240 2 Cl s 82 2.005362 4 Cl s
10 -1.759258 1 C s 34 1.285729 2 Cl s
81 1.285776 4 Cl s 69 1.207024 3 H s
19 -0.984349 1 C dxy 72 0.836672 3 H py
111 -0.769064 4 Cl dyy 22 -0.744976 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.640739D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.674985 1 C s 10 6.561259 1 C s
18 -3.208155 1 C dxx 21 -3.204100 1 C dyy
23 -3.210515 1 C dzz 24 -2.486984 1 C dxx
27 -2.488382 1 C dyy 29 -2.495067 1 C dzz
2 -1.847735 1 C s 14 -1.638849 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433756D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407167 2 Cl s 81 3.407185 4 Cl s
35 3.348477 2 Cl s 82 3.348523 4 Cl s
32 -2.229334 2 Cl s 79 -2.229349 4 Cl s
55 -1.805454 2 Cl dxx 58 -1.804953 2 Cl dyy
60 -1.804000 2 Cl dzz 102 -1.803511 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437116D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533771 2 Cl s 82 -3.533771 4 Cl s
34 3.395799 2 Cl s 81 -3.395774 4 Cl s
32 -2.230931 2 Cl s 79 2.230916 4 Cl s
55 -1.824112 2 Cl dxx 58 -1.819236 2 Cl dyy
60 -1.820678 2 Cl dzz 107 1.827564 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589918D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.256236 2 Cl py 37 2.232838 2 Cl py
87 2.229964 4 Cl py 84 2.206820 4 Cl py
43 -1.582840 2 Cl py 90 -1.564224 4 Cl py
86 0.958909 4 Cl px 83 0.948938 4 Cl px
39 0.908035 2 Cl px 36 0.898555 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592130D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361608 4 Cl px 83 2.337590 4 Cl px
89 -1.659551 4 Cl px 41 -1.619788 2 Cl pz
38 -1.603296 2 Cl pz 39 -1.525048 2 Cl px
36 -1.509566 2 Cl px 44 1.138484 2 Cl pz
42 1.071379 2 Cl px 40 -0.987415 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599854D+01
MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372593 4 Cl py 84 2.350243 4 Cl py
40 -2.013858 2 Cl py 37 -1.994813 2 Cl py
90 -1.678864 4 Cl py 43 1.423277 2 Cl py
41 1.368127 2 Cl pz 38 1.355350 2 Cl pz
44 -0.970556 2 Cl pz 93 0.903596 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610963D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.248246 4 Cl px 83 2.229508 4 Cl px
41 1.935221 2 Cl pz 38 1.918968 2 Cl pz
89 -1.605758 4 Cl px 39 1.402143 2 Cl px
36 1.390613 2 Cl px 44 -1.379395 2 Cl pz
42 -1.004867 2 Cl px 87 -0.959663 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678080D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477778 4 Cl pz 88 2.481796 4 Cl pz
36 -1.934727 2 Cl px 39 -1.937823 2 Cl px
91 -1.888730 4 Cl pz 42 1.474765 2 Cl px
94 1.322894 4 Cl pz 38 1.226506 2 Cl pz
41 1.228508 2 Cl pz 45 -1.028796 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750188D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536396 4 Cl pz 88 2.525509 4 Cl pz
91 -2.009369 4 Cl pz 36 1.855580 2 Cl px
39 1.847546 2 Cl px 38 -1.555426 2 Cl pz
41 -1.548903 2 Cl pz 94 1.556127 4 Cl pz
42 -1.471703 2 Cl px 44 1.229341 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404304D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729829 1 C s 6 5.358615 1 C s
2 -4.391909 1 C s 29 -2.785101 1 C dzz
24 -2.715576 1 C dxx 27 -2.671641 1 C dyy
18 -2.642588 1 C dxx 23 -2.649534 1 C dzz
21 -2.635154 1 C dyy 1 2.513413 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213433D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398958 2 Cl s 78 1.398965 4 Cl s
32 -1.246639 2 Cl s 79 -1.246645 4 Cl s
30 -1.099775 2 Cl s 77 -1.099780 4 Cl s
34 0.775639 2 Cl s 35 0.772572 2 Cl s
81 0.775641 4 Cl s 82 0.772581 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213710D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399187 2 Cl s 78 -1.399181 4 Cl s
32 -1.247888 2 Cl s 79 1.247883 4 Cl s
30 -1.099826 2 Cl s 77 1.099821 4 Cl s
35 0.806986 2 Cl s 82 -0.806987 4 Cl s
34 0.771413 2 Cl s 81 -0.771409 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.922 0.922 0.997
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.997 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.947
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.982
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.959 0.960 0.955 0.844 0.870 0.994 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.891 0.877 0.992 0.950 0.992 0.998 0.989 0.936
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.995 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.996 1.000 0.768 1.000 0.769 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03414429 y = -0.02343879 z = 0.02134578
moments of inertia (a.u.)
------------------
460.645042279439 57.343366503419 181.125852268038
57.343366503419 546.826069133926 -94.141461453442
181.125852268038 -94.141461453442 144.847354389493
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.223690 0.361406 -0.592887 0.007792
1 0 1 0 0.259070 0.119361 0.136280 0.003429
1 0 0 1 -0.164762 0.138208 -0.306367 0.003397
2 2 0 0 -22.804578 -42.504955 -39.455591 59.155968
2 1 1 0 -0.944055 14.400751 14.693436 -30.038242
2 1 0 1 0.394051 43.307737 43.242218 -86.155904
2 0 2 0 -23.249827 -20.307518 -18.795614 15.853305
2 0 1 1 -0.417528 -22.653114 -22.154958 44.390544
2 0 0 2 -22.891347 -118.333760 -115.441586 210.883999
Line search:
step= 1.00 grad=-5.3D-07 hess= 1.0D-07 energy= -959.031004 mode=accept
new step= 1.00 predicted energy= -959.031004
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.59210574 0.18953269 -0.31837306
2 Cl 17.0000 0.74174252 -0.36962599 -1.22239415
3 H 1.0000 -1.22739453 0.92236943 -0.78573177
4 Cl 17.0000 -0.46032179 0.24858182 1.38108638
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.8872115669
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0077921044 0.0034292870 0.0033971052
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 89.4
Time prior to 1st pass: 89.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0310044613 -1.08D+03 1.16D-06 5.28D-09 91.7
9.71D-07 6.04D-09
d= 0,ls=0.0,diis 2 -959.0310044615 -2.62D-10 5.03D-07 8.24D-09 94.1
4.01D-07 6.54D-09
Total DFT energy = -959.031004461548
One electron energy = -1572.469702331116
Coulomb energy = 549.749621424445
Exchange-Corr. energy = -62.198135121822
Nuclear repulsion energy = 125.887211566945
Numeric. integr. density = 40.999999412455
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027040D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653349 4 Cl s 77 0.411046 4 Cl s
31 -0.028477 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027040D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653349 2 Cl s 30 0.411046 2 Cl s
78 0.028477 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066686D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566541 1 C s 2 0.453591 1 C s
10 0.048167 1 C s 6 0.029059 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845294D+00
MO Center= -1.1D-01, 7.0D-02, 6.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.519240 4 Cl s 79 0.420218 4 Cl s
33 -0.331083 2 Cl s 78 -0.276149 4 Cl s
32 -0.267930 2 Cl s 31 0.176073 2 Cl s
77 -0.102843 4 Cl s 30 0.065573 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845288D+00
MO Center= 3.9D-01, -1.9D-01, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.519212 2 Cl s 32 0.420227 2 Cl s
80 0.331040 4 Cl s 31 -0.276150 2 Cl s
79 0.267943 4 Cl s 78 -0.176076 4 Cl s
30 -0.102843 2 Cl s 77 -0.065573 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.569980D+00
MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.191456 4 Cl pz 88 0.322972 4 Cl pz
36 -0.207199 2 Cl px 84 0.164279 4 Cl py
83 0.150570 4 Cl px 38 0.132635 2 Cl pz
37 0.056200 2 Cl py 39 -0.056159 2 Cl px
87 0.044530 4 Cl py 91 0.044619 4 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.569976D+00
MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.994973 2 Cl px 38 -0.637476 2 Cl pz
37 -0.270004 2 Cl py 39 0.269713 2 Cl px
85 0.248108 4 Cl pz 41 -0.172807 2 Cl pz
40 -0.073194 2 Cl py 88 0.067266 4 Cl pz
42 0.037122 2 Cl px 84 0.034217 4 Cl py
Vector 8 Occ=1.000000D+00 E=-7.565448D+00
MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.007623 4 Cl py 83 0.680290 4 Cl px
87 0.273049 4 Cl py 85 -0.224562 4 Cl pz
86 0.184347 4 Cl px 37 0.075429 2 Cl py
88 -0.060855 4 Cl pz 90 0.036223 4 Cl py
36 0.031246 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.565445D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.119625 2 Cl py 36 0.462514 2 Cl px
40 0.303401 2 Cl py 38 0.247082 2 Cl pz
39 0.125332 2 Cl px 84 -0.067964 4 Cl py
41 0.066956 2 Cl pz 83 -0.045785 4 Cl px
43 0.040349 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563413D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.022186 4 Cl px 84 -0.697484 4 Cl py
86 0.276962 4 Cl px 87 -0.188985 4 Cl py
38 -0.044940 2 Cl pz 89 0.036783 4 Cl px
85 -0.033013 4 Cl pz 90 -0.025080 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563411D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.023390 2 Cl pz 36 0.534437 2 Cl px
37 -0.446643 2 Cl py 41 0.277290 2 Cl pz
39 0.144805 2 Cl px 40 -0.121018 2 Cl py
83 0.044810 4 Cl px 44 0.036810 2 Cl pz
84 -0.030647 4 Cl py
Vector 12 Occ=1.000000D+00 E=-1.031512D+00
MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391695 2 Cl s 81 0.391725 4 Cl s
6 0.289957 1 C s 33 -0.228133 2 Cl s
80 -0.228151 4 Cl s 35 0.126559 2 Cl s
82 0.126571 4 Cl s 32 -0.117697 2 Cl s
79 -0.117706 4 Cl s 2 -0.104397 1 C s
Vector 13 Occ=1.000000D+00 E=-9.516257D-01
MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481544 2 Cl s 81 -0.481519 4 Cl s
33 -0.279302 2 Cl s 80 0.279288 4 Cl s
35 0.174846 2 Cl s 82 -0.174837 4 Cl s
32 -0.144167 2 Cl s 79 0.144159 4 Cl s
9 -0.095759 1 C pz 51 0.081542 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.350073D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.420771 1 C s 34 -0.274520 2 Cl s
81 -0.274521 4 Cl s 35 -0.170375 2 Cl s
82 -0.170375 4 Cl s 10 0.163298 1 C s
33 0.161934 2 Cl s 80 0.161935 4 Cl s
2 -0.134385 1 C s 68 0.129636 3 H s
Vector 15 Occ=1.000000D+00 E=-5.686103D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219400 2 Cl pz 94 -0.200370 4 Cl pz
68 -0.191563 3 H s 7 0.173355 1 C px
8 -0.167721 1 C py 38 -0.141895 2 Cl pz
85 0.129327 4 Cl pz 67 -0.125963 3 H s
9 0.119884 1 C pz 3 0.113080 1 C px
Vector 16 Occ=1.000000D+00 E=-5.368719D-01
MO Center= 1.3D-02, -1.1D-02, 8.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307621 4 Cl pz 45 0.289036 2 Cl px
9 0.230781 1 C pz 85 0.199264 4 Cl pz
36 -0.185248 2 Cl px 35 0.146686 2 Cl s
82 -0.146675 4 Cl s 91 -0.147240 4 Cl pz
5 0.138234 1 C pz 42 0.136646 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.946622D-01
MO Center= -1.6D-01, -3.8D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266596 2 Cl py 93 0.229832 4 Cl py
92 0.198948 4 Cl px 8 0.190480 1 C py
37 -0.163164 2 Cl py 7 0.159060 1 C px
84 -0.140808 4 Cl py 12 0.128995 1 C py
11 0.128319 1 C px 49 0.128721 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.154765D-01
MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385187 2 Cl py 93 -0.383498 4 Cl py
96 -0.235880 4 Cl py 37 -0.234528 2 Cl py
49 0.235447 2 Cl py 84 0.233377 4 Cl py
43 0.178543 2 Cl py 90 -0.177687 4 Cl py
92 -0.152743 4 Cl px 45 0.149480 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.054332D-01
MO Center= 3.2D-02, -4.5D-03, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296514 4 Cl px 45 0.239450 2 Cl px
47 0.233286 2 Cl pz 93 -0.216036 4 Cl py
95 0.191578 4 Cl px 46 -0.186722 2 Cl py
83 -0.182460 4 Cl px 50 0.161749 2 Cl pz
36 -0.148946 2 Cl px 38 -0.141961 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.935242D-01
MO Center= 9.0D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398503 2 Cl pz 92 -0.374434 4 Cl px
50 0.256765 2 Cl pz 95 -0.247047 4 Cl px
38 -0.243962 2 Cl pz 83 0.224508 4 Cl px
44 0.185822 2 Cl pz 89 -0.170485 4 Cl px
93 0.153495 4 Cl py 45 0.135338 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.791226D-01
MO Center= -3.2D-01, 1.8D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336525 1 C py 8 0.303402 1 C py
93 -0.242373 4 Cl py 46 -0.230344 2 Cl py
11 0.224183 1 C px 96 -0.208496 4 Cl py
49 -0.204214 2 Cl py 4 0.199713 1 C py
7 0.198620 1 C px 45 -0.177755 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.295258D-03
MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.718808 3 H s 14 -2.058841 1 C s
16 -0.993945 1 C py 15 0.847696 1 C px
17 0.627488 1 C pz 51 -0.479263 2 Cl s
98 -0.479389 4 Cl s 10 -0.374733 1 C s
35 0.223834 2 Cl s 82 0.223846 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.950967D-02
MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.115344 1 C s 51 -3.678624 2 Cl s
98 -3.678764 4 Cl s 15 1.842544 1 C px
101 1.717880 4 Cl pz 52 1.187321 2 Cl px
54 -1.161908 2 Cl pz 17 1.027280 1 C pz
16 -0.743356 1 C py 70 0.619816 3 H s
Vector 24 Occ=0.000000D+00 E= 3.467292D-02
MO Center= 7.1D-02, 3.4D-03, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.446808 2 Cl s 98 -4.446945 4 Cl s
17 3.206602 1 C pz 101 2.088459 4 Cl pz
52 -1.723941 2 Cl px 15 -1.480529 1 C px
54 1.001804 2 Cl pz 16 0.761432 1 C py
53 0.689969 2 Cl py 35 -0.464034 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.571120D-02
MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.049355 1 C s 10 -2.574923 1 C s
70 -1.819129 3 H s 51 -1.575381 2 Cl s
98 -1.575144 4 Cl s 101 0.910662 4 Cl pz
52 0.844883 2 Cl px 97 -0.598174 4 Cl pz
48 -0.524363 2 Cl px 53 -0.524336 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.461131D-02
MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.222284 1 C s 51 -1.703825 2 Cl s
98 -1.703822 4 Cl s 15 1.150814 1 C px
52 0.561737 2 Cl px 17 0.491641 1 C pz
100 0.477140 4 Cl py 101 0.412118 4 Cl pz
53 0.327278 2 Cl py 49 -0.318227 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.285829D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.376043 1 C pz 51 1.328613 2 Cl s
98 -1.328937 4 Cl s 15 -0.635194 1 C px
99 -0.599127 4 Cl px 52 0.552429 2 Cl px
54 0.398951 2 Cl pz 100 0.360048 4 Cl py
53 -0.336017 2 Cl py 95 0.333858 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.273406D-02
MO Center= 7.1D-02, -1.9D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.477984 1 C s 51 -4.644730 2 Cl s
98 -4.644680 4 Cl s 15 3.469685 1 C px
17 1.905478 1 C pz 54 -1.546939 2 Cl pz
10 -1.493413 1 C s 99 -1.316102 4 Cl px
16 -1.278379 1 C py 101 0.706598 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.795873D-02
MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.341189 2 Cl py 100 -1.298969 4 Cl py
99 -0.644962 4 Cl px 49 -0.569234 2 Cl py
52 0.562688 2 Cl px 96 0.545347 4 Cl py
95 0.255152 4 Cl px 48 -0.208661 2 Cl px
101 0.123748 4 Cl pz 51 0.087579 2 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016751D-01
MO Center= -8.2D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.568058 2 Cl s 98 2.568209 4 Cl s
70 -2.064197 3 H s 15 -2.022931 1 C px
14 -2.009543 1 C s 10 -1.495373 1 C s
100 1.241389 4 Cl py 53 1.162422 2 Cl py
17 -0.766616 1 C pz 16 -0.705327 1 C py
Vector 31 Occ=0.000000D+00 E= 1.115394D-01
MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.084133 1 C py 14 1.926025 1 C s
51 -1.545199 2 Cl s 98 -1.544730 4 Cl s
53 1.181078 2 Cl py 100 0.970615 4 Cl py
70 0.875810 3 H s 99 0.774246 4 Cl px
10 0.707755 1 C s 97 0.685555 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.123996D-01
MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.274960 1 C pz 51 3.011694 2 Cl s
98 -3.012316 4 Cl s 15 -1.511990 1 C px
54 -1.301186 2 Cl pz 99 1.195546 4 Cl px
97 0.886387 4 Cl pz 16 0.777399 1 C py
48 -0.634842 2 Cl px 13 0.630979 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.380456D-01
MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.306065 1 C pz 51 2.422694 2 Cl s
98 -2.421819 4 Cl s 99 1.810140 4 Cl px
15 -1.526795 1 C px 52 -1.526512 2 Cl px
54 -1.216548 2 Cl pz 13 -0.939120 1 C pz
48 0.850520 2 Cl px 16 0.785312 1 C py
Vector 34 Occ=0.000000D+00 E= 1.439809D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.707209 3 H s 14 -4.312229 1 C s
16 -4.243552 1 C py 15 3.519146 1 C px
51 -2.863238 2 Cl s 98 -2.863633 4 Cl s
17 2.632821 1 C pz 10 1.332111 1 C s
35 1.149029 2 Cl s 82 1.149104 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.575629D-01
MO Center= -4.4D-02, -2.3D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.756419 1 C s 51 -11.477278 2 Cl s
98 -11.477372 4 Cl s 101 4.030361 4 Cl pz
52 3.049791 2 Cl px 15 2.701035 1 C px
35 2.637817 2 Cl s 82 2.637853 4 Cl s
70 -2.272124 3 H s 54 -2.188455 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.917558D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.527239 2 Cl s 98 -13.527952 4 Cl s
17 7.689653 1 C pz 101 4.218496 4 Cl pz
52 -3.781014 2 Cl px 15 -3.550020 1 C px
35 -3.396972 2 Cl s 82 3.397096 4 Cl s
16 1.825497 1 C py 54 1.571523 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.956770D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.748077 3 H s 16 -3.463021 1 C py
70 2.869963 3 H s 10 -2.839339 1 C s
15 2.277969 1 C px 17 1.873286 1 C pz
51 -1.842491 2 Cl s 98 -1.840026 4 Cl s
14 -1.723035 1 C s 12 -0.972404 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784018D-01
MO Center= 4.7D-02, -9.1D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.105362 1 C s 10 3.256888 1 C s
69 -2.111546 3 H s 51 -1.883766 2 Cl s
98 -1.883821 4 Cl s 35 1.814165 2 Cl s
82 1.814281 4 Cl s 6 -1.388520 1 C s
101 1.241199 4 Cl pz 52 1.097511 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.983668D-01
MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.849793 2 Cl s 82 -1.849686 4 Cl s
97 1.270650 4 Cl pz 101 -1.270716 4 Cl pz
54 -1.140109 2 Cl pz 48 -0.937262 2 Cl px
51 -0.897100 2 Cl s 98 0.896980 4 Cl s
50 0.856060 2 Cl pz 52 0.726265 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.126227D-01
MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.617585 2 Cl py 35 0.604067 2 Cl s
82 -0.603905 4 Cl s 97 0.559382 4 Cl pz
112 -0.541168 4 Cl dyz 54 -0.504734 2 Cl pz
101 -0.498475 4 Cl pz 62 0.488657 2 Cl dxy
53 -0.467642 2 Cl py 28 0.461914 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.144888D-01
MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.834953 1 C s 14 -6.533602 1 C s
6 -3.762190 1 C s 24 -2.117424 1 C dxx
27 -1.959019 1 C dyy 70 1.958488 3 H s
29 -1.933398 1 C dzz 97 1.517812 4 Cl pz
11 1.297476 1 C px 51 1.296609 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.474483D-01
MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.264775 3 H s 69 -2.195179 3 H s
16 2.175150 1 C py 35 -2.067552 2 Cl s
82 -2.067473 4 Cl s 15 -1.729937 1 C px
51 1.642117 2 Cl s 98 1.642135 4 Cl s
17 -1.315312 1 C pz 100 -1.154099 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.533939D-01
MO Center= 6.2D-02, -7.8D-03, 3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.168693 1 C s 97 1.518021 4 Cl pz
48 1.214961 2 Cl px 51 -1.078505 2 Cl s
98 -1.078501 4 Cl s 15 1.059553 1 C px
35 -1.005585 2 Cl s 82 -1.005582 4 Cl s
70 0.965498 3 H s 49 -0.735953 2 Cl py
Vector 44 Occ=0.000000D+00 E= 4.565076D-01
MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.704269 2 Cl s 82 1.704197 4 Cl s
51 -1.621231 2 Cl s 98 -1.621263 4 Cl s
14 1.441661 1 C s 95 1.274380 4 Cl px
15 1.003695 1 C px 49 0.998955 2 Cl py
50 0.848642 2 Cl pz 54 -0.847503 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.606648D-01
MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.425440 2 Cl s 98 -2.426591 4 Cl s
13 1.544485 1 C pz 50 1.441788 2 Cl pz
97 1.330948 4 Cl pz 17 1.026082 1 C pz
11 -0.713159 1 C px 95 -0.654280 4 Cl px
48 -0.625532 2 Cl px 99 0.612684 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.634269D-01
MO Center= 6.1D-02, -7.1D-02, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.108481 1 C s 70 -2.846769 3 H s
51 -2.274973 2 Cl s 69 -2.279433 3 H s
98 -2.273937 4 Cl s 16 1.506773 1 C py
35 1.073973 2 Cl s 82 1.073692 4 Cl s
95 0.720484 4 Cl px 48 0.692398 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.747784D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.646930 1 C pz 48 -1.559149 2 Cl px
97 1.374451 4 Cl pz 49 1.115815 2 Cl py
95 1.066397 4 Cl px 99 -0.873406 4 Cl px
96 -0.862402 4 Cl py 11 -0.760368 1 C px
52 0.729385 2 Cl px 100 0.693251 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.853395D-01
MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.103225 2 Cl px 95 -0.996270 4 Cl px
96 -0.889495 4 Cl py 49 0.834515 2 Cl py
99 0.739406 4 Cl px 52 -0.657797 2 Cl px
53 -0.630509 2 Cl py 65 -0.586209 2 Cl dyz
100 0.588485 4 Cl py 13 -0.445198 1 C pz
Vector 49 Occ=0.000000D+00 E= 5.089057D-01
MO Center= -3.2D-01, 8.4D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.870889 2 Cl s 98 -3.870734 4 Cl s
10 3.830734 1 C s 14 3.365910 1 C s
70 2.145309 3 H s 35 2.114184 2 Cl s
82 2.113977 4 Cl s 15 2.071764 1 C px
6 -1.450096 1 C s 17 1.215288 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.156633D-01
MO Center= -2.7D-01, -7.0D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.123423 1 C py 12 -0.834622 1 C py
51 0.770469 2 Cl s 98 0.770624 4 Cl s
11 -0.636242 1 C px 70 -0.548062 3 H s
69 -0.507624 3 H s 68 0.501941 3 H s
14 -0.488145 1 C s 7 0.434027 1 C px
Vector 51 Occ=0.000000D+00 E= 5.310059D-01
MO Center= 7.0D-02, 2.5D-02, 2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.397671 2 Cl s 98 -5.398006 4 Cl s
35 -2.919158 2 Cl s 82 2.919260 4 Cl s
17 2.371704 1 C pz 101 1.457096 4 Cl pz
13 1.317508 1 C pz 52 -1.213028 2 Cl px
34 1.204584 2 Cl s 81 -1.204630 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.386767D-01
MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.368468 2 Cl s 98 -1.368470 4 Cl s
49 0.974546 2 Cl py 96 -0.900170 4 Cl py
65 0.783202 2 Cl dyz 35 -0.743114 2 Cl s
82 0.743075 4 Cl s 17 0.610838 1 C pz
52 -0.543853 2 Cl px 100 0.522205 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.574222D-01
MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.166215 1 C s 14 -6.319610 1 C s
69 -4.349735 3 H s 35 -3.276210 2 Cl s
82 -3.276082 4 Cl s 51 3.258513 2 Cl s
98 3.258591 4 Cl s 6 -2.425676 1 C s
11 -1.857916 1 C px 12 1.733153 1 C py
Vector 54 Occ=0.000000D+00 E= 5.744226D-01
MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.655961 1 C s 69 -1.748570 3 H s
10 1.609571 1 C s 35 1.567931 2 Cl s
82 1.567933 4 Cl s 12 1.435239 1 C py
51 -1.409730 2 Cl s 98 -1.409675 4 Cl s
52 0.692881 2 Cl px 34 -0.598462 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.343719D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.144724 1 C s 35 8.898269 2 Cl s
82 8.897852 4 Cl s 10 -6.917385 1 C s
51 -5.846887 2 Cl s 98 -5.846568 4 Cl s
34 -3.014220 2 Cl s 81 -3.014072 4 Cl s
6 2.313627 1 C s 11 -1.979033 1 C px
Vector 56 Occ=0.000000D+00 E= 6.450402D-01
MO Center= -1.5D-02, 1.5D-03, -7.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.036928 2 Cl s 82 -9.037680 4 Cl s
51 -6.648572 2 Cl s 98 6.649098 4 Cl s
17 -3.432720 1 C pz 34 -3.178543 2 Cl s
81 3.178792 4 Cl s 101 -2.214797 4 Cl pz
13 2.176429 1 C pz 61 -1.886546 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.194665D-01
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.652559 2 Cl s 82 -3.652539 4 Cl s
51 -3.104857 2 Cl s 98 3.104879 4 Cl s
17 -2.231883 1 C pz 13 2.009571 1 C pz
52 1.156083 2 Cl px 95 1.119888 4 Cl px
34 -1.077222 2 Cl s 81 1.077213 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.924128D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.273764 1 C py 68 -1.985921 3 H s
70 1.486282 3 H s 10 1.446496 1 C s
16 -1.428787 1 C py 35 1.064506 2 Cl s
82 1.064697 4 Cl s 14 -1.036787 1 C s
112 0.971832 4 Cl dyz 13 -0.883491 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.275502D-01
MO Center= -6.7D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.889732 2 Cl s 82 1.889220 4 Cl s
14 1.806287 1 C s 6 -1.707345 1 C s
68 1.511496 3 H s 10 1.356431 1 C s
11 1.184478 1 C px 27 -1.085733 1 C dyy
24 -0.940984 1 C dxx 12 -0.912263 1 C py
Vector 60 Occ=0.000000D+00 E= 8.852400D-01
MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.466603 2 Cl s 82 -4.466433 4 Cl s
34 -1.862672 2 Cl s 81 1.862626 4 Cl s
51 -1.596345 2 Cl s 98 1.596320 4 Cl s
111 1.419751 4 Cl dyy 64 -1.308438 2 Cl dyy
97 1.302190 4 Cl pz 108 1.303433 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.316043D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.967529 1 C s 35 -4.730092 2 Cl s
82 -4.729884 4 Cl s 11 2.670909 1 C px
14 -2.099383 1 C s 34 1.444032 2 Cl s
81 1.443968 4 Cl s 51 1.374789 2 Cl s
98 1.374697 4 Cl s 13 1.273296 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.536640D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.949169 2 Cl s 82 -3.949902 4 Cl s
13 1.981655 1 C pz 34 -1.307178 2 Cl s
81 1.307404 4 Cl s 51 -1.222011 2 Cl s
98 1.222208 4 Cl s 48 -1.056902 2 Cl px
64 -1.036849 2 Cl dyy 28 -0.970730 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062537D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.513089 1 C s 35 -4.055264 2 Cl s
82 -4.055490 4 Cl s 14 -3.554092 1 C s
25 -2.083410 1 C dxy 68 -1.908328 3 H s
6 -1.434436 1 C s 34 1.317821 2 Cl s
81 1.317890 4 Cl s 24 -1.173516 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.159893D+00
MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.021188 1 C s 35 -4.770957 2 Cl s
82 -4.770456 4 Cl s 14 -3.943573 1 C s
27 -2.860160 1 C dyy 6 -2.202396 1 C s
11 1.932646 1 C px 51 1.894343 2 Cl s
98 1.894209 4 Cl s 12 -1.360141 1 C py
Vector 65 Occ=0.000000D+00 E= 1.200490D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.132825 2 Cl s 82 -5.133382 4 Cl s
13 4.243120 1 C pz 11 -1.958936 1 C px
26 1.688546 1 C dxz 97 1.634102 4 Cl pz
48 -1.400153 2 Cl px 34 -1.336009 2 Cl s
81 1.336131 4 Cl s 51 -1.067144 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.248407D+00
MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.037157 1 C s 26 -2.523344 1 C dxz
24 -2.079455 1 C dxx 35 -2.078831 2 Cl s
82 -2.078393 4 Cl s 68 2.060928 3 H s
6 -1.847108 1 C s 27 -1.842921 1 C dyy
69 -1.559964 3 H s 28 1.359980 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334845D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.006945 1 C dyz 26 -1.798347 1 C dxz
29 -1.789028 1 C dzz 25 -1.746139 1 C dxy
76 -1.282058 3 H pz 24 1.212048 1 C dxx
63 1.133985 2 Cl dxz 113 1.118949 4 Cl dzz
94 -1.028401 4 Cl pz 13 -0.877850 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403767D+00
MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.368731 1 C s 68 4.238713 3 H s
6 -4.196302 1 C s 29 -3.581563 1 C dzz
24 -3.369729 1 C dxx 27 -3.265344 1 C dyy
25 2.107216 1 C dxy 75 -1.936492 3 H py
69 1.845555 3 H s 35 1.653359 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.482961D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.261150 1 C s 68 -2.836789 3 H s
29 -2.790166 1 C dzz 14 -2.645435 1 C s
69 -2.586936 3 H s 24 -2.050730 1 C dxx
27 -1.655196 1 C dyy 11 -1.494722 1 C px
12 1.462187 1 C py 26 1.381255 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.756473D+00
MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.470341 2 Cl s 82 -11.470453 4 Cl s
51 -5.089692 2 Cl s 98 5.089811 4 Cl s
61 -3.591145 2 Cl dxx 64 -3.579801 2 Cl dyy
113 3.580836 4 Cl dzz 108 3.549987 4 Cl dxx
111 3.567667 4 Cl dyy 66 -3.527470 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776423D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.168171 2 Cl s 82 11.168237 4 Cl s
14 7.117327 1 C s 10 -5.666540 1 C s
51 -4.417183 2 Cl s 98 -4.417263 4 Cl s
113 -3.662330 4 Cl dzz 61 -3.562056 2 Cl dxx
66 -3.550134 2 Cl dzz 64 -3.440814 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250104D+00
MO Center= 6.2D-02, -4.2D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.301520 2 Cl py 93 -1.262935 4 Cl py
43 1.228862 2 Cl py 90 1.189489 4 Cl py
49 0.720664 2 Cl py 96 0.712342 4 Cl py
92 -0.630484 4 Cl px 14 -0.603199 1 C s
89 0.598084 4 Cl px 45 -0.555335 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267813D+00
MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.417539 4 Cl px 89 1.320212 4 Cl px
47 1.013992 2 Cl pz 95 0.911705 4 Cl px
44 -0.900046 2 Cl pz 42 -0.845084 2 Cl px
45 0.846546 2 Cl px 46 0.681834 2 Cl py
48 -0.644042 2 Cl px 43 -0.603816 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304441D+00
MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426578 4 Cl py 90 -1.279746 4 Cl py
46 -1.113592 2 Cl py 43 1.037274 2 Cl py
47 0.992937 2 Cl pz 44 -0.835588 2 Cl pz
96 -0.820543 4 Cl py 49 0.673783 2 Cl py
50 -0.541399 2 Cl pz 84 0.499006 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.319447D+00
MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.229724 4 Cl px 89 -1.114402 4 Cl px
47 1.081101 2 Cl pz 44 -1.025894 2 Cl pz
68 0.867459 3 H s 45 0.768707 2 Cl px
95 -0.688329 4 Cl px 50 -0.666888 2 Cl pz
42 -0.640341 2 Cl px 93 -0.625643 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365722D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.227545 4 Cl pz 45 -1.035257 2 Cl px
91 -1.024547 4 Cl pz 42 0.871850 2 Cl px
97 -0.621144 4 Cl pz 46 0.607930 2 Cl py
57 -0.607123 2 Cl dxz 13 0.579948 1 C pz
43 -0.516047 2 Cl py 48 0.495857 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377702D+00
MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773062 1 C s 68 1.303118 3 H s
103 0.906840 4 Cl dxy 45 0.731985 2 Cl px
94 0.678281 4 Cl pz 56 0.661244 2 Cl dxy
42 -0.614016 2 Cl px 69 -0.594193 3 H s
109 -0.587145 4 Cl dxy 91 -0.571915 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391828D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.904613 2 Cl dyz 105 -0.615854 4 Cl dyy
65 -0.609189 2 Cl dyz 103 0.594419 4 Cl dxy
102 0.537588 4 Cl dxx 68 0.484046 3 H s
111 0.439717 4 Cl dyy 58 -0.429340 2 Cl dyy
57 0.424412 2 Cl dxz 109 -0.391701 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.396242D+00
MO Center= 7.3D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.155121 2 Cl dyz 103 -0.954922 4 Cl dxy
65 -0.733832 2 Cl dyz 109 0.621309 4 Cl dxy
105 0.428341 4 Cl dyy 46 0.404043 2 Cl py
93 -0.396935 4 Cl py 102 -0.398888 4 Cl dxx
56 0.392885 2 Cl dxy 57 0.383316 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408708D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.843748 4 Cl pz 51 0.832630 2 Cl s
98 -0.832608 4 Cl s 17 0.724331 1 C pz
103 -0.694956 4 Cl dxy 47 -0.672134 2 Cl pz
57 -0.601499 2 Cl dxz 91 0.598834 4 Cl pz
45 0.551621 2 Cl px 56 0.550067 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.457188D+00
MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.377192 1 C s 68 -0.987471 3 H s
35 -0.917086 2 Cl s 82 -0.917037 4 Cl s
57 -0.882236 2 Cl dxz 94 -0.876558 4 Cl pz
70 0.729061 3 H s 45 -0.681520 2 Cl px
103 0.679569 4 Cl dxy 91 0.661863 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490293D+00
MO Center= 1.1D-01, -6.7D-02, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149556 4 Cl dyz 112 -1.037795 4 Cl dyz
56 -0.880416 2 Cl dxy 62 0.768092 2 Cl dxy
28 -0.720324 1 C dyz 104 0.614605 4 Cl dxz
110 -0.504451 4 Cl dxz 59 0.476276 2 Cl dyz
55 -0.468487 2 Cl dxx 61 0.458455 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.528026D+00
MO Center= 9.7D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.985856 4 Cl dyz 104 0.918444 4 Cl dxz
110 -0.863305 4 Cl dxz 112 -0.847762 4 Cl dyz
59 -0.795261 2 Cl dyz 65 0.681589 2 Cl dyz
12 -0.576886 1 C py 55 0.558830 2 Cl dxx
10 -0.553314 1 C s 61 -0.526992 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544989D+00
MO Center= 6.3D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.770840 3 H s 10 1.681619 1 C s
35 -1.669658 2 Cl s 82 -1.669850 4 Cl s
66 0.907042 2 Cl dzz 56 -0.793916 2 Cl dxy
6 -0.730022 1 C s 108 0.710595 4 Cl dxx
62 0.685602 2 Cl dxy 69 -0.686511 3 H s
Vector 85 Occ=0.000000D+00 E= 2.571387D+00
MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.032249 4 Cl dxz 110 -0.864220 4 Cl dxz
35 -0.706892 2 Cl s 82 0.706813 4 Cl s
63 0.697041 2 Cl dxz 60 0.681179 2 Cl dzz
57 -0.677019 2 Cl dxz 106 -0.659193 4 Cl dyz
112 0.622501 4 Cl dyz 64 0.556057 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.718386D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.685474 1 C s 68 -1.273639 3 H s
14 -1.169763 1 C s 12 1.027742 1 C py
8 -0.972659 1 C py 7 -0.926048 1 C px
4 0.861074 1 C py 35 -0.725318 2 Cl s
82 -0.723747 4 Cl s 16 -0.718787 1 C py
Vector 87 Occ=0.000000D+00 E= 2.734530D+00
MO Center= -4.7D-02, -2.1D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.768456 2 Cl s 82 -4.768998 4 Cl s
13 2.375401 1 C pz 111 1.280333 4 Cl dyy
34 -1.219957 2 Cl s 81 1.220121 4 Cl s
108 1.210790 4 Cl dxx 94 1.160884 4 Cl pz
11 -1.096560 1 C px 64 -1.078793 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.759039D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.103394 3 H s 35 -2.763100 2 Cl s
82 -2.762534 4 Cl s 10 2.232730 1 C s
11 1.698464 1 C px 12 -1.232299 1 C py
6 -1.141905 1 C s 13 1.076676 1 C pz
67 -1.028620 3 H s 63 0.939659 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.993690D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.611865 2 Cl s 82 -2.611989 4 Cl s
10 2.561941 1 C s 68 -2.498813 3 H s
94 1.998318 4 Cl pz 29 1.856680 1 C dzz
45 1.561314 2 Cl px 6 1.412912 1 C s
14 -1.302005 1 C s 91 -1.028321 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.187197D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.833546 1 C s 68 -2.664521 3 H s
35 -1.661715 2 Cl s 82 -1.661727 4 Cl s
14 -1.647732 1 C s 25 -1.564775 1 C dxy
19 1.280655 1 C dxy 26 0.908612 1 C dxz
28 -0.863902 1 C dyz 7 -0.746022 1 C px
Vector 91 Occ=0.000000D+00 E= 3.254709D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.460365 3 H s 6 -1.205779 1 C s
27 -1.179308 1 C dyy 11 1.087862 1 C px
29 -0.880636 1 C dzz 25 0.810431 1 C dxy
20 -0.796526 1 C dxz 35 -0.754569 2 Cl s
82 -0.754656 4 Cl s 18 -0.750184 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.257299D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.608825 1 C pz 94 1.336451 4 Cl pz
28 -1.153587 1 C dyz 45 -1.060635 2 Cl px
22 1.025302 1 C dyz 25 0.934829 1 C dxy
113 -0.928425 4 Cl dzz 5 -0.917878 1 C pz
29 0.913942 1 C dzz 26 0.851785 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.287836D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.337252 1 C dxz 9 1.159388 1 C pz
35 1.155188 2 Cl s 82 -1.155181 4 Cl s
22 -1.106894 1 C dyz 13 1.079902 1 C pz
94 1.007867 4 Cl pz 20 -0.931411 1 C dxz
45 -0.782004 2 Cl px 24 -0.750647 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.441993D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.765974 3 H s 10 2.684216 1 C s
6 -2.599142 1 C s 27 -1.917443 1 C dyy
24 -1.628242 1 C dxx 26 -1.613639 1 C dxz
8 -1.584725 1 C py 28 1.326777 1 C dyz
35 -1.277864 2 Cl s 82 -1.278173 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.461937D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.520818 2 Cl s 82 -1.520843 4 Cl s
113 0.933838 4 Cl dzz 9 -0.920484 1 C pz
20 -0.915401 1 C dxz 34 0.906028 2 Cl s
81 -0.906346 4 Cl s 61 -0.769716 2 Cl dxx
23 -0.765148 1 C dzz 51 -0.760956 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.467026D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.723543 1 C px 68 1.562837 3 H s
8 -1.414413 1 C py 94 1.186828 4 Cl pz
9 1.131491 1 C pz 113 -1.118381 4 Cl dzz
69 1.085988 3 H s 45 0.862590 2 Cl px
75 -0.856726 3 H py 3 -0.794928 1 C px
Vector 97 Occ=0.000000D+00 E= 3.918170D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.850859 3 H px 72 0.814605 3 H py
74 -0.697981 3 H px 75 -0.673891 3 H py
14 0.622831 1 C s 10 0.538610 1 C s
24 -0.400259 1 C dxx 51 -0.359503 2 Cl s
98 -0.359537 4 Cl s 11 0.356637 1 C px
Vector 98 Occ=0.000000D+00 E= 3.985130D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.151785 1 C pz 34 -1.105516 2 Cl s
81 1.105636 4 Cl s 73 1.075384 3 H pz
76 -1.053689 3 H pz 28 0.642619 1 C dyz
11 -0.531776 1 C px 22 -0.513300 1 C dyz
71 -0.496537 3 H px 74 0.486517 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484574D+00
MO Center= 1.5D-02, 2.4D-02, 1.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.363683 2 Cl s 82 7.363528 4 Cl s
34 4.706838 2 Cl s 81 4.706697 4 Cl s
14 3.665861 1 C s 113 -3.079196 4 Cl dzz
61 -2.988414 2 Cl dxx 66 -2.984044 2 Cl dzz
108 -2.896510 4 Cl dxx 64 -2.877500 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.570311D+00
MO Center= 1.0D-01, -4.0D-02, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.221570 2 Cl s 82 -8.221757 4 Cl s
34 4.715471 2 Cl s 81 -4.715527 4 Cl s
108 3.105379 4 Cl dxx 111 3.112880 4 Cl dyy
64 -3.086177 2 Cl dyy 66 -3.038759 2 Cl dzz
61 -2.973284 2 Cl dxx 51 -2.870266 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.697135D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.576472 2 Cl s 82 2.576633 4 Cl s
10 -1.908670 1 C s 34 1.659117 2 Cl s
81 1.659182 4 Cl s 69 1.180024 3 H s
111 -0.995205 4 Cl dyy 64 -0.968544 2 Cl dyy
108 -0.968853 4 Cl dxx 19 -0.930913 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.577018D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677358 1 C s 10 6.600255 1 C s
18 -3.213595 1 C dxx 21 -3.208046 1 C dyy
23 -3.218359 1 C dzz 24 -2.501576 1 C dxx
27 -2.503550 1 C dyy 29 -2.509220 1 C dzz
2 -1.857631 1 C s 14 -1.633044 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433675D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.406290 2 Cl s 81 3.406384 4 Cl s
35 3.348652 2 Cl s 82 3.348777 4 Cl s
32 -2.229363 2 Cl s 79 -2.229428 4 Cl s
55 -1.805216 2 Cl dxx 58 -1.804572 2 Cl dyy
60 -1.803780 2 Cl dzz 102 -1.803228 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437018D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.532902 2 Cl s 82 -3.532827 4 Cl s
34 3.394983 2 Cl s 81 -3.394882 4 Cl s
32 -2.231022 2 Cl s 79 2.230957 4 Cl s
55 -1.823808 2 Cl dxx 58 -1.818786 2 Cl dyy
60 -1.820413 2 Cl dzz 107 1.827374 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588943D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.251151 2 Cl py 37 2.227827 2 Cl py
87 2.222712 4 Cl py 84 2.199677 4 Cl py
43 -1.579335 2 Cl py 90 -1.559287 4 Cl py
86 0.976363 4 Cl px 83 0.966272 4 Cl px
39 0.921127 2 Cl px 36 0.911598 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591569D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.323388 4 Cl px 83 2.299771 4 Cl px
89 -1.632728 4 Cl px 39 -1.533986 2 Cl px
41 -1.530222 2 Cl pz 36 -1.518482 2 Cl px
38 -1.514569 2 Cl pz 40 -1.109079 2 Cl py
37 -1.097877 2 Cl py 42 1.078240 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599367D+01
MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.333410 4 Cl py 84 2.311495 4 Cl py
40 -1.947860 2 Cl py 37 -1.929512 2 Cl py
90 -1.651483 4 Cl py 41 1.467093 2 Cl pz
38 1.453332 2 Cl pz 43 1.376980 2 Cl py
44 -1.040219 2 Cl pz 93 0.889392 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610889D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.240733 4 Cl px 83 2.222096 4 Cl px
41 1.935690 2 Cl pz 38 1.919449 2 Cl pz
89 -1.600573 4 Cl px 39 1.394873 2 Cl px
36 1.383434 2 Cl px 44 -1.379788 2 Cl pz
42 -0.999822 2 Cl px 87 -0.976986 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678392D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477912 4 Cl pz 88 2.481903 4 Cl pz
36 -1.932668 2 Cl px 39 -1.935719 2 Cl px
91 -1.888864 4 Cl pz 42 1.473347 2 Cl px
94 1.322980 4 Cl pz 38 1.227152 2 Cl pz
41 1.229148 2 Cl pz 45 -1.028071 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750478D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536552 4 Cl pz 88 2.525643 4 Cl pz
91 -2.009519 4 Cl pz 36 1.854596 2 Cl px
39 1.846529 2 Cl px 38 -1.555179 2 Cl pz
41 -1.548640 2 Cl pz 94 1.556171 4 Cl pz
42 -1.471054 2 Cl px 44 1.229182 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397797D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.712089 1 C s 6 5.342832 1 C s
2 -4.387428 1 C s 29 -2.779320 1 C dzz
24 -2.709708 1 C dxx 27 -2.665521 1 C dyy
18 -2.635552 1 C dxx 23 -2.642340 1 C dzz
21 -2.628356 1 C dyy 1 2.513857 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213417D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398936 2 Cl s 78 1.398986 4 Cl s
32 -1.246626 2 Cl s 79 -1.246671 4 Cl s
30 -1.099758 2 Cl s 77 -1.099797 4 Cl s
34 0.775635 2 Cl s 35 0.772575 2 Cl s
81 0.775661 4 Cl s 82 0.772609 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213693D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399208 2 Cl s 78 -1.399158 4 Cl s
32 -1.247914 2 Cl s 79 1.247870 4 Cl s
30 -1.099844 2 Cl s 77 1.099804 4 Cl s
35 0.806997 2 Cl s 82 -0.806974 4 Cl s
34 0.771432 2 Cl s 81 -0.771404 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027029D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.652950 4 Cl s 77 0.410804 4 Cl s
31 -0.036457 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027029D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.652950 2 Cl s 30 0.410804 2 Cl s
78 0.036458 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065818D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566509 1 C s 2 0.453002 1 C s
10 0.050864 1 C s 6 0.031147 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844880D+00
MO Center= -5.6D-02, 4.1D-02, 5.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.501629 4 Cl s 79 0.405856 4 Cl s
33 -0.357277 2 Cl s 32 -0.289052 2 Cl s
78 -0.266749 4 Cl s 31 0.189981 2 Cl s
77 -0.099342 4 Cl s 30 0.070753 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844872D+00
MO Center= 3.4D-01, -1.6D-01, -3.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.501598 2 Cl s 32 0.405866 2 Cl s
80 0.357233 4 Cl s 79 0.289065 4 Cl s
31 -0.266751 2 Cl s 78 -0.189984 4 Cl s
30 -0.099343 2 Cl s 77 -0.070753 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570333D+00
MO Center= -4.0D-01, 2.2D-01, 1.3D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.206372 4 Cl pz 88 0.327024 4 Cl pz
36 -0.206871 2 Cl px 38 0.149746 2 Cl pz
37 0.100414 2 Cl py 39 -0.056072 2 Cl px
83 0.048695 4 Cl px 91 0.045078 4 Cl pz
41 0.040586 2 Cl pz 40 0.027218 2 Cl py
Vector 7 Occ=1.000000D+00 E=-7.570330D+00
MO Center= 6.8D-01, -3.4D-01, -1.1D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.910012 2 Cl px 38 -0.659176 2 Cl pz
37 -0.441699 2 Cl py 85 0.274241 4 Cl pz
39 0.246691 2 Cl px 41 -0.178694 2 Cl pz
40 -0.119735 2 Cl py 88 0.074353 4 Cl pz
42 0.034067 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.563065D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.060545 4 Cl px 84 -0.631476 4 Cl py
86 0.287354 4 Cl px 87 -0.171099 4 Cl py
38 -0.083922 2 Cl pz 36 -0.045846 2 Cl px
85 -0.042140 4 Cl pz 89 0.038184 4 Cl px
37 0.030579 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.563062D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.031849 2 Cl pz 36 0.564683 2 Cl px
37 -0.376453 2 Cl py 41 0.279580 2 Cl pz
39 0.153000 2 Cl px 40 -0.102000 2 Cl py
83 0.086229 4 Cl px 84 -0.051335 4 Cl py
44 0.037131 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.561835D+00
MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.043264 4 Cl py 83 0.620103 4 Cl px
87 0.282647 4 Cl py 37 -0.217376 2 Cl py
86 0.168001 4 Cl px 36 -0.116652 2 Cl px
40 -0.058895 2 Cl py 90 0.037921 4 Cl py
39 -0.031604 2 Cl px 85 -0.026298 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561832D+00
MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.067533 2 Cl py 36 0.572909 2 Cl px
40 0.289221 2 Cl py 84 0.212422 4 Cl py
39 0.155215 2 Cl px 83 0.126262 4 Cl px
38 0.075906 2 Cl pz 87 0.057548 4 Cl py
43 0.038756 2 Cl py 86 0.034207 4 Cl px
Vector 12 Occ=1.000000D+00 E=-1.016212D+00
MO Center= -6.4D-02, 3.1D-02, -3.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405397 2 Cl s 81 0.405429 4 Cl s
6 0.247558 1 C s 33 -0.236666 2 Cl s
80 -0.236685 4 Cl s 35 0.138149 2 Cl s
82 0.138163 4 Cl s 32 -0.122066 2 Cl s
79 -0.122075 4 Cl s 2 -0.093095 1 C s
Vector 13 Occ=1.000000D+00 E=-9.446943D-01
MO Center= 3.5D-02, -2.0D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482432 2 Cl s 81 -0.482404 4 Cl s
33 -0.280524 2 Cl s 80 0.280507 4 Cl s
35 0.180745 2 Cl s 82 -0.180735 4 Cl s
32 -0.144664 2 Cl s 79 0.144656 4 Cl s
9 -0.087393 1 C pz 51 0.080388 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.060684D-01
MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406075 1 C s 34 -0.255589 2 Cl s
81 -0.255591 4 Cl s 68 0.155444 3 H s
35 -0.151901 2 Cl s 82 -0.151901 4 Cl s
33 0.148776 2 Cl s 80 0.148777 4 Cl s
94 -0.136080 4 Cl pz 2 -0.129564 1 C s
Vector 15 Occ=1.000000D+00 E=-5.547994D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235726 2 Cl pz 94 -0.212356 4 Cl pz
68 -0.197211 3 H s 7 0.172677 1 C px
38 -0.151498 2 Cl pz 85 0.136289 4 Cl pz
8 -0.134001 1 C py 67 -0.125107 3 H s
3 0.115748 1 C px 9 0.111562 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.232125D-01
MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318642 4 Cl pz 45 0.293947 2 Cl px
9 0.211531 1 C pz 85 0.204596 4 Cl pz
36 -0.187004 2 Cl px 91 -0.151554 4 Cl pz
35 0.139017 2 Cl s 82 -0.139007 4 Cl s
42 0.138054 2 Cl px 97 -0.132240 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.546392D-01
MO Center= -6.8D-03, -2.2D-02, 2.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294089 2 Cl py 93 0.268461 4 Cl py
92 0.232688 4 Cl px 45 0.182812 2 Cl px
37 -0.177666 2 Cl py 49 0.161949 2 Cl py
84 -0.162581 4 Cl py 96 0.148589 4 Cl py
83 -0.142990 4 Cl px 43 0.131409 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.029105D-01
MO Center= 1.6D-02, 3.8D-03, 6.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.279846 4 Cl px 45 0.229380 2 Cl px
93 -0.230372 4 Cl py 47 0.223786 2 Cl pz
46 -0.204350 2 Cl py 95 0.182543 4 Cl px
83 -0.172690 4 Cl px 50 0.155952 2 Cl pz
96 -0.149331 4 Cl py 36 -0.143086 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.977803D-01
MO Center= 1.2D-01, -3.3D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408350 4 Cl py 46 -0.368580 2 Cl py
96 0.261569 4 Cl py 84 -0.248438 4 Cl py
49 -0.236573 2 Cl py 37 0.223516 2 Cl py
90 0.187843 4 Cl py 43 -0.168871 2 Cl py
47 0.146461 2 Cl pz 45 -0.102935 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.907561D-01
MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401898 4 Cl px 47 0.371963 2 Cl pz
95 -0.265945 4 Cl px 50 0.242293 2 Cl pz
83 0.241304 4 Cl px 38 -0.227279 2 Cl pz
89 -0.182699 4 Cl px 44 0.173031 2 Cl pz
45 0.173581 2 Cl px 94 0.122599 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.306422D-02
MO Center= -5.3D-01, -3.0D-03, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389354 1 C py 16 0.374299 1 C py
11 0.270717 1 C px 8 0.264901 1 C py
10 -0.243257 1 C s 15 0.238438 1 C px
96 -0.188947 4 Cl py 49 -0.187732 2 Cl py
4 0.177042 1 C py 7 0.175266 1 C px
Vector 22 Occ=0.000000D+00 E= 5.975589D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.381215 3 H s 14 -1.484352 1 C s
15 0.867796 1 C px 16 -0.840407 1 C py
17 0.600299 1 C pz 51 -0.536138 2 Cl s
98 -0.536246 4 Cl s 10 -0.351721 1 C s
54 -0.234255 2 Cl pz 97 -0.196679 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.527258D-02
MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.331412 1 C s 51 -3.513703 2 Cl s
98 -3.513872 4 Cl s 101 1.753607 4 Cl pz
15 1.741413 1 C px 52 1.239724 2 Cl px
54 -1.142252 2 Cl pz 17 0.954130 1 C pz
16 -0.631883 1 C py 53 -0.520294 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.745244D-02
MO Center= 8.5D-02, 2.7D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.104511 2 Cl s 98 -4.104510 4 Cl s
17 3.004164 1 C pz 101 2.008083 4 Cl pz
52 -1.643004 2 Cl px 15 -1.387096 1 C px
54 0.994041 2 Cl pz 16 0.713376 1 C py
53 0.644612 2 Cl py 35 -0.346287 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.884664D-02
MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.161042 1 C s 10 -2.142576 1 C s
70 -2.147835 3 H s 51 -0.941445 2 Cl s
98 -0.941286 4 Cl s 52 0.583802 2 Cl px
53 -0.548563 2 Cl py 101 0.549933 4 Cl pz
97 -0.458377 4 Cl pz 100 -0.450925 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.504829D-02
MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.934377 1 C s 51 -1.127812 2 Cl s
98 -1.127833 4 Cl s 15 0.886052 1 C px
100 0.531768 4 Cl py 52 0.523474 2 Cl px
53 0.474182 2 Cl py 10 -0.460954 1 C s
17 0.425639 1 C pz 99 0.411554 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.458766D-02
MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.206876 1 C pz 51 1.060804 2 Cl s
98 -1.061117 4 Cl s 52 0.697525 2 Cl px
99 -0.627896 4 Cl px 15 -0.557110 1 C px
101 -0.476039 4 Cl pz 53 -0.416427 2 Cl py
100 0.380635 4 Cl py 95 0.353402 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.254124D-02
MO Center= -1.9D-02, -6.8D-02, 7.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.374009 1 C s 51 -4.608596 2 Cl s
98 -4.608562 4 Cl s 15 3.011975 1 C px
17 1.680499 1 C pz 54 -1.468804 2 Cl pz
16 -1.220879 1 C py 10 -1.168986 1 C s
99 -1.127427 4 Cl px 101 0.691777 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.850185D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.331599 2 Cl py 100 -1.264940 4 Cl py
99 -0.686258 4 Cl px 52 0.556617 2 Cl px
49 -0.551468 2 Cl py 96 0.522968 4 Cl py
95 0.261866 4 Cl px 48 -0.206451 2 Cl px
51 0.170927 2 Cl s 98 -0.170914 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.070506D-01
MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.504761 2 Cl s 98 3.504890 4 Cl s
14 -2.969126 1 C s 15 -2.669001 1 C px
70 -2.651396 3 H s 10 -1.517844 1 C s
17 -1.200271 1 C pz 53 1.039736 2 Cl py
100 1.014996 4 Cl py 97 -0.685275 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.151010D-01
MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.196241 1 C s 10 1.384783 1 C s
15 -1.314349 1 C px 53 0.965699 2 Cl py
99 0.968536 4 Cl px 69 -0.955738 3 H s
16 -0.935368 1 C py 97 0.757204 4 Cl pz
54 0.742406 2 Cl pz 70 -0.686477 3 H s
Vector 32 Occ=0.000000D+00 E= 1.174958D-01
MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.989798 1 C pz 51 3.511342 2 Cl s
98 -3.511702 4 Cl s 15 -1.842100 1 C px
99 1.658048 4 Cl px 54 -1.574705 2 Cl pz
16 0.947336 1 C py 52 -0.858172 2 Cl px
100 -0.743298 4 Cl py 97 0.674256 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442890D-01
MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.725093 1 C s 70 -7.862046 3 H s
16 4.200167 1 C py 51 -2.786815 2 Cl s
98 -2.786671 4 Cl s 17 -1.781475 1 C pz
15 -1.697884 1 C px 53 -1.502162 2 Cl py
69 -1.426704 3 H s 101 1.399706 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.471866D-01
MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.503381 1 C pz 99 1.236841 4 Cl px
13 -1.116644 1 C pz 54 -0.983320 2 Cl pz
48 0.972933 2 Cl px 97 -0.944902 4 Cl pz
52 -0.855880 2 Cl px 15 -0.694484 1 C px
11 0.515603 1 C px 100 -0.467315 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.601904D-01
MO Center= -5.6D-02, -5.8D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.621856 1 C s 51 -11.351427 2 Cl s
98 -11.351350 4 Cl s 15 4.002374 1 C px
101 3.844308 4 Cl pz 52 2.904183 2 Cl px
35 2.734046 2 Cl s 82 2.734065 4 Cl s
54 -2.413145 2 Cl pz 17 2.379806 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.922769D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.756834 2 Cl s 98 -13.757420 4 Cl s
17 8.009926 1 C pz 101 4.293458 4 Cl pz
52 -3.923228 2 Cl px 15 -3.698099 1 C px
35 -3.491717 2 Cl s 82 3.491823 4 Cl s
16 1.901811 1 C py 53 1.546022 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.047052D-01
MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.759993 3 H s 16 -3.400033 1 C py
10 -3.120112 1 C s 70 2.388756 3 H s
15 2.169921 1 C px 51 -2.171669 2 Cl s
98 -2.171128 4 Cl s 17 1.809119 1 C pz
11 1.048942 1 C px 12 -0.985277 1 C py
Vector 38 Occ=0.000000D+00 E= 3.812419D-01
MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.421907 1 C s 10 3.286281 1 C s
69 -2.292667 3 H s 51 -1.901942 2 Cl s
98 -1.901985 4 Cl s 35 1.868698 2 Cl s
82 1.868815 4 Cl s 6 -1.395617 1 C s
16 1.272518 1 C py 101 1.278271 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.010710D-01
MO Center= -7.8D-02, 1.1D-01, -6.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.980410 2 Cl s 82 -1.980292 4 Cl s
97 1.389730 4 Cl pz 101 -1.352384 4 Cl pz
54 -1.225848 2 Cl pz 48 -0.973995 2 Cl px
50 0.947828 2 Cl pz 51 -0.900500 2 Cl s
98 0.900379 4 Cl s 17 0.735520 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.171692D-01
MO Center= -8.7D-02, -1.8D-01, 3.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.506052 1 C s 14 -6.648768 1 C s
6 -3.948792 1 C s 24 -2.207422 1 C dxx
27 -2.112536 1 C dyy 70 2.043324 3 H s
29 -2.016820 1 C dzz 97 1.690605 4 Cl pz
11 1.360696 1 C px 51 1.266946 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237578D-01
MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.638688 2 Cl py 112 -0.593802 4 Cl dyz
62 0.520925 2 Cl dxy 96 -0.500062 4 Cl py
28 0.470728 1 C dyz 53 -0.471213 2 Cl py
99 0.382370 4 Cl px 95 -0.376257 4 Cl px
100 0.334586 4 Cl py 110 -0.321199 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.507555D-01
MO Center= 7.6D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.399244 2 Cl s 82 2.399150 4 Cl s
51 -2.333839 2 Cl s 98 -2.333851 4 Cl s
15 1.725618 1 C px 16 -1.734220 1 C py
70 1.577504 3 H s 69 1.554383 3 H s
14 1.384750 1 C s 54 -1.301063 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.578198D-01
MO Center= 5.3D-01, 4.3D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.819370 1 C s 51 -1.939280 2 Cl s
98 -1.939284 4 Cl s 10 1.422763 1 C s
48 1.336082 2 Cl px 95 1.296492 4 Cl px
15 1.017788 1 C px 35 0.845051 2 Cl s
82 0.844993 4 Cl s 99 -0.829904 4 Cl px
Vector 44 Occ=0.000000D+00 E= 4.590350D-01
MO Center= 6.4D-03, 8.7D-02, -1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.814142 1 C s 35 -1.697855 2 Cl s
82 -1.697843 4 Cl s 97 1.384288 4 Cl pz
49 -1.055327 2 Cl py 50 -0.850875 2 Cl pz
48 0.687527 2 Cl px 101 -0.686056 4 Cl pz
34 0.575548 2 Cl s 81 0.575552 4 Cl s
Vector 45 Occ=0.000000D+00 E= 4.623821D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.473217 2 Cl s 98 -2.473668 4 Cl s
50 1.463559 2 Cl pz 13 1.329802 1 C pz
97 1.120435 4 Cl pz 17 1.114640 1 C pz
95 -0.819643 4 Cl px 99 0.742340 4 Cl px
52 -0.721782 2 Cl px 11 -0.613998 1 C px
Vector 46 Occ=0.000000D+00 E= 4.704197D-01
MO Center= -2.5D-01, 5.6D-02, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.389400 1 C s 70 -3.341654 3 H s
69 -2.536171 3 H s 16 1.827629 1 C py
51 -1.359944 2 Cl s 98 -1.359542 4 Cl s
15 -1.063623 1 C px 17 -0.925352 1 C pz
10 -0.828984 1 C s 6 0.636965 1 C s
Vector 47 Occ=0.000000D+00 E= 4.766260D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.783601 1 C pz 48 -1.581593 2 Cl px
97 1.488549 4 Cl pz 49 1.137188 2 Cl py
95 0.964080 4 Cl px 11 -0.823485 1 C px
96 -0.819583 4 Cl py 99 -0.785906 4 Cl px
100 0.664291 4 Cl py 52 0.638415 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.887513D-01
MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.109885 2 Cl px 95 -0.958697 4 Cl px
96 -0.878809 4 Cl py 49 0.801066 2 Cl py
99 0.706623 4 Cl px 52 -0.652154 2 Cl px
53 -0.618757 2 Cl py 65 -0.596403 2 Cl dyz
100 0.590698 4 Cl py 109 0.480695 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122141D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.225243 1 C s 51 -3.825626 2 Cl s
98 -3.825462 4 Cl s 14 3.090603 1 C s
70 2.345535 3 H s 15 2.063788 1 C px
35 1.992633 2 Cl s 82 1.992420 4 Cl s
6 -1.490381 1 C s 16 -1.259214 1 C py
Vector 50 Occ=0.000000D+00 E= 5.335045D-01
MO Center= 6.5D-02, -8.3D-04, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.555362 2 Cl s 98 -5.555717 4 Cl s
35 -3.098113 2 Cl s 82 3.098215 4 Cl s
17 2.434750 1 C pz 101 1.502490 4 Cl pz
13 1.328631 1 C pz 34 1.268425 2 Cl s
81 -1.268470 4 Cl s 52 -1.251606 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.435218D-01
MO Center= -2.3D-01, -7.8D-03, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.716377 1 C s 12 -0.987212 1 C py
16 0.894148 1 C py 70 -0.880240 3 H s
68 0.777821 3 H s 35 0.579968 2 Cl s
82 0.579589 4 Cl s 10 -0.574426 1 C s
64 -0.451637 2 Cl dyy 112 0.401679 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.441538D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.940266 2 Cl py 96 -0.899591 4 Cl py
51 0.875370 2 Cl s 98 -0.875669 4 Cl s
65 0.800934 2 Cl dyz 100 0.519817 4 Cl py
35 -0.487885 2 Cl s 82 0.488349 4 Cl s
52 -0.448403 2 Cl px 46 -0.438548 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.608122D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.481678 1 C s 14 -7.717750 1 C s
35 -4.278421 2 Cl s 82 -4.278291 4 Cl s
51 4.159230 2 Cl s 98 4.159307 4 Cl s
69 -4.054306 3 H s 6 -2.590942 1 C s
11 -1.813247 1 C px 29 -1.638288 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.923948D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.676612 1 C s 69 -2.186839 3 H s
12 1.922107 1 C py 35 1.913247 2 Cl s
82 1.913254 4 Cl s 10 1.731595 1 C s
51 -1.522843 2 Cl s 98 -1.522769 4 Cl s
52 0.713347 2 Cl px 34 -0.698031 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.403238D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.871230 1 C s 35 8.605234 2 Cl s
82 8.604759 4 Cl s 10 -6.700489 1 C s
51 -5.618460 2 Cl s 98 -5.618091 4 Cl s
34 -2.880647 2 Cl s 81 -2.880477 4 Cl s
6 2.255093 1 C s 11 -2.245254 1 C px
Vector 56 Occ=0.000000D+00 E= 6.464634D-01
MO Center= -3.1D-02, 1.4D-03, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.185417 2 Cl s 82 -9.186224 4 Cl s
51 -6.638686 2 Cl s 98 6.639244 4 Cl s
17 -3.466034 1 C pz 34 -3.226220 2 Cl s
81 3.226484 4 Cl s 13 2.300945 1 C pz
101 -2.220478 4 Cl pz 61 -1.883414 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.190584D-01
MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.545794 2 Cl s 82 -3.545758 4 Cl s
51 -3.005931 2 Cl s 98 3.005938 4 Cl s
17 -2.199082 1 C pz 13 2.017190 1 C pz
52 1.132426 2 Cl px 95 1.129350 4 Cl px
34 -1.032374 2 Cl s 48 -1.027629 2 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924810D-01
MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.281567 1 C py 68 -2.115507 3 H s
70 1.573370 3 H s 16 -1.512180 1 C py
14 -1.238854 1 C s 10 1.206815 1 C s
112 0.990880 4 Cl dyz 13 -0.928826 1 C pz
35 0.884046 2 Cl s 82 0.884276 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.315578D-01
MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.997354 2 Cl s 82 1.996860 4 Cl s
14 1.837103 1 C s 6 -1.751765 1 C s
10 1.476663 1 C s 68 1.422179 3 H s
11 1.137998 1 C px 27 -1.118520 1 C dyy
24 -0.952005 1 C dxx 34 -0.903443 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.908762D-01
MO Center= -1.4D-01, 4.3D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.293540 2 Cl s 82 -4.293294 4 Cl s
34 -1.791042 2 Cl s 81 1.790970 4 Cl s
51 -1.534937 2 Cl s 98 1.534891 4 Cl s
111 1.394232 4 Cl dyy 64 -1.283709 2 Cl dyy
108 1.278767 4 Cl dxx 97 1.248904 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.279047D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.081633 1 C s 35 -4.864510 2 Cl s
82 -4.864445 4 Cl s 11 2.573281 1 C px
14 -2.163124 1 C s 34 1.501965 2 Cl s
81 1.501953 4 Cl s 51 1.401137 2 Cl s
98 1.401098 4 Cl s 97 1.282345 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.608756D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.109890 2 Cl s 82 -4.110517 4 Cl s
13 2.082419 1 C pz 34 -1.348983 2 Cl s
81 1.349179 4 Cl s 51 -1.204345 2 Cl s
98 1.204505 4 Cl s 48 -1.095517 2 Cl px
64 -1.057456 2 Cl dyy 97 1.009652 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.071767D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.255051 1 C s 35 -3.823093 2 Cl s
82 -3.823324 4 Cl s 14 -3.455776 1 C s
25 -2.094439 1 C dxy 68 -1.834104 3 H s
6 -1.406757 1 C s 34 1.232086 2 Cl s
81 1.232155 4 Cl s 24 -1.174376 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.167544D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.659446 1 C s 35 -4.654257 2 Cl s
82 -4.653673 4 Cl s 14 -3.881740 1 C s
27 -2.779664 1 C dyy 6 -2.069866 1 C s
11 1.911852 1 C px 51 1.867217 2 Cl s
98 1.867071 4 Cl s 12 -1.299611 1 C py
Vector 65 Occ=0.000000D+00 E= 1.203317D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.971464 2 Cl s 82 -4.972070 4 Cl s
13 4.130299 1 C pz 11 -1.906832 1 C px
26 1.713293 1 C dxz 97 1.594166 4 Cl pz
48 -1.353588 2 Cl px 34 -1.284032 2 Cl s
81 1.284165 4 Cl s 28 1.060381 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.255349D+00
MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.885274 1 C s 26 -2.541003 1 C dxz
68 2.096627 3 H s 35 -2.054437 2 Cl s
82 -2.054046 4 Cl s 24 -2.034990 1 C dxx
27 -1.840859 1 C dyy 6 -1.810049 1 C s
69 -1.528116 3 H s 28 1.385676 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342749D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.022976 1 C dyz 26 -1.805118 1 C dxz
29 -1.798522 1 C dzz 25 -1.757231 1 C dxy
76 -1.269589 3 H pz 24 1.217199 1 C dxx
63 1.136569 2 Cl dxz 113 1.136165 4 Cl dzz
94 -1.037768 4 Cl pz 13 -0.904831 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412316D+00
MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.366160 1 C s 68 4.222405 3 H s
6 -4.155629 1 C s 29 -3.599011 1 C dzz
24 -3.362308 1 C dxx 27 -3.277086 1 C dyy
25 2.112494 1 C dxy 75 -1.902222 3 H py
69 1.810504 3 H s 35 1.705535 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504167D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.077609 1 C s 68 -2.894540 3 H s
14 -2.767482 1 C s 29 -2.712872 1 C dzz
69 -2.538660 3 H s 24 -1.993008 1 C dxx
27 -1.597883 1 C dyy 11 -1.464835 1 C px
12 1.470501 1 C py 26 1.361605 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.754884D+00
MO Center= 1.6D-01, -7.5D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.441393 2 Cl s 82 -11.441553 4 Cl s
51 -5.088231 2 Cl s 98 5.088370 4 Cl s
61 -3.584649 2 Cl dxx 64 -3.571802 2 Cl dyy
113 3.574246 4 Cl dzz 108 3.543254 4 Cl dxx
111 3.558516 4 Cl dyy 66 -3.519446 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774632D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.124598 2 Cl s 82 11.124609 4 Cl s
14 7.094798 1 C s 10 -5.479206 1 C s
51 -4.414674 2 Cl s 98 -4.414730 4 Cl s
113 -3.654129 4 Cl dzz 61 -3.550566 2 Cl dxx
66 -3.545608 2 Cl dzz 64 -3.430970 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258308D+00
MO Center= 6.3D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.313453 2 Cl py 93 -1.274181 4 Cl py
43 1.240674 2 Cl py 90 1.202986 4 Cl py
49 0.726088 2 Cl py 96 0.718506 4 Cl py
92 -0.613099 4 Cl px 89 0.584880 4 Cl px
14 -0.546666 1 C s 45 -0.536617 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270905D+00
MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.438019 4 Cl px 89 1.340840 4 Cl px
47 1.087544 2 Cl pz 44 -0.960560 2 Cl pz
95 0.923493 4 Cl px 42 -0.828489 2 Cl px
45 0.817174 2 Cl px 48 -0.633662 2 Cl px
50 -0.622912 2 Cl pz 46 0.603616 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308757D+00
MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.454012 4 Cl py 90 -1.306873 4 Cl py
46 -1.162774 2 Cl py 43 1.082328 2 Cl py
47 0.921848 2 Cl pz 96 -0.828518 4 Cl py
44 -0.772611 2 Cl pz 49 0.691743 2 Cl py
84 0.510396 4 Cl py 50 -0.500403 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321738D+00
MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.248657 4 Cl px 89 -1.131753 4 Cl px
47 1.083796 2 Cl pz 44 -1.027836 2 Cl pz
68 0.885224 3 H s 45 0.792043 2 Cl px
95 -0.696857 4 Cl px 50 -0.669257 2 Cl pz
42 -0.662038 2 Cl px 93 -0.614821 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365828D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258550 4 Cl pz 45 -1.053202 2 Cl px
91 -1.048316 4 Cl pz 42 0.885748 2 Cl px
97 -0.651833 4 Cl pz 46 0.612321 2 Cl py
57 -0.583318 2 Cl dxz 13 0.570261 1 C pz
43 -0.518657 2 Cl py 48 0.514125 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.383104D+00
MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.855730 1 C s 68 1.214528 3 H s
103 0.869598 4 Cl dxy 45 0.754407 2 Cl px
94 0.705294 4 Cl pz 56 0.639304 2 Cl dxy
42 -0.628476 2 Cl px 69 -0.595097 3 H s
91 -0.589839 4 Cl pz 109 -0.560086 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398987D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923572 2 Cl dyz 103 0.657339 4 Cl dxy
65 -0.625047 2 Cl dyz 105 -0.594124 4 Cl dyy
68 0.536048 3 H s 102 0.528059 4 Cl dxx
109 -0.433216 4 Cl dxy 111 0.424680 4 Cl dyy
57 0.415551 2 Cl dxz 58 -0.399869 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402549D+00
MO Center= 7.1D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.152740 2 Cl dyz 103 -0.953147 4 Cl dxy
65 -0.732196 2 Cl dyz 109 0.620497 4 Cl dxy
105 0.428912 4 Cl dyy 56 0.401168 2 Cl dxy
93 -0.400933 4 Cl py 102 -0.401464 4 Cl dxx
46 0.395609 2 Cl py 57 0.385262 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.412993D+00
MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.810439 2 Cl s 98 -0.810412 4 Cl s
94 -0.802296 4 Cl pz 17 0.702346 1 C pz
103 -0.699971 4 Cl dxy 47 -0.643898 2 Cl pz
57 -0.638783 2 Cl dxz 63 0.561270 2 Cl dxz
91 0.560163 4 Cl pz 56 0.539642 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.461424D+00
MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447938 1 C s 35 -0.998083 2 Cl s
82 -0.998036 4 Cl s 57 -0.907875 2 Cl dxz
94 -0.873292 4 Cl pz 68 -0.852570 3 H s
70 0.702808 3 H s 103 0.688885 4 Cl dxy
45 -0.677342 2 Cl px 91 0.655490 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494293D+00
MO Center= 1.2D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.156401 4 Cl dyz 112 -1.042975 4 Cl dyz
56 -0.884090 2 Cl dxy 62 0.768869 2 Cl dxy
28 -0.721699 1 C dyz 104 0.610240 4 Cl dxz
110 -0.500141 4 Cl dxz 59 0.470909 2 Cl dyz
55 -0.467415 2 Cl dxx 61 0.459181 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.532154D+00
MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.039547 4 Cl dyz 112 -0.892180 4 Cl dyz
104 0.871945 4 Cl dxz 110 -0.821086 4 Cl dxz
59 -0.807436 2 Cl dyz 65 0.695381 2 Cl dyz
10 -0.634248 1 C s 12 -0.544303 1 C py
61 -0.536790 2 Cl dxx 55 0.532784 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.547215D+00
MO Center= 8.8D-02, -3.1D-02, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.733206 3 H s 10 1.693259 1 C s
35 -1.646298 2 Cl s 82 -1.646483 4 Cl s
66 0.928689 2 Cl dzz 56 -0.779101 2 Cl dxy
6 -0.714099 1 C s 104 0.713279 4 Cl dxz
108 0.700625 4 Cl dxx 110 -0.693681 4 Cl dxz
Vector 85 Occ=0.000000D+00 E= 2.571229D+00
MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.038374 4 Cl dxz 110 -0.868925 4 Cl dxz
60 0.689846 2 Cl dzz 35 -0.678358 2 Cl s
63 0.679722 2 Cl dxz 82 0.678282 4 Cl s
57 -0.661223 2 Cl dxz 106 -0.654480 4 Cl dyz
112 0.618673 4 Cl dyz 64 0.552431 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.737612D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.725202 2 Cl s 82 -4.725359 4 Cl s
13 2.345926 1 C pz 111 1.278342 4 Cl dyy
34 -1.214028 2 Cl s 81 1.214092 4 Cl s
108 1.202479 4 Cl dxx 94 1.160380 4 Cl pz
11 -1.083010 1 C px 64 -1.077238 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765242D+00
MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.228062 3 H s 12 -1.593005 1 C py
35 -1.218445 2 Cl s 82 -1.217412 4 Cl s
67 -1.141912 3 H s 70 -1.065851 3 H s
16 0.982028 1 C py 6 -0.905082 1 C s
7 0.904225 1 C px 11 0.905379 1 C px
Vector 88 Occ=0.000000D+00 E= 2.782549D+00
MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.797839 1 C s 35 -2.662131 2 Cl s
82 -2.662320 4 Cl s 11 1.496096 1 C px
68 1.254123 3 H s 8 -1.114579 1 C py
14 -1.036816 1 C s 63 0.852070 2 Cl dxz
51 0.789244 2 Cl s 98 0.789284 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.020979D+00
MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.654678 3 H s 35 2.271283 2 Cl s
82 2.271379 4 Cl s 10 -2.152487 1 C s
94 -1.987752 4 Cl pz 29 -1.930114 1 C dzz
6 -1.563523 1 C s 45 -1.557678 2 Cl px
14 1.150126 1 C s 91 1.019098 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.259442D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.277478 3 H s 10 -2.355726 1 C s
25 1.714045 1 C dxy 14 1.619060 1 C s
35 1.427426 2 Cl s 82 1.427626 4 Cl s
19 -1.160247 1 C dxy 26 -1.036129 1 C dxz
28 1.034165 1 C dyz 7 0.847192 1 C px
Vector 91 Occ=0.000000D+00 E= 3.277803D+00
MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.003926 1 C pz 94 1.670196 4 Cl pz
26 1.386975 1 C dxz 45 -1.318811 2 Cl px
13 1.234932 1 C pz 5 -1.147644 1 C pz
29 1.077164 1 C dzz 113 -1.062788 4 Cl dzz
7 -0.925146 1 C px 63 -0.908133 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.330819D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.164689 3 H s 27 -1.215322 1 C dyy
6 -1.156053 1 C s 11 1.123141 1 C px
10 1.057886 1 C s 35 -0.975269 2 Cl s
82 -0.975258 4 Cl s 20 -0.798999 1 C dxz
18 -0.768147 1 C dxx 29 -0.758078 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357774D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.487725 1 C dyz 28 -1.165810 1 C dyz
20 0.908916 1 C dxz 35 -0.852658 2 Cl s
82 0.852755 4 Cl s 26 -0.691861 1 C dxz
13 -0.485975 1 C pz 19 -0.451115 1 C dxy
18 -0.438939 1 C dxx 25 0.361048 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.475511D+00
MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.386237 3 H s 8 -2.030078 1 C py
6 -1.963958 1 C s 7 1.955440 1 C px
10 1.921121 1 C s 27 -1.545718 1 C dyy
26 -1.474717 1 C dxz 9 1.384995 1 C pz
28 1.330938 1 C dyz 75 -1.292297 3 H py
Vector 95 Occ=0.000000D+00 E= 3.496253D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.648135 2 Cl s 82 -1.648605 4 Cl s
20 -0.957151 1 C dxz 113 0.910963 4 Cl dzz
34 0.898835 2 Cl s 81 -0.899048 4 Cl s
9 -0.845241 1 C pz 23 -0.776201 1 C dzz
51 -0.777156 2 Cl s 98 0.777342 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513841D+00
MO Center= -5.2D-01, 1.9D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.521229 1 C s 6 -1.536675 1 C s
35 -1.543104 2 Cl s 82 -1.542706 4 Cl s
113 1.257296 4 Cl dzz 24 -1.239455 1 C dxx
27 -1.137870 1 C dyy 68 1.115409 3 H s
94 -1.021310 4 Cl pz 20 0.911403 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.964861D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.835055 3 H px 72 0.808257 3 H py
74 -0.700547 3 H px 14 0.663769 1 C s
75 -0.658582 3 H py 10 0.439316 1 C s
24 -0.394453 1 C dxx 21 -0.384589 1 C dyy
51 -0.384612 2 Cl s 98 -0.384648 4 Cl s
Vector 98 Occ=0.000000D+00 E= 4.022758D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.145850 2 Cl s 81 1.145977 4 Cl s
13 1.132131 1 C pz 73 1.068827 3 H pz
76 -1.050173 3 H pz 28 0.664935 1 C dyz
22 -0.542807 1 C dyz 11 -0.522703 1 C px
71 -0.493509 3 H px 74 0.484894 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494052D+00
MO Center= 6.3D-02, -9.5D-03, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.491369 2 Cl s 82 7.491149 4 Cl s
34 4.822302 2 Cl s 81 4.822120 4 Cl s
14 3.701246 1 C s 113 -3.106499 4 Cl dzz
61 -3.026793 2 Cl dxx 66 -3.028722 2 Cl dzz
108 -2.949056 4 Cl dxx 64 -2.928688 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.575160D+00
MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.195180 2 Cl s 82 -8.195448 4 Cl s
34 4.704464 2 Cl s 81 -4.704573 4 Cl s
108 3.094480 4 Cl dxx 111 3.102234 4 Cl dyy
64 -3.074994 2 Cl dyy 66 -3.028603 2 Cl dzz
61 -2.961224 2 Cl dxx 51 -2.860210 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.759062D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.005420 2 Cl s 82 2.005538 4 Cl s
10 -1.759313 1 C s 34 1.285846 2 Cl s
81 1.285891 4 Cl s 69 1.207022 3 H s
19 -0.984340 1 C dxy 72 0.836667 3 H py
111 -0.769133 4 Cl dyy 22 -0.744971 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.640705D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.674985 1 C s 10 6.561251 1 C s
18 -3.208154 1 C dxx 21 -3.204100 1 C dyy
23 -3.210514 1 C dzz 24 -2.486982 1 C dxx
27 -2.488379 1 C dyy 29 -2.495064 1 C dzz
2 -1.847734 1 C s 14 -1.638847 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433756D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407130 2 Cl s 81 3.407222 4 Cl s
35 3.348438 2 Cl s 82 3.348561 4 Cl s
32 -2.229310 2 Cl s 79 -2.229373 4 Cl s
55 -1.805434 2 Cl dxx 58 -1.804933 2 Cl dyy
60 -1.803980 2 Cl dzz 102 -1.803531 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437116D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533807 2 Cl s 82 -3.533734 4 Cl s
34 3.395836 2 Cl s 81 -3.395737 4 Cl s
32 -2.230955 2 Cl s 79 2.230892 4 Cl s
55 -1.824131 2 Cl dxx 58 -1.819255 2 Cl dyy
60 -1.820697 2 Cl dzz 107 1.827545 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589918D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.256219 2 Cl py 37 2.232822 2 Cl py
87 2.229976 4 Cl py 84 2.206833 4 Cl py
43 -1.582828 2 Cl py 90 -1.564233 4 Cl py
86 0.958933 4 Cl px 83 0.948962 4 Cl px
39 0.908019 2 Cl px 36 0.898540 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592130D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361602 4 Cl px 83 2.337584 4 Cl px
89 -1.659547 4 Cl px 41 -1.619786 2 Cl pz
38 -1.603294 2 Cl pz 39 -1.525054 2 Cl px
36 -1.509572 2 Cl px 44 1.138483 2 Cl pz
42 1.071383 2 Cl px 40 -0.987439 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599854D+01
MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372588 4 Cl py 84 2.350238 4 Cl py
40 -2.013864 2 Cl py 37 -1.994820 2 Cl py
90 -1.678861 4 Cl py 43 1.423282 2 Cl py
41 1.368122 2 Cl pz 38 1.355346 2 Cl pz
44 -0.970553 2 Cl pz 93 0.903594 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610962D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.248241 4 Cl px 83 2.229503 4 Cl px
41 1.935227 2 Cl pz 38 1.918973 2 Cl pz
89 -1.605754 4 Cl px 39 1.402144 2 Cl px
36 1.390614 2 Cl px 44 -1.379400 2 Cl pz
42 -1.004868 2 Cl px 87 -0.959661 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678080D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477779 4 Cl pz 88 2.481797 4 Cl pz
36 -1.934726 2 Cl px 39 -1.937823 2 Cl px
91 -1.888731 4 Cl pz 42 1.474765 2 Cl px
94 1.322895 4 Cl pz 38 1.226503 2 Cl pz
41 1.228505 2 Cl pz 45 -1.028795 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750188D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536395 4 Cl pz 88 2.525508 4 Cl pz
91 -2.009368 4 Cl pz 36 1.855582 2 Cl px
39 1.847548 2 Cl px 38 -1.555426 2 Cl pz
41 -1.548903 2 Cl pz 94 1.556126 4 Cl pz
42 -1.471704 2 Cl px 44 1.229341 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404301D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729831 1 C s 6 5.358616 1 C s
2 -4.391910 1 C s 29 -2.785103 1 C dzz
24 -2.715577 1 C dxx 27 -2.671642 1 C dyy
18 -2.642589 1 C dxx 23 -2.649535 1 C dzz
21 -2.635155 1 C dyy 1 2.513413 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213433D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398939 2 Cl s 78 1.398984 4 Cl s
32 -1.246622 2 Cl s 79 -1.246662 4 Cl s
30 -1.099760 2 Cl s 77 -1.099795 4 Cl s
34 0.775628 2 Cl s 35 0.772561 2 Cl s
81 0.775651 4 Cl s 82 0.772592 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213710D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399206 2 Cl s 78 -1.399162 4 Cl s
32 -1.247905 2 Cl s 79 1.247866 4 Cl s
30 -1.099841 2 Cl s 77 1.099806 4 Cl s
35 0.806997 2 Cl s 82 -0.806977 4 Cl s
34 0.771424 2 Cl s 81 -0.771399 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.950 0.950 0.997
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.997 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.947
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.982
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.959 0.960 0.955 0.844 0.870 0.994 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.890 0.876 0.992 0.950 0.992 0.998 0.988 0.936
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.995 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.996 1.000 0.769 1.000 0.769 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03414429 y = -0.02343879 z = 0.02134578
moments of inertia (a.u.)
------------------
460.645042279439 57.343366503419 181.125852268038
57.343366503419 546.826069133926 -94.141461453442
181.125852268038 -94.141461453442 144.847354389493
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.223566 0.361458 -0.592816 0.007792
1 0 1 0 0.258932 0.119305 0.136198 0.003429
1 0 0 1 -0.164681 0.138244 -0.306322 0.003397
2 2 0 0 -22.804379 -42.504891 -39.455456 59.155968
2 1 1 0 -0.944123 14.400725 14.693394 -30.038242
2 1 0 1 0.393831 43.307675 43.242060 -86.155904
2 0 2 0 -23.249720 -20.307451 -18.795574 15.853305
2 0 1 1 -0.417419 -22.653092 -22.154870 44.390544
2 0 0 2 -22.890789 -118.333590 -115.441198 210.883999
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000307 0.000276 0.000082
2 Cl 1.401690 -0.698492 -2.309990 -0.000087 -0.000082 -0.000014
3 H -2.319439 1.743025 -1.484818 -0.000138 -0.000109 -0.000040
4 Cl -0.869882 0.469752 2.609875 -0.000082 -0.000085 -0.000028
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.56 |
----------------------------------------
| WALL | 0.01 | 6.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -959.03100446 -4.4D-07 0.00004 0.00003 0.00049 0.00083 105.3
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 1.70560 -0.00003
2 Stretch 1 3 1.07660 0.00003
3 Stretch 1 4 1.70558 -0.00004
4 Bend 2 1 3 117.03541 -0.00000
5 Bend 2 1 4 118.62359 0.00002
6 Bend 3 1 4 117.03761 -0.00000
7 Torsion 2 1 3 4 -149.79723 -0.00003
8 Torsion 2 1 4 3 149.30435 0.00003
9 Torsion 3 1 2 4 149.30501 0.00003
10 Torsion 2 4 1 3 -149.30435 -0.00003
11 Torsion 3 2 1 4 -149.30501 -0.00003
12 Torsion 2 3 1 4 149.79723 0.00003
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -959.03100446 -4.4D-07 0.00004 0.00003 0.00049 0.00083 105.3
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 1.70560 -0.00003
2 Stretch 1 3 1.07660 0.00003
3 Stretch 1 4 1.70558 -0.00004
4 Bend 2 1 3 117.03541 -0.00000
5 Bend 2 1 4 118.62359 0.00002
6 Bend 3 1 4 117.03761 -0.00000
7 Torsion 2 1 3 4 -149.79723 -0.00003
8 Torsion 2 1 4 3 149.30435 0.00003
9 Torsion 3 1 2 4 149.30501 0.00003
10 Torsion 2 4 1 3 -149.30435 -0.00003
11 Torsion 3 2 1 4 -149.30501 -0.00003
12 Torsion 2 3 1 4 149.79723 0.00003
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.59210574 0.18953269 -0.31837306
2 Cl 17.0000 0.74174252 -0.36962599 -1.22239415
3 H 1.0000 -1.22739453 0.92236943 -0.78573177
4 Cl 17.0000 -0.46032179 0.24858182 1.38108638
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.8872115669
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0077921044 0.0034292870 0.0033971052
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 1.70560 -0.01076
2 Stretch 1 3 1.07660 -0.00065
3 Stretch 1 4 1.70558 -0.01058
4 Bend 2 1 3 117.03541 0.19697
5 Bend 2 1 4 118.62359 -0.50138
6 Bend 3 1 4 117.03761 0.18042
7 Torsion 2 1 3 4 -149.79723 0.38902
8 Torsion 2 1 4 3 149.30435 -0.17571
9 Torsion 3 1 2 4 149.30501 -0.18064
10 Torsion 2 4 1 3 -149.30435 0.17571
11 Torsion 3 2 1 4 -149.30501 0.18064
12 Torsion 2 3 1 4 149.79723 -0.38902
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.22311 | 1.70560
3 H | 1 C | 2.03448 | 1.07660
4 Cl | 1 C | 3.22309 | 1.70558
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 H | 117.04
2 Cl | 1 C | 4 Cl | 118.62
3 H | 1 C | 4 Cl | 117.04
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Task times cpu: 104.5s wall: 105.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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000000000000 0.0000000000000000
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 105.4
Time prior to 1st pass: 105.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255036
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -959.0310044652 -1.08D+03 2.89D-07 8.85D-11 107.7
1.25D-07 1.12D-10
d= 0,ls=0.0,diis 2 -959.0310044651 8.12D-11 1.03D-07 6.58D-11 110.1
5.39D-08 3.65D-11
Total DFT energy = -959.031004465137
One electron energy = -1572.469645935204
Coulomb energy = 549.749563276586
Exchange-Corr. energy = -62.198133373463
Nuclear repulsion energy = 125.887211566945
Numeric. integr. density = 40.999999412851
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027040D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653301 4 Cl s 77 0.411016 4 Cl s
31 -0.029562 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027040D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653301 2 Cl s 30 0.411016 2 Cl s
78 0.029563 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066687D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566541 1 C s 2 0.453591 1 C s
10 0.048167 1 C s 6 0.029059 1 C s
Vector 4 Occ=1.000000D+00 E=-9.845293D+00
MO Center= -1.1D-01, 6.6D-02, 6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.516900 4 Cl s 79 0.418325 4 Cl s
33 -0.334724 2 Cl s 78 -0.274905 4 Cl s
32 -0.270877 2 Cl s 31 0.178010 2 Cl s
77 -0.102379 4 Cl s 30 0.066294 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.845287D+00
MO Center= 3.9D-01, -1.9D-01, -4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.516872 2 Cl s 32 0.418333 2 Cl s
80 0.334681 4 Cl s 31 -0.274906 2 Cl s
79 0.270890 4 Cl s 78 -0.178012 4 Cl s
30 -0.102380 2 Cl s 77 -0.066295 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.569978D+00
MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.189653 4 Cl pz 88 0.322484 4 Cl pz
36 -0.214294 2 Cl px 84 0.164047 4 Cl py
83 0.150336 4 Cl px 38 0.137183 2 Cl pz
37 0.058122 2 Cl py 39 -0.058083 2 Cl px
87 0.044467 4 Cl py 91 0.044552 4 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.569975D+00
MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.993466 2 Cl px 38 -0.636523 2 Cl pz
37 -0.269582 2 Cl py 39 0.269304 2 Cl px
85 0.256605 4 Cl pz 41 -0.172548 2 Cl pz
40 -0.073080 2 Cl py 88 0.069570 4 Cl pz
42 0.037065 2 Cl px 84 0.035392 4 Cl py
Vector 8 Occ=1.000000D+00 E=-7.565446D+00
MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.007424 4 Cl py 83 0.680169 4 Cl px
87 0.272995 4 Cl py 85 -0.224529 4 Cl pz
86 0.184314 4 Cl px 37 0.078526 2 Cl py
88 -0.060846 4 Cl pz 90 0.036216 4 Cl py
36 0.032526 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.565444D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.119410 2 Cl py 36 0.462422 2 Cl px
40 0.303342 2 Cl py 38 0.247050 2 Cl pz
39 0.125307 2 Cl px 84 -0.070751 4 Cl py
41 0.066948 2 Cl pz 83 -0.047667 4 Cl px
43 0.040341 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.563412D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.022107 4 Cl px 84 -0.697440 4 Cl py
86 0.276941 4 Cl px 87 -0.188973 4 Cl py
38 -0.046622 2 Cl pz 89 0.036780 4 Cl px
85 -0.032993 4 Cl pz 90 -0.025078 4 Cl py
Vector 11 Occ=1.000000D+00 E=-7.563409D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.023304 2 Cl pz 36 0.534406 2 Cl px
37 -0.446624 2 Cl py 41 0.277266 2 Cl pz
39 0.144797 2 Cl px 40 -0.121013 2 Cl py
83 0.046490 4 Cl px 44 0.036807 2 Cl pz
84 -0.031794 4 Cl py
Vector 12 Occ=1.000000D+00 E=-1.031512D+00
MO Center= -9.9D-02, 3.5D-02, -5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391695 2 Cl s 81 0.391725 4 Cl s
6 0.289957 1 C s 33 -0.228134 2 Cl s
80 -0.228151 4 Cl s 35 0.126559 2 Cl s
82 0.126571 4 Cl s 32 -0.117697 2 Cl s
79 -0.117706 4 Cl s 2 -0.104396 1 C s
Vector 13 Occ=1.000000D+00 E=-9.516257D-01
MO Center= 3.2D-02, -2.2D-02, 2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481544 2 Cl s 81 -0.481519 4 Cl s
33 -0.279302 2 Cl s 80 0.279288 4 Cl s
35 0.174846 2 Cl s 82 -0.174837 4 Cl s
32 -0.144167 2 Cl s 79 0.144159 4 Cl s
9 -0.095759 1 C pz 51 0.081542 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.350071D-01
MO Center= -3.7D-01, 2.2D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.420771 1 C s 34 -0.274520 2 Cl s
81 -0.274520 4 Cl s 35 -0.170375 2 Cl s
82 -0.170375 4 Cl s 10 0.163297 1 C s
33 0.161934 2 Cl s 80 0.161934 4 Cl s
2 -0.134385 1 C s 68 0.129636 3 H s
Vector 15 Occ=1.000000D+00 E=-5.686102D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.219400 2 Cl pz 94 -0.200369 4 Cl pz
68 -0.191565 3 H s 7 0.173354 1 C px
8 -0.167722 1 C py 38 -0.141895 2 Cl pz
85 0.129326 4 Cl pz 67 -0.125964 3 H s
9 0.119883 1 C pz 3 0.113080 1 C px
Vector 16 Occ=1.000000D+00 E=-5.368720D-01
MO Center= 1.3D-02, -1.1D-02, 8.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.307622 4 Cl pz 45 0.289037 2 Cl px
9 0.230780 1 C pz 85 0.199265 4 Cl pz
36 -0.185249 2 Cl px 35 0.146685 2 Cl s
82 -0.146674 4 Cl s 91 -0.147241 4 Cl pz
5 0.138234 1 C pz 42 0.136646 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.946619D-01
MO Center= -1.6D-01, -3.8D-04, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.266597 2 Cl py 93 0.229832 4 Cl py
92 0.198948 4 Cl px 8 0.190479 1 C py
37 -0.163165 2 Cl py 7 0.159059 1 C px
84 -0.140808 4 Cl py 12 0.128993 1 C py
11 0.128319 1 C px 49 0.128722 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.154764D-01
MO Center= 1.2D-01, -5.5D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385187 2 Cl py 93 -0.383498 4 Cl py
96 -0.235880 4 Cl py 37 -0.234529 2 Cl py
49 0.235447 2 Cl py 84 0.233377 4 Cl py
43 0.178543 2 Cl py 90 -0.177687 4 Cl py
92 -0.152743 4 Cl px 45 0.149480 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.054334D-01
MO Center= 3.2D-02, -4.5D-03, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.296513 4 Cl px 45 0.239452 2 Cl px
47 0.233286 2 Cl pz 93 -0.216036 4 Cl py
95 0.191578 4 Cl px 46 -0.186723 2 Cl py
83 -0.182460 4 Cl px 50 0.161748 2 Cl pz
36 -0.148947 2 Cl px 38 -0.141962 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.935238D-01
MO Center= 9.0D-02, -4.2D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398502 2 Cl pz 92 -0.374435 4 Cl px
50 0.256764 2 Cl pz 95 -0.247048 4 Cl px
38 -0.243961 2 Cl pz 83 0.224509 4 Cl px
44 0.185821 2 Cl pz 89 -0.170485 4 Cl px
93 0.153496 4 Cl py 45 0.135337 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.791224D-01
MO Center= -3.2D-01, 1.8D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.336525 1 C py 8 0.303401 1 C py
93 -0.242373 4 Cl py 46 -0.230342 2 Cl py
11 0.224182 1 C px 96 -0.208496 4 Cl py
49 -0.204212 2 Cl py 4 0.199713 1 C py
7 0.198619 1 C px 45 -0.177757 2 Cl px
Vector 22 Occ=0.000000D+00 E= 1.295596D-03
MO Center= -1.7D+00, 1.6D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.718810 3 H s 14 -2.058817 1 C s
16 -0.993956 1 C py 15 0.847700 1 C px
17 0.627491 1 C pz 51 -0.479275 2 Cl s
98 -0.479399 4 Cl s 10 -0.374737 1 C s
35 0.223834 2 Cl s 82 0.223846 4 Cl s
Vector 23 Occ=0.000000D+00 E= 1.950989D-02
MO Center= 4.1D-01, -9.9D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.115388 1 C s 51 -3.678646 2 Cl s
98 -3.678772 4 Cl s 15 1.842557 1 C px
101 1.717886 4 Cl pz 52 1.187328 2 Cl px
54 -1.161918 2 Cl pz 17 1.027280 1 C pz
16 -0.743356 1 C py 70 0.619798 3 H s
Vector 24 Occ=0.000000D+00 E= 3.467286D-02
MO Center= 7.1D-02, 3.4D-03, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.446792 2 Cl s 98 -4.446943 4 Cl s
17 3.206592 1 C pz 101 2.088464 4 Cl pz
52 -1.723938 2 Cl px 15 -1.480518 1 C px
54 1.001808 2 Cl pz 16 0.761426 1 C py
53 0.689970 2 Cl py 35 -0.464037 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.571122D-02
MO Center= 2.0D-01, -4.7D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.049316 1 C s 10 -2.574927 1 C s
70 -1.819128 3 H s 51 -1.575362 2 Cl s
98 -1.575130 4 Cl s 101 0.910653 4 Cl pz
52 0.844871 2 Cl px 97 -0.598172 4 Cl pz
48 -0.524357 2 Cl px 53 -0.524334 2 Cl py
Vector 26 Occ=0.000000D+00 E= 6.461150D-02
MO Center= -2.2D-01, 4.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.222275 1 C s 51 -1.703805 2 Cl s
98 -1.703803 4 Cl s 15 1.150784 1 C px
52 0.561756 2 Cl px 17 0.491627 1 C pz
100 0.477139 4 Cl py 101 0.412126 4 Cl pz
53 0.327278 2 Cl py 49 -0.318223 2 Cl py
Vector 27 Occ=0.000000D+00 E= 8.285850D-02
MO Center= -5.2D-01, 2.1D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.376028 1 C pz 51 1.328624 2 Cl s
98 -1.328925 4 Cl s 15 -0.635198 1 C px
99 -0.599136 4 Cl px 52 0.552433 2 Cl px
54 0.398967 2 Cl pz 100 0.360041 4 Cl py
53 -0.336008 2 Cl py 95 0.333861 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.273417D-02
MO Center= 7.1D-02, -1.9D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.477951 1 C s 51 -4.644765 2 Cl s
98 -4.644729 4 Cl s 15 3.469741 1 C px
17 1.905512 1 C pz 54 -1.546931 2 Cl pz
10 -1.493369 1 C s 99 -1.316106 4 Cl px
16 -1.278371 1 C py 101 0.706590 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.795873D-02
MO Center= 1.1D-01, -1.4D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.341189 2 Cl py 100 -1.298974 4 Cl py
99 -0.644947 4 Cl px 49 -0.569234 2 Cl py
52 0.562697 2 Cl px 96 0.545349 4 Cl py
95 0.255149 4 Cl px 48 -0.208664 2 Cl px
101 0.123724 4 Cl pz 51 0.087536 2 Cl s
Vector 30 Occ=0.000000D+00 E= 1.016751D-01
MO Center= -8.2D-02, 4.2D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.567941 2 Cl s 98 2.568079 4 Cl s
70 -2.064169 3 H s 15 -2.022833 1 C px
14 -2.009355 1 C s 10 -1.495409 1 C s
100 1.241394 4 Cl py 53 1.162402 2 Cl py
17 -0.766556 1 C pz 16 -0.705352 1 C py
Vector 31 Occ=0.000000D+00 E= 1.115396D-01
MO Center= -6.3D-01, -6.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.084165 1 C py 14 1.926049 1 C s
51 -1.545239 2 Cl s 98 -1.544693 4 Cl s
53 1.181088 2 Cl py 100 0.970642 4 Cl py
70 0.875793 3 H s 99 0.774228 4 Cl px
10 0.707738 1 C s 97 0.685538 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.123993D-01
MO Center= -4.4D-01, 1.7D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.274989 1 C pz 51 3.011687 2 Cl s
98 -3.012349 4 Cl s 15 -1.512002 1 C px
54 -1.301186 2 Cl pz 99 1.195568 4 Cl px
97 0.886394 4 Cl pz 16 0.777378 1 C py
48 -0.634833 2 Cl px 13 0.630974 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.380453D-01
MO Center= 5.7D-01, -2.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.306055 1 C pz 51 2.422687 2 Cl s
98 -2.421811 4 Cl s 99 1.810136 4 Cl px
15 -1.526790 1 C px 52 -1.526513 2 Cl px
54 -1.216540 2 Cl pz 13 -0.939126 1 C pz
48 0.850524 2 Cl px 16 0.785308 1 C py
Vector 34 Occ=0.000000D+00 E= 1.439810D-01
MO Center= -1.3D+00, 1.1D+00, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.707215 3 H s 14 -4.312076 1 C s
16 -4.243563 1 C py 15 3.519179 1 C px
51 -2.863337 2 Cl s 98 -2.863725 4 Cl s
17 2.632835 1 C pz 10 1.332097 1 C s
35 1.149053 2 Cl s 82 1.149127 4 Cl s
Vector 35 Occ=0.000000D+00 E= 1.575630D-01
MO Center= -4.4D-02, -2.3D-02, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.756463 1 C s 51 -11.477272 2 Cl s
98 -11.477358 4 Cl s 101 4.030355 4 Cl pz
52 3.049786 2 Cl px 15 2.701021 1 C px
35 2.637810 2 Cl s 82 2.637844 4 Cl s
70 -2.272177 3 H s 54 -2.188448 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 1.917558D-01
MO Center= -3.2D-01, 9.5D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.527243 2 Cl s 98 -13.527960 4 Cl s
17 7.689657 1 C pz 101 4.218498 4 Cl pz
52 -3.781013 2 Cl px 15 -3.550023 1 C px
35 -3.396974 2 Cl s 82 3.397099 4 Cl s
16 1.825501 1 C py 54 1.571520 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 1.956771D-01
MO Center= -8.7D-01, 5.3D-01, -5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.748068 3 H s 16 -3.462992 1 C py
70 2.869926 3 H s 10 -2.839339 1 C s
15 2.277942 1 C px 17 1.873273 1 C pz
51 -1.842454 2 Cl s 98 -1.840010 4 Cl s
14 -1.723040 1 C s 12 -0.972406 1 C py
Vector 38 Occ=0.000000D+00 E= 3.784017D-01
MO Center= 4.7D-02, -9.1D-03, 2.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.105369 1 C s 10 3.256899 1 C s
69 -2.111539 3 H s 51 -1.883778 2 Cl s
98 -1.883836 4 Cl s 35 1.814177 2 Cl s
82 1.814295 4 Cl s 6 -1.388526 1 C s
101 1.241203 4 Cl pz 52 1.097513 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.983669D-01
MO Center= -7.3D-02, 1.5D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.849797 2 Cl s 82 -1.849687 4 Cl s
97 1.270654 4 Cl pz 101 -1.270713 4 Cl pz
54 -1.140110 2 Cl pz 48 -0.937266 2 Cl px
51 -0.897092 2 Cl s 98 0.896971 4 Cl s
50 0.856066 2 Cl pz 52 0.726264 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.126229D-01
MO Center= -2.0D-02, -1.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.617587 2 Cl py 35 0.604063 2 Cl s
82 -0.603897 4 Cl s 97 0.559376 4 Cl pz
112 -0.541169 4 Cl dyz 54 -0.504732 2 Cl pz
101 -0.498469 4 Cl pz 62 0.488658 2 Cl dxy
53 -0.467643 2 Cl py 28 0.461914 1 C dyz
Vector 41 Occ=0.000000D+00 E= 4.144889D-01
MO Center= -1.3D-01, -1.5D-01, -2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.834949 1 C s 14 -6.533568 1 C s
6 -3.762187 1 C s 24 -2.117424 1 C dxx
27 -1.959018 1 C dyy 70 1.958466 3 H s
29 -1.933395 1 C dzz 97 1.517818 4 Cl pz
11 1.297475 1 C px 51 1.296604 2 Cl s
Vector 42 Occ=0.000000D+00 E= 4.474482D-01
MO Center= -1.2D-01, 1.1D-01, -8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.264795 3 H s 69 -2.195196 3 H s
16 2.175164 1 C py 35 -2.067532 2 Cl s
82 -2.067456 4 Cl s 15 -1.729949 1 C px
51 1.642115 2 Cl s 98 1.642140 4 Cl s
17 -1.315323 1 C pz 100 -1.154104 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.533940D-01
MO Center= 6.2D-02, -7.8D-03, 3.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.168689 1 C s 97 1.518019 4 Cl pz
48 1.214980 2 Cl px 51 -1.078528 2 Cl s
98 -1.078512 4 Cl s 15 1.059558 1 C px
35 -1.005575 2 Cl s 82 -1.005576 4 Cl s
70 0.965490 3 H s 49 -0.735927 2 Cl py
Vector 44 Occ=0.000000D+00 E= 4.565076D-01
MO Center= 4.4D-01, 9.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.704303 2 Cl s 82 1.704232 4 Cl s
51 -1.621232 2 Cl s 98 -1.621264 4 Cl s
14 1.441725 1 C s 95 1.274386 4 Cl px
15 1.003673 1 C px 49 0.998956 2 Cl py
50 0.848666 2 Cl pz 54 -0.847512 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.606650D-01
MO Center= -1.8D-01, 1.3D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.425420 2 Cl s 98 -2.426552 4 Cl s
13 1.544475 1 C pz 50 1.441782 2 Cl pz
97 1.330935 4 Cl pz 17 1.026068 1 C pz
11 -0.713152 1 C px 95 -0.654288 4 Cl px
48 -0.625516 2 Cl px 99 0.612687 4 Cl px
Vector 46 Occ=0.000000D+00 E= 4.634271D-01
MO Center= 6.1D-02, -7.1D-02, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.108541 1 C s 70 -2.846765 3 H s
51 -2.275000 2 Cl s 69 -2.279430 3 H s
98 -2.273976 4 Cl s 16 1.506761 1 C py
35 1.073983 2 Cl s 82 1.073707 4 Cl s
95 0.720468 4 Cl px 48 0.692385 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.747783D-01
MO Center= 4.8D-01, -2.5D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.646937 1 C pz 48 -1.559146 2 Cl px
97 1.374459 4 Cl pz 49 1.115817 2 Cl py
95 1.066392 4 Cl px 99 -0.873398 4 Cl px
96 -0.862403 4 Cl py 11 -0.760371 1 C px
52 0.729368 2 Cl px 100 0.693251 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.853394D-01
MO Center= 1.1D-01, -1.8D-02, 5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.103232 2 Cl px 95 -0.996273 4 Cl px
96 -0.889491 4 Cl py 49 0.834508 2 Cl py
99 0.739408 4 Cl px 52 -0.657798 2 Cl px
53 -0.630506 2 Cl py 65 -0.586210 2 Cl dyz
100 0.588482 4 Cl py 13 -0.445212 1 C pz
Vector 49 Occ=0.000000D+00 E= 5.089059D-01
MO Center= -3.2D-01, 8.4D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.870848 2 Cl s 98 -3.870701 4 Cl s
10 3.830766 1 C s 14 3.365817 1 C s
70 2.145330 3 H s 35 2.114157 2 Cl s
82 2.113952 4 Cl s 15 2.071760 1 C px
6 -1.450108 1 C s 17 1.215290 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.156636D-01
MO Center= -2.7D-01, -7.0D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.123430 1 C py 12 -0.834609 1 C py
51 0.770492 2 Cl s 98 0.770642 4 Cl s
11 -0.636252 1 C px 70 -0.548060 3 H s
69 -0.507653 3 H s 68 0.501935 3 H s
14 -0.488173 1 C s 7 0.434027 1 C px
Vector 51 Occ=0.000000D+00 E= 5.310061D-01
MO Center= 7.0D-02, 2.5D-02, 2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.397683 2 Cl s 98 -5.398008 4 Cl s
35 -2.919167 2 Cl s 82 2.919259 4 Cl s
17 2.371708 1 C pz 101 1.457097 4 Cl pz
13 1.317509 1 C pz 52 -1.213035 2 Cl px
34 1.204588 2 Cl s 81 -1.204630 4 Cl s
Vector 52 Occ=0.000000D+00 E= 5.386767D-01
MO Center= 1.5D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.368469 2 Cl s 98 -1.368471 4 Cl s
49 0.974545 2 Cl py 96 -0.900173 4 Cl py
65 0.783202 2 Cl dyz 35 -0.743125 2 Cl s
82 0.743087 4 Cl s 17 0.610840 1 C pz
52 -0.543854 2 Cl px 100 0.522207 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.574225D-01
MO Center= -1.2D+00, 6.8D-01, -7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.166175 1 C s 14 -6.319683 1 C s
69 -4.349691 3 H s 35 -3.276253 2 Cl s
82 -3.276125 4 Cl s 51 3.258549 2 Cl s
98 3.258630 4 Cl s 6 -2.425667 1 C s
11 -1.857922 1 C px 12 1.733126 1 C py
Vector 54 Occ=0.000000D+00 E= 5.744229D-01
MO Center= -7.4D-01, 2.7D-01, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.655858 1 C s 69 -1.748678 3 H s
10 1.609786 1 C s 35 1.567889 2 Cl s
82 1.567889 4 Cl s 12 1.435284 1 C py
51 -1.409687 2 Cl s 98 -1.409629 4 Cl s
52 0.692866 2 Cl px 34 -0.598446 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.343721D-01
MO Center= -1.8D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.144710 1 C s 35 8.898275 2 Cl s
82 8.897827 4 Cl s 10 -6.917383 1 C s
51 -5.846892 2 Cl s 98 -5.846552 4 Cl s
34 -3.014222 2 Cl s 81 -3.014063 4 Cl s
6 2.313626 1 C s 11 -1.979040 1 C px
Vector 56 Occ=0.000000D+00 E= 6.450401D-01
MO Center= -1.5D-02, 1.5D-03, -7.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.036910 2 Cl s 82 -9.037693 4 Cl s
51 -6.648554 2 Cl s 98 6.649101 4 Cl s
17 -3.432717 1 C pz 34 -3.178537 2 Cl s
81 3.178797 4 Cl s 101 -2.214799 4 Cl pz
13 2.176430 1 C pz 61 -1.886543 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.194668D-01
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.652567 2 Cl s 82 -3.652551 4 Cl s
51 -3.104863 2 Cl s 98 3.104888 4 Cl s
17 -2.231887 1 C pz 13 2.009574 1 C pz
52 1.156083 2 Cl px 95 1.119888 4 Cl px
34 -1.077225 2 Cl s 81 1.077218 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.924129D-01
MO Center= -3.5D-01, 1.5D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.273765 1 C py 68 -1.985922 3 H s
70 1.486284 3 H s 10 1.446502 1 C s
16 -1.428787 1 C py 35 1.064506 2 Cl s
82 1.064695 4 Cl s 14 -1.036798 1 C s
112 0.971832 4 Cl dyz 13 -0.883491 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.275503D-01
MO Center= -6.7D-02, -1.1D-02, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.889734 2 Cl s 82 1.889217 4 Cl s
14 1.806284 1 C s 6 -1.707343 1 C s
68 1.511491 3 H s 10 1.356433 1 C s
11 1.184476 1 C px 27 -1.085732 1 C dyy
24 -0.940983 1 C dxx 12 -0.912259 1 C py
Vector 60 Occ=0.000000D+00 E= 8.852401D-01
MO Center= -1.2D-01, 3.2D-02, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.466607 2 Cl s 82 -4.466437 4 Cl s
34 -1.862673 2 Cl s 81 1.862627 4 Cl s
51 -1.596346 2 Cl s 98 1.596321 4 Cl s
111 1.419752 4 Cl dyy 64 -1.308438 2 Cl dyy
97 1.302191 4 Cl pz 108 1.303433 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.316046D-01
MO Center= -4.3D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.967547 1 C s 35 -4.730102 2 Cl s
82 -4.729899 4 Cl s 11 2.670910 1 C px
14 -2.099392 1 C s 34 1.444035 2 Cl s
81 1.443973 4 Cl s 51 1.374791 2 Cl s
98 1.374701 4 Cl s 13 1.273298 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.536642D-01
MO Center= -6.2D-01, 1.4D-01, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.949168 2 Cl s 82 -3.949898 4 Cl s
13 1.981656 1 C pz 34 -1.307177 2 Cl s
81 1.307403 4 Cl s 51 -1.222008 2 Cl s
98 1.222205 4 Cl s 48 -1.056902 2 Cl px
64 -1.036848 2 Cl dyy 28 -0.970730 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.062537D+00
MO Center= -4.9D-01, 2.0D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.513071 1 C s 35 -4.055258 2 Cl s
82 -4.055486 4 Cl s 14 -3.554093 1 C s
25 -2.083414 1 C dxy 68 -1.908339 3 H s
6 -1.434427 1 C s 34 1.317819 2 Cl s
81 1.317888 4 Cl s 24 -1.173509 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.159893D+00
MO Center= -4.7D-01, 2.2D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.021174 1 C s 35 -4.770950 2 Cl s
82 -4.770449 4 Cl s 14 -3.943571 1 C s
27 -2.860157 1 C dyy 6 -2.202392 1 C s
11 1.932641 1 C px 51 1.894342 2 Cl s
98 1.894208 4 Cl s 12 -1.360140 1 C py
Vector 65 Occ=0.000000D+00 E= 1.200491D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.132817 2 Cl s 82 -5.133377 4 Cl s
13 4.243121 1 C pz 11 -1.958936 1 C px
26 1.688548 1 C dxz 97 1.634102 4 Cl pz
48 -1.400153 2 Cl px 34 -1.336006 2 Cl s
81 1.336128 4 Cl s 51 -1.067139 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.248407D+00
MO Center= -3.8D-01, 9.1D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.037205 1 C s 26 -2.523346 1 C dxz
24 -2.079473 1 C dxx 35 -2.078833 2 Cl s
82 -2.078396 4 Cl s 68 2.060946 3 H s
6 -1.847134 1 C s 27 -1.842942 1 C dyy
69 -1.559954 3 H s 28 1.359985 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.334845D+00
MO Center= -7.3D-01, 3.3D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.006946 1 C dyz 26 -1.798345 1 C dxz
29 -1.789027 1 C dzz 25 -1.746139 1 C dxy
76 -1.282060 3 H pz 24 1.212047 1 C dxx
63 1.133985 2 Cl dxz 113 1.118946 4 Cl dzz
94 -1.028399 4 Cl pz 13 -0.877846 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.403767D+00
MO Center= -6.7D-01, 1.6D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.368721 1 C s 68 4.238697 3 H s
6 -4.196297 1 C s 29 -3.581567 1 C dzz
24 -3.369724 1 C dxx 27 -3.265339 1 C dyy
25 2.107210 1 C dxy 75 -1.936489 3 H py
69 1.845558 3 H s 35 1.653360 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.482962D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.261137 1 C s 68 -2.836795 3 H s
29 -2.790161 1 C dzz 14 -2.645435 1 C s
69 -2.586938 3 H s 24 -2.050725 1 C dxx
27 -1.655189 1 C dyy 11 -1.494725 1 C px
12 1.462188 1 C py 26 1.381256 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.756473D+00
MO Center= 1.6D-01, -7.3D-02, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.470358 2 Cl s 82 -11.470435 4 Cl s
51 -5.089697 2 Cl s 98 5.089803 4 Cl s
61 -3.591150 2 Cl dxx 64 -3.579806 2 Cl dyy
113 3.580830 4 Cl dzz 108 3.549981 4 Cl dxx
111 3.567661 4 Cl dyy 66 -3.527476 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.776424D+00
MO Center= 1.3D-01, -6.4D-02, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.168153 2 Cl s 82 11.168253 4 Cl s
14 7.117325 1 C s 10 -5.666532 1 C s
51 -4.417175 2 Cl s 98 -4.417270 4 Cl s
113 -3.662335 4 Cl dzz 61 -3.562050 2 Cl dxx
66 -3.550128 2 Cl dzz 64 -3.440808 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.250104D+00
MO Center= 6.2D-02, -4.2D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.301522 2 Cl py 93 -1.262934 4 Cl py
43 1.228864 2 Cl py 90 1.189488 4 Cl py
49 0.720665 2 Cl py 96 0.712342 4 Cl py
92 -0.630485 4 Cl px 14 -0.603202 1 C s
89 0.598084 4 Cl px 45 -0.555341 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.267813D+00
MO Center= 1.5D-01, -7.0D-02, 8.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.417538 4 Cl px 89 1.320211 4 Cl px
47 1.013993 2 Cl pz 95 0.911704 4 Cl px
44 -0.900048 2 Cl pz 42 -0.845080 2 Cl px
45 0.846542 2 Cl px 46 0.681833 2 Cl py
48 -0.644040 2 Cl px 43 -0.603814 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.304440D+00
MO Center= 2.3D-01, -4.6D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.426574 4 Cl py 90 -1.279743 4 Cl py
46 -1.113587 2 Cl py 43 1.037270 2 Cl py
47 0.992939 2 Cl pz 44 -0.835590 2 Cl pz
96 -0.820541 4 Cl py 49 0.673780 2 Cl py
50 -0.541400 2 Cl pz 84 0.499005 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.319448D+00
MO Center= 1.3D-01, -4.2D-02, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.229726 4 Cl px 89 -1.114404 4 Cl px
47 1.081101 2 Cl pz 44 -1.025894 2 Cl pz
68 0.867467 3 H s 45 0.768707 2 Cl px
95 -0.688330 4 Cl px 50 -0.666889 2 Cl pz
42 -0.640341 2 Cl px 93 -0.625650 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365722D+00
MO Center= 1.3D-01, -8.1D-02, 8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.227548 4 Cl pz 45 -1.035269 2 Cl px
91 -1.024549 4 Cl pz 42 0.871860 2 Cl px
97 -0.621146 4 Cl pz 46 0.607930 2 Cl py
57 -0.607115 2 Cl dxz 13 0.579947 1 C pz
43 -0.516047 2 Cl py 48 0.495864 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.377702D+00
MO Center= 8.2D-02, -1.6D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.773063 1 C s 68 1.303111 3 H s
103 0.906846 4 Cl dxy 45 0.731973 2 Cl px
94 0.678277 4 Cl pz 56 0.661251 2 Cl dxy
42 -0.614005 2 Cl px 69 -0.594191 3 H s
109 -0.587149 4 Cl dxy 91 -0.571912 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.391828D+00
MO Center= 1.9D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.904626 2 Cl dyz 105 -0.615852 4 Cl dyy
65 -0.609196 2 Cl dyz 103 0.594407 4 Cl dxy
102 0.537584 4 Cl dxx 68 0.484033 3 H s
111 0.439716 4 Cl dyy 58 -0.429343 2 Cl dyy
57 0.424418 2 Cl dxz 109 -0.391693 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.396243D+00
MO Center= 7.3D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.155112 2 Cl dyz 103 -0.954921 4 Cl dxy
65 -0.733826 2 Cl dyz 109 0.621308 4 Cl dxy
105 0.428349 4 Cl dyy 46 0.404057 2 Cl py
93 -0.396943 4 Cl py 102 -0.398894 4 Cl dxx
56 0.392871 2 Cl dxy 57 0.383317 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.408709D+00
MO Center= 1.1D-01, -6.3D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.843737 4 Cl pz 51 0.832632 2 Cl s
98 -0.832608 4 Cl s 17 0.724330 1 C pz
103 -0.694967 4 Cl dxy 47 -0.672133 2 Cl pz
57 -0.601504 2 Cl dxz 91 0.598825 4 Cl pz
45 0.551605 2 Cl px 56 0.550072 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.457189D+00
MO Center= -3.0D-02, 9.9D-02, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.377202 1 C s 68 -0.987476 3 H s
35 -0.917098 2 Cl s 82 -0.917048 4 Cl s
57 -0.882236 2 Cl dxz 94 -0.876564 4 Cl pz
70 0.729063 3 H s 45 -0.681527 2 Cl px
103 0.679567 4 Cl dxy 91 0.661868 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.490293D+00
MO Center= 1.1D-01, -6.7D-02, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149552 4 Cl dyz 112 -1.037792 4 Cl dyz
56 -0.880415 2 Cl dxy 62 0.768091 2 Cl dxy
28 -0.720323 1 C dyz 104 0.614606 4 Cl dxz
110 -0.504453 4 Cl dxz 59 0.476273 2 Cl dyz
55 -0.468491 2 Cl dxx 61 0.458456 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.528026D+00
MO Center= 9.7D-02, -2.4D-02, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.985857 4 Cl dyz 104 0.918445 4 Cl dxz
110 -0.863306 4 Cl dxz 112 -0.847764 4 Cl dyz
59 -0.795258 2 Cl dyz 65 0.681587 2 Cl dyz
12 -0.576887 1 C py 55 0.558830 2 Cl dxx
10 -0.553313 1 C s 61 -0.526992 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544989D+00
MO Center= 6.3D-02, -3.6D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.770840 3 H s 10 1.681604 1 C s
35 -1.669644 2 Cl s 82 -1.669834 4 Cl s
66 0.907040 2 Cl dzz 56 -0.793920 2 Cl dxy
6 -0.730019 1 C s 108 0.710590 4 Cl dxx
62 0.685605 2 Cl dxy 69 -0.686515 3 H s
Vector 85 Occ=0.000000D+00 E= 2.571388D+00
MO Center= 1.4D-01, -4.0D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.032247 4 Cl dxz 110 -0.864217 4 Cl dxz
35 -0.706906 2 Cl s 82 0.706827 4 Cl s
63 0.697045 2 Cl dxz 60 0.681178 2 Cl dzz
57 -0.677021 2 Cl dxz 106 -0.659194 4 Cl dyz
112 0.622502 4 Cl dyz 64 0.556061 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.718386D+00
MO Center= -4.8D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.685468 1 C s 68 -1.273639 3 H s
14 -1.169761 1 C s 12 1.027744 1 C py
8 -0.972659 1 C py 7 -0.926049 1 C px
4 0.861074 1 C py 35 -0.725310 2 Cl s
82 -0.723735 4 Cl s 16 -0.718788 1 C py
Vector 87 Occ=0.000000D+00 E= 2.734531D+00
MO Center= -4.7D-02, -2.1D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.768452 2 Cl s 82 -4.768995 4 Cl s
13 2.375402 1 C pz 111 1.280331 4 Cl dyy
34 -1.219956 2 Cl s 81 1.220121 4 Cl s
108 1.210789 4 Cl dxx 94 1.160885 4 Cl pz
11 -1.096561 1 C px 64 -1.078791 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.759039D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.103392 3 H s 35 -2.763107 2 Cl s
82 -2.762543 4 Cl s 10 2.232736 1 C s
11 1.698463 1 C px 12 -1.232297 1 C py
6 -1.141905 1 C s 13 1.076676 1 C pz
67 -1.028619 3 H s 63 0.939660 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.993690D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.611864 2 Cl s 82 -2.611989 4 Cl s
10 2.561941 1 C s 68 -2.498817 3 H s
94 1.998318 4 Cl pz 29 1.856682 1 C dzz
45 1.561315 2 Cl px 6 1.412914 1 C s
14 -1.302006 1 C s 91 -1.028321 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.187198D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.833543 1 C s 68 -2.664525 3 H s
35 -1.661713 2 Cl s 82 -1.661726 4 Cl s
14 -1.647732 1 C s 25 -1.564777 1 C dxy
19 1.280654 1 C dxy 26 0.908616 1 C dxz
28 -0.863904 1 C dyz 7 -0.746025 1 C px
Vector 91 Occ=0.000000D+00 E= 3.254709D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.460365 3 H s 6 -1.205777 1 C s
27 -1.179306 1 C dyy 11 1.087861 1 C px
29 -0.880638 1 C dzz 25 0.810430 1 C dxy
20 -0.796527 1 C dxz 35 -0.754568 2 Cl s
82 -0.754655 4 Cl s 18 -0.750184 1 C dxx
Vector 92 Occ=0.000000D+00 E= 3.257299D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.608842 1 C pz 94 1.336465 4 Cl pz
28 -1.153577 1 C dyz 45 -1.060647 2 Cl px
22 1.025286 1 C dyz 25 0.934832 1 C dxy
113 -0.928432 4 Cl dzz 5 -0.917887 1 C pz
29 0.913949 1 C dzz 26 0.851803 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.287837D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.337242 1 C dxz 9 1.159365 1 C pz
35 1.155186 2 Cl s 82 -1.155179 4 Cl s
22 -1.106907 1 C dyz 13 1.079892 1 C pz
94 1.007849 4 Cl pz 20 -0.931416 1 C dxz
45 -0.781989 2 Cl px 24 -0.750639 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.441993D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.766015 3 H s 10 2.684216 1 C s
6 -2.599151 1 C s 27 -1.917454 1 C dyy
24 -1.628236 1 C dxx 26 -1.613652 1 C dxz
8 -1.584766 1 C py 28 1.326795 1 C dyz
35 -1.277857 2 Cl s 82 -1.278166 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.461937D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.520819 2 Cl s 82 -1.520842 4 Cl s
113 0.933837 4 Cl dzz 9 -0.920484 1 C pz
20 -0.915401 1 C dxz 34 0.906030 2 Cl s
81 -0.906346 4 Cl s 61 -0.769717 2 Cl dxx
23 -0.765148 1 C dzz 51 -0.760957 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.467026D+00
MO Center= -5.8D-01, 2.8D-01, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.723509 1 C px 68 1.562731 3 H s
8 -1.414368 1 C py 94 1.186838 4 Cl pz
9 1.131466 1 C pz 113 -1.118398 4 Cl dzz
69 1.085991 3 H s 45 0.862593 2 Cl px
75 -0.856697 3 H py 3 -0.794914 1 C px
Vector 97 Occ=0.000000D+00 E= 3.918171D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.850859 3 H px 72 0.814606 3 H py
74 -0.697980 3 H px 75 -0.673891 3 H py
14 0.622831 1 C s 10 0.538607 1 C s
24 -0.400258 1 C dxx 51 -0.359503 2 Cl s
98 -0.359537 4 Cl s 11 0.356637 1 C px
Vector 98 Occ=0.000000D+00 E= 3.985131D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.151785 1 C pz 34 -1.105517 2 Cl s
81 1.105637 4 Cl s 73 1.075385 3 H pz
76 -1.053689 3 H pz 28 0.642618 1 C dyz
11 -0.531776 1 C px 22 -0.513300 1 C dyz
71 -0.496537 3 H px 74 0.486517 3 H px
Vector 99 Occ=0.000000D+00 E= 4.484575D+00
MO Center= 1.5D-02, 2.4D-02, 1.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.363693 2 Cl s 82 7.363529 4 Cl s
34 4.706844 2 Cl s 81 4.706699 4 Cl s
14 3.665864 1 C s 113 -3.079196 4 Cl dzz
61 -2.988418 2 Cl dxx 66 -2.984048 2 Cl dzz
108 -2.896510 4 Cl dxx 64 -2.877504 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.570312D+00
MO Center= 1.0D-01, -4.0D-02, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.221567 2 Cl s 82 -8.221762 4 Cl s
34 4.715468 2 Cl s 81 -4.715529 4 Cl s
108 3.105381 4 Cl dxx 111 3.112882 4 Cl dyy
64 -3.086176 2 Cl dyy 66 -3.038757 2 Cl dzz
61 -2.973283 2 Cl dxx 51 -2.870265 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.697136D+00
MO Center= -8.8D-01, 5.9D-01, -5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.576455 2 Cl s 82 2.576617 4 Cl s
10 -1.908666 1 C s 34 1.659106 2 Cl s
81 1.659172 4 Cl s 69 1.180026 3 H s
111 -0.995199 4 Cl dyy 64 -0.968537 2 Cl dyy
108 -0.968847 4 Cl dxx 19 -0.930914 1 C dxy
Vector 102 Occ=0.000000D+00 E= 8.577019D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677357 1 C s 10 6.600254 1 C s
18 -3.213595 1 C dxx 21 -3.208046 1 C dyy
23 -3.218359 1 C dzz 24 -2.501575 1 C dxx
27 -2.503550 1 C dyy 29 -2.509219 1 C dzz
2 -1.857631 1 C s 14 -1.633044 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433675D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.406295 2 Cl s 81 3.406378 4 Cl s
35 3.348658 2 Cl s 82 3.348771 4 Cl s
32 -2.229367 2 Cl s 79 -2.229425 4 Cl s
55 -1.805219 2 Cl dxx 58 -1.804574 2 Cl dyy
60 -1.803783 2 Cl dzz 102 -1.803225 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437018D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.532896 2 Cl s 82 -3.532832 4 Cl s
34 3.394978 2 Cl s 81 -3.394888 4 Cl s
32 -2.231018 2 Cl s 79 2.230960 4 Cl s
55 -1.823805 2 Cl dxx 58 -1.818783 2 Cl dyy
60 -1.820410 2 Cl dzz 107 1.827376 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588943D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.251154 2 Cl py 37 2.227830 2 Cl py
87 2.222710 4 Cl py 84 2.199675 4 Cl py
43 -1.579336 2 Cl py 90 -1.559285 4 Cl py
86 0.976360 4 Cl px 83 0.966269 4 Cl px
39 0.921130 2 Cl px 36 0.911601 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591569D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.323388 4 Cl px 83 2.299771 4 Cl px
89 -1.632728 4 Cl px 39 -1.533985 2 Cl px
41 -1.530220 2 Cl pz 36 -1.518481 2 Cl px
38 -1.514568 2 Cl pz 40 -1.109078 2 Cl py
37 -1.097876 2 Cl py 42 1.078239 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599367D+01
MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.333410 4 Cl py 84 2.311495 4 Cl py
40 -1.947858 2 Cl py 37 -1.929510 2 Cl py
90 -1.651483 4 Cl py 41 1.467096 2 Cl pz
38 1.453334 2 Cl pz 43 1.376978 2 Cl py
44 -1.040221 2 Cl pz 93 0.889392 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610889D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.240734 4 Cl px 83 2.222097 4 Cl px
41 1.935690 2 Cl pz 38 1.919449 2 Cl pz
89 -1.600573 4 Cl px 39 1.394872 2 Cl px
36 1.383433 2 Cl px 44 -1.379788 2 Cl pz
42 -0.999821 2 Cl px 87 -0.976987 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678393D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477912 4 Cl pz 88 2.481903 4 Cl pz
36 -1.932669 2 Cl px 39 -1.935719 2 Cl px
91 -1.888864 4 Cl pz 42 1.473347 2 Cl px
94 1.322980 4 Cl pz 38 1.227152 2 Cl pz
41 1.229148 2 Cl pz 45 -1.028072 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750478D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536553 4 Cl pz 88 2.525643 4 Cl pz
91 -2.009520 4 Cl pz 36 1.854596 2 Cl px
39 1.846529 2 Cl px 38 -1.555178 2 Cl pz
41 -1.548640 2 Cl pz 94 1.556171 4 Cl pz
42 -1.471054 2 Cl px 44 1.229182 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397797D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.712089 1 C s 6 5.342833 1 C s
2 -4.387428 1 C s 29 -2.779320 1 C dzz
24 -2.709708 1 C dxx 27 -2.665521 1 C dyy
18 -2.635553 1 C dxx 23 -2.642340 1 C dzz
21 -2.628357 1 C dyy 1 2.513857 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213417D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398939 2 Cl s 78 1.398983 4 Cl s
32 -1.246629 2 Cl s 79 -1.246669 4 Cl s
30 -1.099760 2 Cl s 77 -1.099795 4 Cl s
34 0.775636 2 Cl s 35 0.772577 2 Cl s
81 0.775660 4 Cl s 82 0.772608 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213693D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399206 2 Cl s 78 -1.399161 4 Cl s
32 -1.247912 2 Cl s 79 1.247872 4 Cl s
30 -1.099842 2 Cl s 77 1.099807 4 Cl s
35 0.806996 2 Cl s 82 -0.806975 4 Cl s
34 0.771430 2 Cl s 81 -0.771405 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027029D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.652879 4 Cl s 77 0.410760 4 Cl s
31 -0.037710 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027029D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.652879 2 Cl s 30 0.410760 2 Cl s
78 0.037711 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065818D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566509 1 C s 2 0.453002 1 C s
10 0.050864 1 C s 6 0.031147 1 C s
Vector 4 Occ=1.000000D+00 E=-9.844879D+00
MO Center= -5.0D-02, 3.7D-02, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.499658 4 Cl s 79 0.404261 4 Cl s
33 -0.360029 2 Cl s 32 -0.291279 2 Cl s
78 -0.265701 4 Cl s 31 0.191445 2 Cl s
77 -0.098952 4 Cl s 30 0.071298 2 Cl s
Vector 5 Occ=1.000000D+00 E=-9.844871D+00
MO Center= 3.3D-01, -1.6D-01, -3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.499626 2 Cl s 32 0.404270 2 Cl s
80 0.359985 4 Cl s 79 0.291292 4 Cl s
31 -0.265703 2 Cl s 78 -0.191447 4 Cl s
30 -0.098952 2 Cl s 77 -0.071298 4 Cl s
Vector 6 Occ=1.000000D+00 E=-7.570332D+00
MO Center= -4.0D-01, 2.2D-01, 1.2D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.204445 4 Cl pz 88 0.326502 4 Cl pz
36 -0.213163 2 Cl px 38 0.154310 2 Cl pz
37 0.103468 2 Cl py 39 -0.057778 2 Cl px
83 0.048598 4 Cl px 91 0.045006 4 Cl pz
41 0.041823 2 Cl pz 40 0.028045 2 Cl py
Vector 7 Occ=1.000000D+00 E=-7.570329D+00
MO Center= 6.8D-01, -3.4D-01, -1.1D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.908547 2 Cl px 38 -0.658143 2 Cl pz
37 -0.440986 2 Cl py 85 0.282586 4 Cl pz
39 0.246294 2 Cl px 41 -0.178414 2 Cl pz
40 -0.119542 2 Cl py 88 0.076615 4 Cl pz
42 0.034012 2 Cl px
Vector 8 Occ=1.000000D+00 E=-7.563063D+00
MO Center= -4.5D-01, 2.4D-01, 1.4D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.060297 4 Cl px 84 -0.631322 4 Cl py
86 0.287287 4 Cl px 87 -0.171057 4 Cl py
38 -0.086877 2 Cl pz 36 -0.047465 2 Cl px
85 -0.042106 4 Cl pz 89 0.038175 4 Cl px
37 0.031658 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.563061D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.031591 2 Cl pz 36 0.564570 2 Cl px
37 -0.376369 2 Cl py 41 0.279511 2 Cl pz
39 0.152969 2 Cl px 40 -0.101977 2 Cl py
83 0.089268 4 Cl px 84 -0.053144 4 Cl py
44 0.037122 2 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.561834D+00
MO Center= -4.1D-01, 2.2D-01, 1.3D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.041909 4 Cl py 83 0.619291 4 Cl px
87 0.282280 4 Cl py 37 -0.224095 2 Cl py
86 0.167781 4 Cl px 36 -0.120257 2 Cl px
40 -0.060715 2 Cl py 90 0.037872 4 Cl py
39 -0.032581 2 Cl px 85 -0.026265 4 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.561831D+00
MO Center= 6.9D-01, -3.4D-01, -1.1D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.066145 2 Cl py 36 0.572161 2 Cl px
40 0.288845 2 Cl py 84 0.218988 4 Cl py
39 0.155013 2 Cl px 83 0.130163 4 Cl px
38 0.075804 2 Cl pz 87 0.059327 4 Cl py
43 0.038706 2 Cl py 86 0.035265 4 Cl px
Vector 12 Occ=1.000000D+00 E=-1.016212D+00
MO Center= -6.4D-02, 3.1D-02, -3.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.405396 2 Cl s 81 0.405428 4 Cl s
6 0.247560 1 C s 33 -0.236666 2 Cl s
80 -0.236684 4 Cl s 35 0.138150 2 Cl s
82 0.138163 4 Cl s 32 -0.122066 2 Cl s
79 -0.122075 4 Cl s 2 -0.093095 1 C s
Vector 13 Occ=1.000000D+00 E=-9.446937D-01
MO Center= 3.5D-02, -2.0D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482431 2 Cl s 81 -0.482404 4 Cl s
33 -0.280524 2 Cl s 80 0.280507 4 Cl s
35 0.180745 2 Cl s 82 -0.180735 4 Cl s
32 -0.144664 2 Cl s 79 0.144656 4 Cl s
9 -0.087394 1 C pz 51 0.080388 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.060686D-01
MO Center= -3.9D-01, 2.6D-01, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.406076 1 C s 34 -0.255590 2 Cl s
81 -0.255591 4 Cl s 68 0.155443 3 H s
35 -0.151901 2 Cl s 82 -0.151901 4 Cl s
33 0.148777 2 Cl s 80 0.148777 4 Cl s
94 -0.136079 4 Cl pz 2 -0.129564 1 C s
Vector 15 Occ=1.000000D+00 E=-5.547994D-01
MO Center= -3.3D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.235725 2 Cl pz 94 -0.212355 4 Cl pz
68 -0.197211 3 H s 7 0.172677 1 C px
38 -0.151498 2 Cl pz 85 0.136288 4 Cl pz
8 -0.134002 1 C py 67 -0.125107 3 H s
3 0.115748 1 C px 9 0.111562 1 C pz
Vector 16 Occ=1.000000D+00 E=-5.232124D-01
MO Center= 3.2D-02, -2.6D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.318641 4 Cl pz 45 0.293947 2 Cl px
9 0.211531 1 C pz 85 0.204595 4 Cl pz
36 -0.187003 2 Cl px 91 -0.151554 4 Cl pz
35 0.139017 2 Cl s 82 -0.139007 4 Cl s
42 0.138053 2 Cl px 97 -0.132240 4 Cl pz
Vector 17 Occ=1.000000D+00 E=-4.546392D-01
MO Center= -6.8D-03, -2.2D-02, 2.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294088 2 Cl py 93 0.268459 4 Cl py
92 0.232688 4 Cl px 45 0.182812 2 Cl px
37 -0.177665 2 Cl py 49 0.161948 2 Cl py
84 -0.162580 4 Cl py 96 0.148588 4 Cl py
83 -0.142990 4 Cl px 43 0.131408 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.029102D-01
MO Center= 1.6D-02, 3.8D-03, 6.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.279844 4 Cl px 45 0.229380 2 Cl px
93 -0.230370 4 Cl py 47 0.223786 2 Cl pz
46 -0.204352 2 Cl py 95 0.182542 4 Cl px
83 -0.172689 4 Cl px 50 0.155952 2 Cl pz
96 -0.149330 4 Cl py 36 -0.143086 2 Cl px
Vector 19 Occ=1.000000D+00 E=-3.977796D-01
MO Center= 1.2D-01, -3.3D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408352 4 Cl py 46 -0.368578 2 Cl py
96 0.261570 4 Cl py 84 -0.248439 4 Cl py
49 -0.236572 2 Cl py 37 0.223514 2 Cl py
90 0.187844 4 Cl py 43 -0.168870 2 Cl py
47 0.146467 2 Cl pz 45 -0.102932 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.907555D-01
MO Center= 8.7D-02, -5.5D-02, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.401899 4 Cl px 47 0.371960 2 Cl pz
95 -0.265946 4 Cl px 50 0.242291 2 Cl pz
83 0.241305 4 Cl px 38 -0.227277 2 Cl pz
89 -0.182699 4 Cl px 44 0.173030 2 Cl pz
45 0.173582 2 Cl px 94 0.122599 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.306489D-02
MO Center= -5.3D-01, -3.0D-03, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.389353 1 C py 16 0.374294 1 C py
11 0.270718 1 C px 8 0.264901 1 C py
10 -0.243252 1 C s 15 0.238440 1 C px
96 -0.188947 4 Cl py 49 -0.187734 2 Cl py
4 0.177043 1 C py 7 0.175267 1 C px
Vector 22 Occ=0.000000D+00 E= 5.975677D-03
MO Center= -1.6D+00, 1.5D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.381220 3 H s 14 -1.484349 1 C s
15 0.867802 1 C px 16 -0.840404 1 C py
17 0.600301 1 C pz 51 -0.536144 2 Cl s
98 -0.536251 4 Cl s 10 -0.351722 1 C s
54 -0.234255 2 Cl pz 97 -0.196680 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.527222D-02
MO Center= 5.0D-01, -1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.331412 1 C s 51 -3.513705 2 Cl s
98 -3.513863 4 Cl s 101 1.753606 4 Cl pz
15 1.741405 1 C px 52 1.239727 2 Cl px
54 -1.142254 2 Cl pz 17 0.954122 1 C pz
16 -0.631883 1 C py 53 -0.520297 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.745225D-02
MO Center= 8.5D-02, 2.7D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.104505 2 Cl s 98 -4.104519 4 Cl s
17 3.004157 1 C pz 101 2.008095 4 Cl pz
52 -1.643007 2 Cl px 15 -1.387088 1 C px
54 0.994044 2 Cl pz 16 0.713372 1 C py
53 0.644617 2 Cl py 35 -0.346292 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.884643D-02
MO Center= 6.1D-02, -4.8D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.161000 1 C s 10 -2.142576 1 C s
70 -2.147835 3 H s 51 -0.941425 2 Cl s
98 -0.941265 4 Cl s 52 0.583800 2 Cl px
53 -0.548560 2 Cl py 101 0.549927 4 Cl pz
97 -0.458377 4 Cl pz 100 -0.450926 4 Cl py
Vector 26 Occ=0.000000D+00 E= 6.504821D-02
MO Center= -3.2D-02, 3.3D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.934326 1 C s 51 -1.127809 2 Cl s
98 -1.127828 4 Cl s 15 0.886063 1 C px
100 0.531765 4 Cl py 52 0.523474 2 Cl px
53 0.474178 2 Cl py 10 -0.460947 1 C s
17 0.425644 1 C pz 99 0.411550 4 Cl px
Vector 27 Occ=0.000000D+00 E= 8.458770D-02
MO Center= -4.1D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.206886 1 C pz 51 1.060825 2 Cl s
98 -1.061133 4 Cl s 52 0.697517 2 Cl px
99 -0.627897 4 Cl px 15 -0.557118 1 C px
101 -0.476027 4 Cl pz 53 -0.416423 2 Cl py
100 0.380636 4 Cl py 95 0.353403 4 Cl px
Vector 28 Occ=0.000000D+00 E= 9.254122D-02
MO Center= -1.9D-02, -6.8D-02, 7.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.374033 1 C s 51 -4.608615 2 Cl s
98 -4.608584 4 Cl s 15 3.011989 1 C px
17 1.680510 1 C pz 54 -1.468810 2 Cl pz
16 -1.220889 1 C py 10 -1.168991 1 C s
99 -1.127426 4 Cl px 101 0.691785 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.850195D-02
MO Center= 1.1D-01, -1.2D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.331598 2 Cl py 100 -1.264936 4 Cl py
99 -0.686266 4 Cl px 52 0.556622 2 Cl px
49 -0.551470 2 Cl py 96 0.522967 4 Cl py
95 0.261866 4 Cl px 48 -0.206445 2 Cl px
51 0.170895 2 Cl s 98 -0.170887 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.070506D-01
MO Center= -2.1D-01, 4.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.504741 2 Cl s 98 3.504862 4 Cl s
14 -2.969058 1 C s 15 -2.668991 1 C px
70 -2.651416 3 H s 10 -1.517858 1 C s
17 -1.200266 1 C pz 53 1.039721 2 Cl py
100 1.014988 4 Cl py 97 -0.685281 4 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.151004D-01
MO Center= -8.0D-01, -5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.196068 1 C s 10 1.384777 1 C s
15 -1.314384 1 C px 53 0.965716 2 Cl py
99 0.968530 4 Cl px 69 -0.955738 3 H s
16 -0.935364 1 C py 97 0.757198 4 Cl pz
54 0.742430 2 Cl pz 70 -0.686498 3 H s
Vector 32 Occ=0.000000D+00 E= 1.174956D-01
MO Center= -3.8D-01, 1.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.989789 1 C pz 51 3.511318 2 Cl s
98 -3.511686 4 Cl s 15 -1.842102 1 C px
99 1.658047 4 Cl px 54 -1.574703 2 Cl pz
16 0.947329 1 C py 52 -0.858161 2 Cl px
100 -0.743302 4 Cl py 97 0.674261 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.442891D-01
MO Center= -1.1D+00, 9.7D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.725461 1 C s 70 -7.862003 3 H s
16 4.200120 1 C py 51 -2.787045 2 Cl s
98 -2.786902 4 Cl s 17 -1.781418 1 C pz
15 -1.697795 1 C px 53 -1.502178 2 Cl py
69 -1.426703 3 H s 101 1.399777 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.471864D-01
MO Center= 4.3D-01, -1.7D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.503395 1 C pz 99 1.236843 4 Cl px
13 -1.116644 1 C pz 54 -0.983317 2 Cl pz
48 0.972934 2 Cl px 97 -0.944903 4 Cl pz
52 -0.855888 2 Cl px 15 -0.694484 1 C px
11 0.515602 1 C px 100 -0.467310 4 Cl py
Vector 35 Occ=0.000000D+00 E= 1.601903D-01
MO Center= -5.6D-02, -5.8D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.621617 1 C s 51 -11.351374 2 Cl s
98 -11.351290 4 Cl s 15 4.002381 1 C px
101 3.844277 4 Cl pz 52 2.904168 2 Cl px
35 2.734037 2 Cl s 82 2.734053 4 Cl s
54 -2.413130 2 Cl pz 17 2.379819 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.922768D-01
MO Center= -3.6D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.756842 2 Cl s 98 -13.757433 4 Cl s
17 8.009933 1 C pz 101 4.293459 4 Cl pz
52 -3.923230 2 Cl px 15 -3.698101 1 C px
35 -3.491722 2 Cl s 82 3.491828 4 Cl s
16 1.901813 1 C py 53 1.546024 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.047053D-01
MO Center= -8.8D-01, 5.7D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.759994 3 H s 16 -3.400053 1 C py
10 -3.120097 1 C s 70 2.388780 3 H s
15 2.169943 1 C px 51 -2.171721 2 Cl s
98 -2.171185 4 Cl s 17 1.809135 1 C pz
11 1.048944 1 C px 12 -0.985275 1 C py
Vector 38 Occ=0.000000D+00 E= 3.812418D-01
MO Center= 3.1D-02, -3.0D-02, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.421899 1 C s 10 3.286308 1 C s
69 -2.292663 3 H s 51 -1.901948 2 Cl s
98 -1.901992 4 Cl s 35 1.868711 2 Cl s
82 1.868829 4 Cl s 6 -1.395628 1 C s
16 1.272513 1 C py 101 1.278272 4 Cl pz
Vector 39 Occ=0.000000D+00 E= 4.010710D-01
MO Center= -7.8D-02, 1.1D-01, -6.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.980416 2 Cl s 82 -1.980295 4 Cl s
97 1.389736 4 Cl pz 101 -1.352381 4 Cl pz
54 -1.225849 2 Cl pz 48 -0.973999 2 Cl px
50 0.947835 2 Cl pz 51 -0.900490 2 Cl s
98 0.900367 4 Cl s 17 0.735526 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.171690D-01
MO Center= -8.7D-02, -1.8D-01, 3.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.506044 1 C s 14 -6.648740 1 C s
6 -3.948790 1 C s 24 -2.207421 1 C dxx
27 -2.112535 1 C dyy 70 2.043319 3 H s
29 -2.016818 1 C dzz 97 1.690608 4 Cl pz
11 1.360696 1 C px 51 1.266929 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.237581D-01
MO Center= 3.3D-02, -8.7D-02, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.638685 2 Cl py 112 -0.593804 4 Cl dyz
62 0.520926 2 Cl dxy 96 -0.500063 4 Cl py
28 0.470730 1 C dyz 53 -0.471210 2 Cl py
99 0.382369 4 Cl px 95 -0.376259 4 Cl px
100 0.334589 4 Cl py 110 -0.321198 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.507554D-01
MO Center= 7.6D-02, -7.8D-02, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.399293 2 Cl s 82 2.399202 4 Cl s
51 -2.333902 2 Cl s 98 -2.333920 4 Cl s
15 1.725658 1 C px 16 -1.734233 1 C py
70 1.577515 3 H s 69 1.554402 3 H s
14 1.384848 1 C s 54 -1.301087 2 Cl pz
Vector 43 Occ=0.000000D+00 E= 4.578200D-01
MO Center= 5.3D-01, 4.3D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.819433 1 C s 51 -1.939245 2 Cl s
98 -1.939245 4 Cl s 10 1.422794 1 C s
48 1.336127 2 Cl px 95 1.296463 4 Cl px
15 1.017754 1 C px 35 0.844907 2 Cl s
82 0.844848 4 Cl s 99 -0.829887 4 Cl px
Vector 44 Occ=0.000000D+00 E= 4.590348D-01
MO Center= 6.4D-03, 8.7D-02, -1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.814090 1 C s 35 -1.697878 2 Cl s
82 -1.697872 4 Cl s 97 1.384256 4 Cl pz
49 -1.055357 2 Cl py 50 -0.850901 2 Cl pz
48 0.687459 2 Cl px 101 -0.686067 4 Cl pz
34 0.575558 2 Cl s 81 0.575565 4 Cl s
Vector 45 Occ=0.000000D+00 E= 4.623821D-01
MO Center= -2.1D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.473190 2 Cl s 98 -2.473634 4 Cl s
50 1.463552 2 Cl pz 13 1.329810 1 C pz
97 1.120441 4 Cl pz 17 1.114619 1 C pz
95 -0.819643 4 Cl px 99 0.742336 4 Cl px
52 -0.721778 2 Cl px 11 -0.614000 1 C px
Vector 46 Occ=0.000000D+00 E= 4.704197D-01
MO Center= -2.5D-01, 5.6D-02, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.389426 1 C s 70 -3.341647 3 H s
69 -2.536158 3 H s 16 1.827614 1 C py
51 -1.359963 2 Cl s 98 -1.359563 4 Cl s
15 -1.063615 1 C px 17 -0.925343 1 C pz
10 -0.829027 1 C s 6 0.636978 1 C s
Vector 47 Occ=0.000000D+00 E= 4.766259D-01
MO Center= 4.8D-01, -2.8D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.783604 1 C pz 48 -1.581584 2 Cl px
97 1.488546 4 Cl pz 49 1.137194 2 Cl py
95 0.964077 4 Cl px 11 -0.823485 1 C px
96 -0.819592 4 Cl py 99 -0.785902 4 Cl px
100 0.664297 4 Cl py 52 0.638399 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.887514D-01
MO Center= 1.2D-01, -1.5D-02, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.109898 2 Cl px 95 -0.958701 4 Cl px
96 -0.878802 4 Cl py 49 0.801056 2 Cl py
99 0.706626 4 Cl px 52 -0.652156 2 Cl px
53 -0.618753 2 Cl py 65 -0.596404 2 Cl dyz
100 0.590694 4 Cl py 109 0.480697 4 Cl dxy
Vector 49 Occ=0.000000D+00 E= 5.122143D-01
MO Center= -2.8D-01, 1.0D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.225275 1 C s 51 -3.825597 2 Cl s
98 -3.825437 4 Cl s 14 3.090535 1 C s
70 2.345549 3 H s 15 2.063789 1 C px
35 1.992612 2 Cl s 82 1.992399 4 Cl s
6 -1.490393 1 C s 16 -1.259215 1 C py
Vector 50 Occ=0.000000D+00 E= 5.335048D-01
MO Center= 6.5D-02, -8.3D-04, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.555366 2 Cl s 98 -5.555712 4 Cl s
35 -3.098118 2 Cl s 82 3.098213 4 Cl s
17 2.434751 1 C pz 101 1.502490 4 Cl pz
13 1.328627 1 C pz 34 1.268427 2 Cl s
81 -1.268469 4 Cl s 52 -1.251614 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.435218D-01
MO Center= -2.3D-01, -7.8D-03, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.716402 1 C s 12 -0.987230 1 C py
16 0.894151 1 C py 70 -0.880253 3 H s
68 0.777828 3 H s 35 0.579973 2 Cl s
82 0.579590 4 Cl s 10 -0.574496 1 C s
64 -0.451638 2 Cl dyy 112 0.401679 4 Cl dyz
Vector 52 Occ=0.000000D+00 E= 5.441541D-01
MO Center= 1.5D-01, -1.3D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.940264 2 Cl py 96 -0.899595 4 Cl py
51 0.875328 2 Cl s 98 -0.875626 4 Cl s
65 0.800933 2 Cl dyz 100 0.519819 4 Cl py
35 -0.487874 2 Cl s 82 0.488337 4 Cl s
52 -0.448395 2 Cl px 46 -0.438550 2 Cl py
Vector 53 Occ=0.000000D+00 E= 5.608119D-01
MO Center= -1.1D+00, 4.8D-01, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.481632 1 C s 14 -7.717715 1 C s
35 -4.278395 2 Cl s 82 -4.278265 4 Cl s
51 4.159218 2 Cl s 98 4.159300 4 Cl s
69 -4.054307 3 H s 6 -2.590929 1 C s
11 -1.813257 1 C px 29 -1.638282 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.923945D-01
MO Center= -8.2D-01, 3.1D-01, -4.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.676614 1 C s 69 -2.186849 3 H s
12 1.922104 1 C py 35 1.913262 2 Cl s
82 1.913269 4 Cl s 10 1.731624 1 C s
51 -1.522851 2 Cl s 98 -1.522776 4 Cl s
52 0.713350 2 Cl px 34 -0.698037 2 Cl s
Vector 55 Occ=0.000000D+00 E= 6.403238D-01
MO Center= -2.0D-01, 2.7D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.871227 1 C s 35 8.605261 2 Cl s
82 8.604741 4 Cl s 10 -6.700509 1 C s
51 -5.618481 2 Cl s 98 -5.618080 4 Cl s
34 -2.880656 2 Cl s 81 -2.880471 4 Cl s
6 2.255098 1 C s 11 -2.245249 1 C px
Vector 56 Occ=0.000000D+00 E= 6.464632D-01
MO Center= -3.1D-02, 1.4D-03, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.185404 2 Cl s 82 -9.186253 4 Cl s
51 -6.638678 2 Cl s 98 6.639264 4 Cl s
17 -3.466039 1 C pz 34 -3.226216 2 Cl s
81 3.226495 4 Cl s 13 2.300948 1 C pz
101 -2.220485 4 Cl pz 61 -1.883411 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.190588D-01
MO Center= -2.2D-01, 1.5D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.545784 2 Cl s 82 -3.545752 4 Cl s
51 -3.005926 2 Cl s 98 3.005936 4 Cl s
17 -2.199080 1 C pz 13 2.017187 1 C pz
52 1.132423 2 Cl px 95 1.129349 4 Cl px
34 -1.032371 2 Cl s 48 -1.027624 2 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924814D-01
MO Center= -3.6D-01, 1.6D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.281567 1 C py 68 -2.115507 3 H s
70 1.573370 3 H s 16 -1.512180 1 C py
14 -1.238853 1 C s 10 1.206814 1 C s
112 0.990880 4 Cl dyz 13 -0.928826 1 C pz
35 0.884055 2 Cl s 82 0.884284 4 Cl s
Vector 59 Occ=0.000000D+00 E= 8.315577D-01
MO Center= -8.3D-02, 1.3D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.997355 2 Cl s 82 1.996857 4 Cl s
14 1.837097 1 C s 6 -1.751763 1 C s
10 1.476658 1 C s 68 1.422180 3 H s
11 1.137993 1 C px 27 -1.118519 1 C dyy
24 -0.952003 1 C dxx 34 -0.903444 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.908763D-01
MO Center= -1.4D-01, 4.3D-02, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.293544 2 Cl s 82 -4.293297 4 Cl s
34 -1.791043 2 Cl s 81 1.790972 4 Cl s
51 -1.534937 2 Cl s 98 1.534890 4 Cl s
111 1.394233 4 Cl dyy 64 -1.283709 2 Cl dyy
108 1.278768 4 Cl dxx 97 1.248905 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.279049D-01
MO Center= -4.3D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.081644 1 C s 35 -4.864510 2 Cl s
82 -4.864448 4 Cl s 11 2.573284 1 C px
14 -2.163117 1 C s 34 1.501964 2 Cl s
81 1.501953 4 Cl s 51 1.401135 2 Cl s
98 1.401097 4 Cl s 97 1.282345 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.608758D-01
MO Center= -6.3D-01, 1.6D-01, -3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.109881 2 Cl s 82 -4.110507 4 Cl s
13 2.082418 1 C pz 34 -1.348980 2 Cl s
81 1.349176 4 Cl s 51 -1.204338 2 Cl s
98 1.204498 4 Cl s 48 -1.095516 2 Cl px
64 -1.057454 2 Cl dyy 97 1.009650 4 Cl pz
Vector 63 Occ=0.000000D+00 E= 1.071767D+00
MO Center= -5.0D-01, 2.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.255055 1 C s 35 -3.823098 2 Cl s
82 -3.823330 4 Cl s 14 -3.455782 1 C s
25 -2.094441 1 C dxy 68 -1.834111 3 H s
6 -1.406756 1 C s 34 1.232088 2 Cl s
81 1.232158 4 Cl s 24 -1.174373 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.167544D+00
MO Center= -4.6D-01, 2.1D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.659418 1 C s 35 -4.654251 2 Cl s
82 -4.653667 4 Cl s 14 -3.881738 1 C s
27 -2.779657 1 C dyy 6 -2.069858 1 C s
11 1.911848 1 C px 51 1.867216 2 Cl s
98 1.867071 4 Cl s 12 -1.299610 1 C py
Vector 65 Occ=0.000000D+00 E= 1.203317D+00
MO Center= -4.9D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.971458 2 Cl s 82 -4.972066 4 Cl s
13 4.130301 1 C pz 11 -1.906833 1 C px
26 1.713296 1 C dxz 97 1.594166 4 Cl pz
48 -1.353588 2 Cl px 34 -1.284029 2 Cl s
81 1.284163 4 Cl s 28 1.060377 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.255348D+00
MO Center= -3.8D-01, 8.4D-02, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.885337 1 C s 26 -2.541004 1 C dxz
68 2.096645 3 H s 35 -2.054441 2 Cl s
82 -2.054051 4 Cl s 24 -2.035012 1 C dxx
27 -1.840885 1 C dyy 6 -1.810079 1 C s
69 -1.528107 3 H s 28 1.385680 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.342749D+00
MO Center= -7.2D-01, 3.2D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.022977 1 C dyz 26 -1.805116 1 C dxz
29 -1.798521 1 C dzz 25 -1.757231 1 C dxy
76 -1.269591 3 H pz 24 1.217198 1 C dxx
63 1.136568 2 Cl dxz 113 1.136162 4 Cl dzz
94 -1.037766 4 Cl pz 13 -0.904825 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.412316D+00
MO Center= -6.5D-01, 1.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.366114 1 C s 68 4.222400 3 H s
6 -4.155621 1 C s 29 -3.599006 1 C dzz
24 -3.362295 1 C dxx 27 -3.277075 1 C dyy
25 2.112493 1 C dxy 75 -1.902224 3 H py
69 1.810517 3 H s 35 1.705537 2 Cl s
Vector 69 Occ=0.000000D+00 E= 1.504166D+00
MO Center= -1.1D+00, 6.7D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.077615 1 C s 68 -2.894531 3 H s
14 -2.767483 1 C s 29 -2.712880 1 C dzz
69 -2.538657 3 H s 24 -1.993013 1 C dxx
27 -1.597889 1 C dyy 11 -1.464833 1 C px
12 1.470499 1 C py 26 1.361606 1 C dxz
Vector 70 Occ=0.000000D+00 E= 1.754884D+00
MO Center= 1.6D-01, -7.5D-02, 9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.441409 2 Cl s 82 -11.441538 4 Cl s
51 -5.088235 2 Cl s 98 5.088362 4 Cl s
61 -3.584654 2 Cl dxx 64 -3.571807 2 Cl dyy
113 3.574242 4 Cl dzz 108 3.543249 4 Cl dxx
111 3.558512 4 Cl dyy 66 -3.519451 2 Cl dzz
Vector 71 Occ=0.000000D+00 E= 1.774632D+00
MO Center= 1.3D-01, -6.2D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.124581 2 Cl s 82 11.124623 4 Cl s
14 7.094796 1 C s 10 -5.479206 1 C s
51 -4.414666 2 Cl s 98 -4.414736 4 Cl s
113 -3.654133 4 Cl dzz 61 -3.550560 2 Cl dxx
66 -3.545603 2 Cl dzz 64 -3.430965 2 Cl dyy
Vector 72 Occ=0.000000D+00 E= 2.258309D+00
MO Center= 6.3D-02, -4.0D-02, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.313455 2 Cl py 93 -1.274181 4 Cl py
43 1.240676 2 Cl py 90 1.202986 4 Cl py
49 0.726089 2 Cl py 96 0.718505 4 Cl py
92 -0.613100 4 Cl px 89 0.584881 4 Cl px
14 -0.546666 1 C s 45 -0.536622 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.270906D+00
MO Center= 1.5D-01, -6.8D-02, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.438017 4 Cl px 89 1.340839 4 Cl px
47 1.087548 2 Cl pz 44 -0.960563 2 Cl pz
95 0.923492 4 Cl px 42 -0.828483 2 Cl px
45 0.817167 2 Cl px 48 -0.633659 2 Cl px
50 -0.622914 2 Cl pz 46 0.603614 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.308758D+00
MO Center= 2.3D-01, -4.2D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.454008 4 Cl py 90 -1.306870 4 Cl py
46 -1.162770 2 Cl py 43 1.082324 2 Cl py
47 0.921849 2 Cl pz 96 -0.828515 4 Cl py
44 -0.772611 2 Cl pz 49 0.691740 2 Cl py
84 0.510395 4 Cl py 50 -0.500404 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.321738D+00
MO Center= 1.4D-01, -4.5D-02, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.248659 4 Cl px 89 -1.131755 4 Cl px
47 1.083797 2 Cl pz 44 -1.027837 2 Cl pz
68 0.885231 3 H s 45 0.792042 2 Cl px
95 -0.696859 4 Cl px 50 -0.669259 2 Cl pz
42 -0.662037 2 Cl px 93 -0.614827 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.365828D+00
MO Center= 1.4D-01, -8.3D-02, 8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258550 4 Cl pz 45 -1.053212 2 Cl px
91 -1.048316 4 Cl pz 42 0.885757 2 Cl px
97 -0.651833 4 Cl pz 46 0.612321 2 Cl py
57 -0.583311 2 Cl dxz 13 0.570259 1 C pz
43 -0.518657 2 Cl py 48 0.514132 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.383104D+00
MO Center= 7.7D-02, -1.3D-02, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.855727 1 C s 68 1.214526 3 H s
103 0.869606 4 Cl dxy 45 0.754395 2 Cl px
94 0.705288 4 Cl pz 56 0.639311 2 Cl dxy
42 -0.628466 2 Cl px 69 -0.595095 3 H s
91 -0.589836 4 Cl pz 109 -0.560092 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.398987D+00
MO Center= 1.9D-01, -1.0D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.923584 2 Cl dyz 103 0.657327 4 Cl dxy
65 -0.625055 2 Cl dyz 105 -0.594124 4 Cl dyy
68 0.536035 3 H s 102 0.528057 4 Cl dxx
109 -0.433208 4 Cl dxy 111 0.424680 4 Cl dyy
57 0.415557 2 Cl dxz 58 -0.399872 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.402550D+00
MO Center= 7.1D-02, -3.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.152732 2 Cl dyz 103 -0.953145 4 Cl dxy
65 -0.732191 2 Cl dyz 109 0.620495 4 Cl dxy
105 0.428919 4 Cl dyy 56 0.401154 2 Cl dxy
93 -0.400943 4 Cl py 102 -0.401471 4 Cl dxx
46 0.395624 2 Cl py 57 0.385264 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.412994D+00
MO Center= 1.0D-01, -6.7D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.810443 2 Cl s 98 -0.810414 4 Cl s
94 -0.802290 4 Cl pz 17 0.702347 1 C pz
103 -0.699981 4 Cl dxy 47 -0.643899 2 Cl pz
57 -0.638786 2 Cl dxz 63 0.561272 2 Cl dxz
91 0.560157 4 Cl pz 56 0.539648 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.461425D+00
MO Center= -8.5D-03, 8.1D-02, -2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447946 1 C s 35 -0.998090 2 Cl s
82 -0.998043 4 Cl s 57 -0.907875 2 Cl dxz
94 -0.873300 4 Cl pz 68 -0.852578 3 H s
70 0.702810 3 H s 103 0.688883 4 Cl dxy
45 -0.677352 2 Cl px 91 0.655497 4 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.494294D+00
MO Center= 1.2D-01, -6.4D-02, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.156397 4 Cl dyz 112 -1.042971 4 Cl dyz
56 -0.884089 2 Cl dxy 62 0.768868 2 Cl dxy
28 -0.721697 1 C dyz 104 0.610243 4 Cl dxz
110 -0.500143 4 Cl dxz 59 0.470905 2 Cl dyz
55 -0.467419 2 Cl dxx 61 0.459182 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.532155D+00
MO Center= 1.1D-01, -3.7D-02, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.039548 4 Cl dyz 112 -0.892180 4 Cl dyz
104 0.871945 4 Cl dxz 110 -0.821086 4 Cl dxz
59 -0.807433 2 Cl dyz 65 0.695378 2 Cl dyz
10 -0.634252 1 C s 12 -0.544304 1 C py
61 -0.536792 2 Cl dxx 55 0.532784 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.547216D+00
MO Center= 8.8D-02, -3.1D-02, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.733207 3 H s 10 1.693238 1 C s
35 -1.646277 2 Cl s 82 -1.646461 4 Cl s
66 0.928684 2 Cl dzz 56 -0.779106 2 Cl dxy
6 -0.714096 1 C s 104 0.713283 4 Cl dxz
108 0.700617 4 Cl dxx 110 -0.693684 4 Cl dxz
Vector 85 Occ=0.000000D+00 E= 2.571229D+00
MO Center= 1.4D-01, -4.1D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.038371 4 Cl dxz 110 -0.868922 4 Cl dxz
60 0.689845 2 Cl dzz 35 -0.678375 2 Cl s
63 0.679726 2 Cl dxz 82 0.678298 4 Cl s
57 -0.661226 2 Cl dxz 106 -0.654482 4 Cl dyz
112 0.618675 4 Cl dyz 64 0.552436 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.737613D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.725195 2 Cl s 82 -4.725352 4 Cl s
13 2.345927 1 C pz 111 1.278340 4 Cl dyy
34 -1.214028 2 Cl s 81 1.214091 4 Cl s
108 1.202477 4 Cl dxx 94 1.160380 4 Cl pz
11 -1.083010 1 C px 64 -1.077235 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.765241D+00
MO Center= -6.3D-01, 3.2D-01, -3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.228007 3 H s 12 -1.592994 1 C py
35 -1.218357 2 Cl s 82 -1.217324 4 Cl s
67 -1.141895 3 H s 70 -1.065838 3 H s
16 0.982026 1 C py 6 -0.905057 1 C s
7 0.904241 1 C px 11 0.905324 1 C px
Vector 88 Occ=0.000000D+00 E= 2.782548D+00
MO Center= -3.9D-01, 1.8D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.797847 1 C s 35 -2.662177 2 Cl s
82 -2.662368 4 Cl s 11 1.496127 1 C px
68 1.254245 3 H s 8 -1.114575 1 C py
14 -1.036788 1 C s 63 0.852086 2 Cl dxz
51 0.789258 2 Cl s 98 0.789298 4 Cl s
Vector 89 Occ=0.000000D+00 E= 3.020979D+00
MO Center= -4.4D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.654669 3 H s 35 2.271287 2 Cl s
82 2.271384 4 Cl s 10 -2.152498 1 C s
94 -1.987752 4 Cl pz 29 -1.930113 1 C dzz
6 -1.563517 1 C s 45 -1.557679 2 Cl px
14 1.150127 1 C s 91 1.019098 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.259441D+00
MO Center= -7.2D-01, 3.7D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.277483 3 H s 10 -2.355735 1 C s
25 1.714048 1 C dxy 14 1.619063 1 C s
35 1.427429 2 Cl s 82 1.427629 4 Cl s
19 -1.160249 1 C dxy 26 -1.036125 1 C dxz
28 1.034164 1 C dyz 7 0.847190 1 C px
Vector 91 Occ=0.000000D+00 E= 3.277803D+00
MO Center= -5.3D-01, 1.7D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.003926 1 C pz 94 1.670198 4 Cl pz
26 1.386980 1 C dxz 45 -1.318812 2 Cl px
13 1.234936 1 C pz 5 -1.147644 1 C pz
29 1.077166 1 C dzz 113 -1.062786 4 Cl dzz
7 -0.925146 1 C px 63 -0.908132 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.330817D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.164697 3 H s 27 -1.215326 1 C dyy
6 -1.156058 1 C s 11 1.123144 1 C px
10 1.057892 1 C s 35 -0.975273 2 Cl s
82 -0.975262 4 Cl s 20 -0.799003 1 C dxz
18 -0.768148 1 C dxx 29 -0.758081 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.357772D+00
MO Center= -6.2D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.487725 1 C dyz 28 -1.165813 1 C dyz
20 0.908916 1 C dxz 35 -0.852657 2 Cl s
82 0.852754 4 Cl s 26 -0.691855 1 C dxz
13 -0.485970 1 C pz 19 -0.451115 1 C dxy
18 -0.438939 1 C dxx 25 0.361052 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.475510D+00
MO Center= -6.4D-01, 2.4D-01, -3.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.386239 3 H s 8 -2.030078 1 C py
6 -1.963961 1 C s 7 1.955440 1 C px
10 1.921124 1 C s 27 -1.545719 1 C dyy
26 -1.474721 1 C dxz 9 1.384994 1 C pz
28 1.330938 1 C dyz 75 -1.292296 3 H py
Vector 95 Occ=0.000000D+00 E= 3.496252D+00
MO Center= -5.4D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.648131 2 Cl s 82 -1.648599 4 Cl s
20 -0.957149 1 C dxz 113 0.910964 4 Cl dzz
34 0.898837 2 Cl s 81 -0.899050 4 Cl s
9 -0.845245 1 C pz 23 -0.776200 1 C dzz
51 -0.777156 2 Cl s 98 0.777341 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.513840D+00
MO Center= -5.2D-01, 1.9D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.521220 1 C s 6 -1.536675 1 C s
35 -1.543099 2 Cl s 82 -1.542701 4 Cl s
113 1.257298 4 Cl dzz 24 -1.239454 1 C dxx
27 -1.137869 1 C dyy 68 1.115412 3 H s
94 -1.021314 4 Cl pz 20 0.911401 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.964860D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.835055 3 H px 72 0.808258 3 H py
74 -0.700546 3 H px 14 0.663768 1 C s
75 -0.658583 3 H py 10 0.439317 1 C s
24 -0.394452 1 C dxx 21 -0.384588 1 C dyy
51 -0.384612 2 Cl s 98 -0.384648 4 Cl s
Vector 98 Occ=0.000000D+00 E= 4.022758D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.145849 2 Cl s 81 1.145975 4 Cl s
13 1.132131 1 C pz 73 1.068827 3 H pz
76 -1.050173 3 H pz 28 0.664934 1 C dyz
22 -0.542807 1 C dyz 11 -0.522703 1 C px
71 -0.493509 3 H px 74 0.484894 3 H px
Vector 99 Occ=0.000000D+00 E= 4.494053D+00
MO Center= 6.3D-02, -9.5D-03, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.491371 2 Cl s 82 7.491141 4 Cl s
34 4.822303 2 Cl s 81 4.822115 4 Cl s
14 3.701245 1 C s 113 -3.106496 4 Cl dzz
61 -3.026794 2 Cl dxx 66 -3.028723 2 Cl dzz
108 -2.949053 4 Cl dxx 64 -2.928689 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.575160D+00
MO Center= 9.9D-02, -3.8D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.195177 2 Cl s 82 -8.195453 4 Cl s
34 4.704461 2 Cl s 81 -4.704576 4 Cl s
108 3.094482 4 Cl dxx 111 3.102236 4 Cl dyy
64 -3.074993 2 Cl dyy 66 -3.028602 2 Cl dzz
61 -2.961222 2 Cl dxx 51 -2.860208 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.759061D+00
MO Center= -9.2D-01, 6.2D-01, -5.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.005432 2 Cl s 82 2.005550 4 Cl s
10 -1.759318 1 C s 34 1.285854 2 Cl s
81 1.285899 4 Cl s 69 1.207022 3 H s
19 -0.984338 1 C dxy 72 0.836667 3 H py
111 -0.769138 4 Cl dyy 22 -0.744970 1 C dyz
Vector 102 Occ=0.000000D+00 E= 8.640704D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.674985 1 C s 10 6.561251 1 C s
18 -3.208154 1 C dxx 21 -3.204100 1 C dyy
23 -3.210514 1 C dzz 24 -2.486982 1 C dxx
27 -2.488379 1 C dyy 29 -2.495064 1 C dzz
2 -1.847734 1 C s 14 -1.638847 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433756D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.407135 2 Cl s 81 3.407216 4 Cl s
35 3.348444 2 Cl s 82 3.348556 4 Cl s
32 -2.229313 2 Cl s 79 -2.229370 4 Cl s
55 -1.805437 2 Cl dxx 58 -1.804936 2 Cl dyy
60 -1.803983 2 Cl dzz 102 -1.803528 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.437116D+01
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.533802 2 Cl s 82 -3.533739 4 Cl s
34 3.395830 2 Cl s 81 -3.395742 4 Cl s
32 -2.230952 2 Cl s 79 2.230895 4 Cl s
55 -1.824129 2 Cl dxx 58 -1.819253 2 Cl dyy
60 -1.820694 2 Cl dzz 107 1.827547 4 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589918D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.256220 2 Cl py 37 2.232823 2 Cl py
87 2.229975 4 Cl py 84 2.206832 4 Cl py
43 -1.582829 2 Cl py 90 -1.564232 4 Cl py
86 0.958932 4 Cl px 83 0.948961 4 Cl px
39 0.908020 2 Cl px 36 0.898541 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.592130D+01
MO Center= 1.4D-01, -6.2D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361603 4 Cl px 83 2.337585 4 Cl px
89 -1.659548 4 Cl px 41 -1.619788 2 Cl pz
38 -1.603296 2 Cl pz 39 -1.525053 2 Cl px
36 -1.509571 2 Cl px 44 1.138484 2 Cl pz
42 1.071382 2 Cl px 40 -0.987435 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599854D+01
MO Center= 1.4D-01, -5.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372589 4 Cl py 84 2.350239 4 Cl py
40 -2.013865 2 Cl py 37 -1.994820 2 Cl py
90 -1.678861 4 Cl py 43 1.423282 2 Cl py
41 1.368121 2 Cl pz 38 1.355345 2 Cl pz
44 -0.970552 2 Cl pz 93 0.903595 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610963D+01
MO Center= 1.4D-01, -6.3D-02, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.248241 4 Cl px 83 2.229503 4 Cl px
41 1.935227 2 Cl pz 38 1.918973 2 Cl pz
89 -1.605754 4 Cl px 39 1.402143 2 Cl px
36 1.390613 2 Cl px 44 -1.379399 2 Cl pz
42 -1.004867 2 Cl px 87 -0.959661 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678081D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477779 4 Cl pz 88 2.481797 4 Cl pz
36 -1.934727 2 Cl px 39 -1.937823 2 Cl px
91 -1.888731 4 Cl pz 42 1.474765 2 Cl px
94 1.322894 4 Cl pz 38 1.226503 2 Cl pz
41 1.228505 2 Cl pz 45 -1.028796 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750188D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536395 4 Cl pz 88 2.525508 4 Cl pz
91 -2.009368 4 Cl pz 36 1.855582 2 Cl px
39 1.847548 2 Cl px 38 -1.555425 2 Cl pz
41 -1.548903 2 Cl pz 94 1.556126 4 Cl pz
42 -1.471704 2 Cl px 44 1.229341 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404300D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729831 1 C s 6 5.358616 1 C s
2 -4.391910 1 C s 29 -2.785103 1 C dzz
24 -2.715577 1 C dxx 27 -2.671642 1 C dyy
18 -2.642589 1 C dxx 23 -2.649535 1 C dzz
21 -2.635155 1 C dyy 1 2.513413 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213433D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.398941 2 Cl s 78 1.398982 4 Cl s
32 -1.246624 2 Cl s 79 -1.246660 4 Cl s
30 -1.099761 2 Cl s 77 -1.099793 4 Cl s
34 0.775629 2 Cl s 35 0.772562 2 Cl s
81 0.775650 4 Cl s 82 0.772591 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213710D+02
MO Center= 1.4D-01, -6.1D-02, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.399204 2 Cl s 78 -1.399164 4 Cl s
32 -1.247903 2 Cl s 79 1.247867 4 Cl s
30 -1.099839 2 Cl s 77 1.099807 4 Cl s
35 0.806996 2 Cl s 82 -0.806978 4 Cl s
34 0.771423 2 Cl s 81 -0.771400 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 0.999 0.999 0.987 0.987 0.948 0.948 0.997
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.997 0.999 1.000 0.997 0.996 0.999 0.972 0.947 0.998 0.947
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.994 0.989 0.998 0.980 0.986 0.994 0.981 1.000 0.982
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 41
overlap 0.959 0.960 0.955 0.844 0.870 0.994 0.995 0.998 0.986 0.984
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 45 46 47 48 49 51
overlap 0.994 0.964 0.890 0.876 0.992 0.950 0.992 0.998 0.988 0.936
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 56 57 58 59 60
overlap 0.996 0.995 0.968 0.968 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.996 1.000 0.769 1.000 0.769 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.858 0.857 0.714 0.999 0.718 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03414429 y = -0.02343879 z = 0.02134578
moments of inertia (a.u.)
------------------
460.645042279439 57.343366503419 181.125852268038
57.343366503419 546.826069133926 -94.141461453442
181.125852268038 -94.141461453442 144.847354389493
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.223569 0.361454 -0.592815 0.007792
1 0 1 0 0.258947 0.119318 0.136200 0.003429
1 0 0 1 -0.164685 0.138239 -0.306322 0.003397
2 2 0 0 -22.804377 -42.504907 -39.455438 59.155968
2 1 1 0 -0.944130 14.400723 14.693389 -30.038242
2 1 0 1 0.393809 43.307681 43.242032 -86.155904
2 0 2 0 -23.249723 -20.307451 -18.795577 15.853305
2 0 1 1 -0.417408 -22.653100 -22.154852 44.390544
2 0 0 2 -22.890747 -118.333611 -115.441135 210.883999
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 110.6 date: Wed Nov 27 18:07:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 110.6
Time prior to 1st pass: 110.6
Total DFT energy = -959.030985621852
One electron energy = -1572.618032873406
Coulomb energy = 549.822708284659
Exchange-Corr. energy = -62.198669967604
Nuclear repulsion energy = 125.963008934499
Numeric. integr. density = 40.999999401786
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.108918 0.358165 -0.601638 0.003466 -0.001951 0.000496
2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 127.2 date: Wed Nov 27 18:08:09 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 127.2
Time prior to 1st pass: 127.2
Total DFT energy = -959.030991875987
One electron energy = -1572.321064112689
Coulomb energy = 549.676299518961
Exchange-Corr. energy = -62.197599772981
Nuclear repulsion energy = 125.811372490722
Numeric. integr. density = 40.999999441125
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.128918 0.358165 -0.601638 -0.002838 0.002523 -0.000378
2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 143.7 date: Wed Nov 27 18:08:26 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 143.8
Time prior to 1st pass: 143.8
Total DFT energy = -959.030989600957
One electron energy = -1572.431623942833
Coulomb energy = 549.731339376051
Exchange-Corr. energy = -62.198753421920
Nuclear repulsion energy = 125.868048387745
Numeric. integr. density = 40.999999496071
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.368165 -0.601638 -0.001973 0.002718 -0.000760
2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 160.4 date: Wed Nov 27 18:08:42 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 160.4
Time prior to 1st pass: 160.4
Total DFT energy = -959.030995303522
One electron energy = -1572.506665263313
Coulomb energy = 549.767284148479
Exchange-Corr. energy = -62.197506775710
Nuclear repulsion energy = 125.905892587022
Numeric. integr. density = 40.999999323444
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.348165 -0.601638 0.002548 -0.002145 0.000890
2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 177.1 date: Wed Nov 27 18:08:59 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 177.1
Time prior to 1st pass: 177.1
Total DFT energy = -959.030984791462
One electron energy = -1572.547591147963
Coulomb energy = 549.787873287427
Exchange-Corr. energy = -62.198242441663
Nuclear repulsion energy = 125.926975510736
Numeric. integr. density = 40.999999388680
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.591638 0.000753 -0.000529 0.003869
2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 193.7 date: Wed Nov 27 18:09:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 193.7
Time prior to 1st pass: 193.7
Total DFT energy = -959.030986652588
One electron energy = -1572.392550956038
Coulomb energy = 549.711631410114
Exchange-Corr. energy = -62.198038600594
Nuclear repulsion energy = 125.847971493929
Numeric. integr. density = 40.999999440961
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.611638 -0.000131 0.001098 -0.003645
2 Cl 1.401690 -0.698492 -2.309990 0.000000 0.000000 0.000000
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 210.3 date: Wed Nov 27 18:09:32 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 210.4
Time prior to 1st pass: 210.4
Total DFT energy = -959.030997182380
One electron energy = -1572.229277974627
Coulomb energy = 549.629532240685
Exchange-Corr. energy = -62.196413647735
Nuclear repulsion energy = 125.765162199296
Numeric. integr. density = 40.999999419208
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.001137 0.000987 0.000656
2 Cl 1.411690 -0.698492 -2.309990 0.001499 -0.000803 -0.000940
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 228.2 date: Wed Nov 27 18:09:50 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 228.3
Time prior to 1st pass: 228.3
Total DFT energy = -959.030995283412
One electron energy = -1572.710295493387
Coulomb energy = 549.869712623014
Exchange-Corr. energy = -62.199862286134
Nuclear repulsion energy = 126.009449873095
Numeric. integr. density = 40.999999411171
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.001775 -0.000443 -0.000513
2 Cl 1.391690 -0.698492 -2.309990 -0.001698 0.000653 0.000936
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 245.9 date: Wed Nov 27 18:10:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 246.0
Time prior to 1st pass: 246.0
Total DFT energy = -959.031003244322
One electron energy = -1572.580348752283
Coulomb energy = 549.804733164178
Exchange-Corr. energy = -62.198904656518
Nuclear repulsion energy = 125.943517000301
Numeric. integr. density = 40.999999397762
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000867 -0.000125 -0.000093
2 Cl 1.401690 -0.688492 -2.309990 -0.000817 0.000324 0.000407
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 263.7 date: Wed Nov 27 18:10:26 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 263.8
Time prior to 1st pass: 263.8
Total DFT energy = -959.031001544893
One electron energy = -1572.358218029167
Coulomb energy = 549.694025248492
Exchange-Corr. energy = -62.197359111816
Nuclear repulsion energy = 125.830550347598
Numeric. integr. density = 40.999999425017
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.000252 0.000686 0.000255
2 Cl 1.401690 -0.708492 -2.309990 0.000641 -0.000494 -0.000432
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 281.4 date: Wed Nov 27 18:10:43 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 281.5
Time prior to 1st pass: 281.5
Total DFT energy = -959.030999477365
One electron energy = -1572.742085794346
Coulomb energy = 549.886171151540
Exchange-Corr. energy = -62.199399729306
Nuclear repulsion energy = 126.024314894747
Numeric. integr. density = 40.999999361414
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.001007 -0.000047 -0.000624
2 Cl 1.401690 -0.698492 -2.299990 -0.001030 0.000338 0.000973
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 299.2 date: Wed Nov 27 18:11:01 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 299.2
Time prior to 1st pass: 299.2
Total DFT energy = -959.030999296006
One electron energy = -1572.197500037243
Coulomb energy = 549.613095248021
Exchange-Corr. energy = -62.196869590143
Nuclear repulsion energy = 125.750275083358
Numeric. integr. density = 40.999999460916
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.000382 0.000601 0.000785
2 Cl 1.401690 -0.698492 -2.319990 0.000842 -0.000498 -0.000994
3 H -2.319439 1.743025 -1.484818 0.000000 0.000000 0.000000
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 316.9 date: Wed Nov 27 18:11:19 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 317.0
Time prior to 1st pass: 317.0
Total DFT energy = -959.030998253848
One electron energy = -1572.503594932549
Coulomb energy = 549.766726493219
Exchange-Corr. energy = -62.199377906867
Nuclear repulsion energy = 125.905248092350
Numeric. integr. density = 40.999999471755
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.001085 0.001663 -0.000719
2 Cl 1.401690 -0.698492 -2.309990 -0.000231 0.000063 -0.000013
3 H -2.309439 1.743025 -1.484818 0.001362 -0.001636 0.000759
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 334.7 date: Wed Nov 27 18:11:37 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 334.7
Time prior to 1st pass: 334.7
Total DFT energy = -959.030995520154
One electron energy = -1572.435690831441
Coulomb energy = 549.732400222260
Exchange-Corr. energy = -62.196889273370
Nuclear repulsion energy = 125.869184362396
Numeric. integr. density = 40.999999360819
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.001693 -0.001079 0.000866
2 Cl 1.401690 -0.698492 -2.309990 0.000056 -0.000227 -0.000013
3 H -2.329439 1.743025 -1.484818 -0.001632 0.001389 -0.000823
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 354.8 date: Wed Nov 27 18:11:57 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 354.9
Time prior to 1st pass: 354.9
Total DFT energy = -959.030996503792
One electron energy = -1572.438025905616
Coulomb energy = 549.733277936566
Exchange-Corr. energy = -62.196789249488
Nuclear repulsion energy = 125.870540714746
Numeric. integr. density = 40.999999336239
Total iterative time = 8.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.001838 -0.001545 0.001130
2 Cl 1.401690 -0.698492 -2.309990 -0.000077 -0.000093 -0.000007
3 H -2.319439 1.753025 -1.484818 -0.001636 0.001677 -0.001020
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 375.8 date: Wed Nov 27 18:12:18 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 375.9
Time prior to 1st pass: 375.9
Total DFT energy = -959.030994284064
One electron energy = -1572.501244531010
Coulomb energy = 549.765835930251
Exchange-Corr. energy = -62.199479581612
Nuclear repulsion energy = 125.903893898307
Numeric. integr. density = 40.999999491401
Total iterative time = 8.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.001261 0.002118 -0.000991
2 Cl 1.401690 -0.698492 -2.309990 -0.000097 -0.000073 -0.000020
3 H -2.319439 1.733025 -1.484818 0.001394 -0.001912 0.000964
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 396.4 date: Wed Nov 27 18:12:38 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 396.5
Time prior to 1st pass: 396.5
Total DFT energy = -959.030998991104
One electron energy = -1572.492791709083
Coulomb energy = 549.761330487521
Exchange-Corr. energy = -62.199024679073
Nuclear repulsion energy = 125.899486909531
Numeric. integr. density = 40.999999458986
Total iterative time = 7.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.000533 0.001263 -0.000911
2 Cl 1.401690 -0.698492 -2.309990 0.000075 -0.000210 0.000022
3 H -2.319439 1.743025 -1.474818 0.000658 -0.001107 0.001122
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 417.1 date: Wed Nov 27 18:12:59 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 417.2
Time prior to 1st pass: 417.2
Total DFT energy = -959.030998181300
One electron energy = -1572.446444398366
Coulomb energy = 549.737768973582
Exchange-Corr. energy = -62.197238177438
Nuclear repulsion energy = 125.874915420923
Numeric. integr. density = 40.999999370180
Total iterative time = 8.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.001138 -0.000695 0.001081
2 Cl 1.401690 -0.698492 -2.309990 -0.000250 0.000044 -0.000048
3 H -2.319439 1.743025 -1.494818 -0.000925 0.000876 -0.001205
4 Cl -0.869882 0.469752 2.609875 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 438.2 date: Wed Nov 27 18:13:20 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 438.3
Time prior to 1st pass: 438.3
Total DFT energy = -959.031004023871
One electron energy = -1572.526696392542
Coulomb energy = 549.778429689035
Exchange-Corr. energy = -62.198044607043
Nuclear repulsion energy = 125.915307286680
Numeric. integr. density = 40.999999378272
Total iterative time = 8.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 -0.000001 0.000424 -0.000154
2 Cl 1.401690 -0.698492 -2.309990 -0.000077 -0.000063 0.000213
3 H -2.319439 1.743025 -1.484818 -0.000100 -0.000156 -0.000158
4 Cl -0.859882 0.469752 2.609875 0.000177 -0.000204 0.000099
atom: 4 xyz: 1(-) wall time: 459.5 date: Wed Nov 27 18:13:41 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 459.6
Time prior to 1st pass: 459.6
Total DFT energy = -959.031002402378
One electron energy = -1572.411815148320
Coulomb energy = 549.720310455756
Exchange-Corr. energy = -62.198217496425
Nuclear repulsion energy = 125.858719786611
Numeric. integr. density = 40.999999451683
Total iterative time = 8.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000612 0.000134 0.000313
2 Cl 1.401690 -0.698492 -2.309990 -0.000097 -0.000102 -0.000238
3 H -2.319439 1.743025 -1.484818 -0.000177 -0.000064 0.000078
4 Cl -0.879882 0.469752 2.609875 -0.000338 0.000031 -0.000153
atom: 4 xyz: 2(+) wall time: 481.6 date: Wed Nov 27 18:14:03 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 481.6
Time prior to 1st pass: 481.6
Total DFT energy = -959.031004794840
One electron energy = -1572.427386484234
Coulomb energy = 549.728368973215
Exchange-Corr. energy = -62.198081932622
Nuclear repulsion energy = 125.866094648801
Numeric. integr. density = 40.999999421134
Total iterative time = 8.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000432 0.000098 0.000010
2 Cl 1.401690 -0.698492 -2.309990 -0.000084 -0.000077 -0.000107
3 H -2.319439 1.743025 -1.484818 -0.000149 -0.000057 0.000096
4 Cl -0.869882 0.479752 2.609875 -0.000199 0.000035 0.000002
atom: 4 xyz: 2(-) wall time: 502.8 date: Wed Nov 27 18:14:25 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 503.0
Time prior to 1st pass: 503.0
Total DFT energy = -959.031003003049
One electron energy = -1572.510988875005
Coulomb energy = 549.770301584433
Exchange-Corr. energy = -62.198179631142
Nuclear repulsion energy = 125.907863918665
Numeric. integr. density = 40.999999406630
Total iterative time = 8.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000180 0.000460 0.000148
2 Cl 1.401690 -0.698492 -2.309990 -0.000090 -0.000089 0.000081
3 H -2.319439 1.743025 -1.484818 -0.000127 -0.000163 -0.000176
4 Cl -0.869882 0.459752 2.609875 0.000037 -0.000208 -0.000053
atom: 4 xyz: 3(+) wall time: 522.6 date: Wed Nov 27 18:14:44 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 522.7
Time prior to 1st pass: 522.7
Total DFT energy = -959.030991524182
One electron energy = -1572.096882849164
Coulomb energy = 549.562909500588
Exchange-Corr. energy = -62.195852402767
Nuclear repulsion energy = 125.698834227161
Numeric. integr. density = 40.999999451399
Total iterative time = 9.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7559 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000000 0.000443 -0.001946
2 Cl 1.401690 -0.698492 -2.309990 0.000095 -0.000193 -0.000337
3 H -2.319439 1.743025 -1.484818 -0.000141 -0.000185 -0.000247
4 Cl -0.869882 0.469752 2.619875 0.000046 -0.000065 0.002531
atom: 4 xyz: 3(-) wall time: 544.9 date: Wed Nov 27 18:15:07 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 545.0
Time prior to 1st pass: 545.0
Total DFT energy = -959.030990655659
One electron energy = -1572.843970921984
Coulomb energy = 549.936964898384
Exchange-Corr. energy = -62.200434176024
Nuclear repulsion energy = 126.076449543966
Numeric. integr. density = 40.999999387220
Total iterative time = 8.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.118918 0.358165 -0.601638 0.000621 0.000118 0.002168
2 Cl 1.401690 -0.698492 -2.309990 -0.000272 0.000028 0.000314
3 H -2.319439 1.743025 -1.484818 -0.000135 -0.000035 0.000170
4 Cl -0.869882 0.469752 2.599875 -0.000214 -0.000111 -0.002652
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.3152 -0.2249 0.0440 -0.1456 0.0559 0.0694 -0.1389 0.1549
2 -0.2249 0.2432 -0.0819 0.0715 -0.0406 -0.0324 0.1371 -0.1832
3 0.0440 -0.0819 0.3757 0.0584 -0.0174 -0.0705 -0.0793 0.1061
4 -0.1456 0.0715 0.0584 0.1599 -0.0729 -0.0937 -0.0143 0.0010
5 0.0559 -0.0406 -0.0174 -0.0729 0.0409 0.0419 0.0145 -0.0010
6 0.0694 -0.0324 -0.0705 -0.0937 0.0419 0.0984 0.0000 0.0007
7 -0.1389 0.1371 -0.0793 -0.0143 0.0145 0.0000 0.1497 -0.1514
8 0.1549 -0.1832 0.1061 0.0010 -0.0010 0.0007 -0.1514 0.1794
9 -0.0836 0.0979 -0.0996 0.0162 -0.0127 0.0035 0.0791 -0.0992
10 -0.0306 0.0145 -0.0234 0.0010 0.0019 0.0226 0.0039 -0.0046
11 0.0126 -0.0181 -0.0069 0.0003 0.0006 -0.0094 -0.0011 0.0053
12 -0.0310 0.0163 -0.2057 0.0184 -0.0111 -0.0326 -0.0003 -0.0075
9 10 11 12
1 -0.0836 -0.0306 0.0126 -0.0310
2 0.0979 0.0145 -0.0181 0.0163
3 -0.0996 -0.0234 -0.0069 -0.2057
4 0.0162 0.0010 0.0003 0.0184
5 -0.0127 0.0019 0.0006 -0.0111
6 0.0035 0.0226 -0.0094 -0.0326
7 0.0791 0.0039 -0.0011 -0.0003
8 -0.0992 -0.0046 0.0053 -0.0075
9 0.1163 -0.0118 0.0136 -0.0209
10 -0.0118 0.0257 -0.0118 0.0128
11 0.0136 -0.0118 0.0122 0.0025
12 -0.0209 0.0128 0.0025 0.2591
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.4029 [ 1.9351]
d_dipole_x/ = -0.2449 [ -1.1764]
d_dipole_x/ = -0.4479 [ -2.1513]
d_dipole_x/ = -0.3859 [ -1.8534]
d_dipole_x/ = 0.1491 [ 0.7161]
d_dipole_x/ = 0.2396 [ 1.1507]
d_dipole_x/ = 0.0865 [ 0.4153]
d_dipole_x/ = 0.0797 [ 0.3828]
d_dipole_x/ = 0.0617 [ 0.2963]
d_dipole_x/ = -0.0688 [ -0.3302]
d_dipole_x/ = 0.0433 [ 0.2078]
d_dipole_x/ = 0.1358 [ 0.6522]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.2895 [ -1.3907]
d_dipole_y/ = 0.0149 [ 0.0716]
d_dipole_y/ = 0.2189 [ 1.0515]
d_dipole_y/ = 0.1879 [ 0.9027]
d_dipole_y/ = -0.0740 [ -0.3556]
d_dipole_y/ = -0.1095 [ -0.5260]
d_dipole_y/ = 0.0669 [ 0.3215]
d_dipole_y/ = 0.1077 [ 0.5172]
d_dipole_y/ = -0.0153 [ -0.0737]
d_dipole_y/ = 0.0315 [ 0.1511]
d_dipole_y/ = -0.0461 [ -0.2217]
d_dipole_y/ = -0.0843 [ -0.4047]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.4365 [ -2.0965]
d_dipole_z/ = 0.2391 [ 1.1482]
d_dipole_z/ = 1.2421 [ 5.9661]
d_dipole_z/ = 0.3976 [ 1.9099]
d_dipole_z/ = -0.1305 [ -0.6267]
d_dipole_z/ = -0.3789 [ -1.8198]
d_dipole_z/ = 0.0634 [ 0.3046]
d_dipole_z/ = -0.0091 [ -0.0437]
d_dipole_z/ = -0.0534 [ -0.2563]
d_dipole_z/ = -0.0451 [ -0.2165]
d_dipole_z/ = -0.0776 [ -0.3728]
d_dipole_z/ = -0.7442 [ -3.5746]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-98961.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -1.1189176D+00 3.5816485D-01 -6.0163785D-01 1.2000000D+01
Cl 2 1.4016901D+00 -6.9849185D-01 -2.3099900D+00 3.4968850D+01
H 3 -2.3194393D+00 1.7430255D+00 -1.4848178D+00 1.0078250D+00
Cl 4 -8.6988205D-01 4.6975153D-01 2.6098748D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.62683D+01
2 -1.87410D+01 2.02630D+01
3 3.66386D+00 -6.82698D+00 3.13094D+01
4 -7.10740D+00 3.49028D+00 2.85130D+00 4.57150D+00
5 2.73088D+00 -1.98006D+00 -8.48446D-01 -2.08376D+00 1.16955D+00
6 3.38931D+00 -1.58074D+00 -3.43962D+00 -2.67924D+00 1.19682D+00 2.81253D+00
7 -3.99531D+01 3.94326D+01 -2.27937D+01 -2.41476D+00 2.44202D+00 2.95600D-03 1.48502D+02
8 4.45508D+01 -5.26668D+01 3.04999D+01 1.74078D-01 -1.68292D-01 1.11144D-01 -1.50216D+02 1.78048D+02
9 -2.40272D+01 2.81450D+01 -2.86317D+01 2.73460D+00 -2.13260D+00 5.88625D-01 7.85098D+01 -9.84134D+01 1.15425D+02
10 -1.49548D+00 7.06508D-01 -1.14059D+00 2.87732D-02 5.50517D-02 6.45045D-01 6.55026D-01 -7.75670D-01 -1.99063D+00 7.36079D-01
11 6.15687D-01 -8.81909D-01 -3.36086D-01 7.62309D-03 1.63180D-02 -2.69542D-01 -1.81133D-01 8.93390D-01 2.28506D+00 -3.37392D-01
12 -1.51373D+00 7.94044D-01 -1.00426D+01 5.25220D-01 -3.16343D-01 -9.31118D-01 -5.49469D-02 -1.26706D+00 -3.51313D+00 3.65953D-01
11 12
----- ----- ----- ----- -----
11 3.48637D-01
12 7.23959D-02 7.41048D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -32.69 -8.15 33.41 39.90 43.75 139.03
1 -0.06040 0.05857 -0.04916 -0.02995 -0.05560 0.08322
2 -0.02417 0.07773 0.04866 0.03305 0.03143 0.21530
3 -0.08716 -0.03731 -0.01100 0.02203 0.06979 -0.01392
4 -0.06153 0.05234 -0.02497 0.00049 -0.12225 -0.02491
5 -0.00453 0.09093 0.01953 0.12583 0.02513 -0.04553
6 -0.10204 -0.05420 0.04293 0.00991 -0.02510 -0.00490
7 -0.07309 0.05140 -0.03723 -0.04050 -0.07941 0.24974
8 -0.03000 0.07900 0.02975 0.04698 0.04160 0.38024
9 -0.07959 -0.02534 -0.05629 0.05804 0.11816 0.02104
10 -0.04056 0.07281 -0.09258 -0.06723 0.06572 -0.02309
11 -0.02299 0.06248 0.12343 -0.07914 0.02516 -0.03190
12 -0.08822 -0.03800 -0.01007 0.02872 0.06109 -0.00100
7 8 9 10 11 12
Frequency 314.27 569.94 776.69 899.97 1257.74 3277.95
1 0.09578 -0.12357 -0.15724 0.09930 -0.03754 0.04986
2 -0.03543 -0.08275 0.10917 -0.05078 0.01931 -0.05415
3 0.05234 -0.03809 -0.09670 -0.21730 0.08139 0.03588
4 0.02703 0.02418 0.05194 -0.04305 -0.00391 -0.00050
5 -0.01617 0.00050 -0.02695 0.01919 0.00590 0.00006
6 -0.10537 -0.01682 -0.02264 0.02686 -0.00565 0.00012
7 0.03454 0.53515 -0.37595 0.10929 0.38581 -0.56819
8 -0.09894 0.59613 -0.10459 -0.05884 -0.19859 0.64552
9 0.04056 0.10477 -0.14661 -0.24334 -0.83554 -0.41576
10 -0.05888 0.00356 0.01262 0.00590 0.00571 -0.00024
11 0.02851 0.01053 -0.00663 -0.00024 -0.00682 -0.00002
12 0.08567 0.02657 0.06055 0.05473 0.00198 -0.00042
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -32.688 || 0.022 0.008 0.018
2 -8.146 || 0.016 0.000 0.001
3 33.409 || 0.010 -0.021 -0.033
4 39.904 || -0.001 0.020 0.048
5 43.753 || -0.038 0.014 0.067
6 139.035 || 0.201 0.161 0.054
7 314.275 || 0.001 -0.088 0.025
8 569.939 || 0.376 0.617 0.024
9 776.686 || -0.572 0.008 -0.254
10 899.975 || 0.828 -0.429 -1.805
11 1257.736 || -0.431 0.221 0.920
12 3277.948 || -0.028 0.146 -0.047
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -32.688 || 0.000038 0.001 0.037 0.017
2 -8.146 || 0.000011 0.000 0.011 0.005
3 33.409 || 0.000071 0.002 0.069 0.032
4 39.904 || 0.000119 0.003 0.116 0.053
5 43.753 || 0.000266 0.006 0.259 0.118
6 139.035 || 0.003006 0.069 2.931 1.335
7 314.275 || 0.000363 0.008 0.354 0.161
8 569.939 || 0.022633 0.522 22.064 10.049
9 776.686 || 0.016973 0.392 16.546 7.536
10 899.975 || 0.178868 4.127 174.369 79.419
11 1257.736 || 0.046865 1.081 45.686 20.808
12 3277.948 || 0.001054 0.024 1.027 0.468
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.9397D-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 2.62777D+01
2 -1.86799D+01 2.01992D+01
3 3.67388D+00 -6.81131D+00 3.12877D+01
4 -7.10033D+00 3.51827D+00 2.86938D+00 4.52361D+00
5 2.74804D+00 -1.95587D+00 -8.58475D-01 -2.10139D+00 1.11913D+00
6 3.43570D+00 -1.59443D+00 -3.41539D+00 -2.68879D+00 1.19425D+00 2.80977D+00
7 -3.98343D+01 3.94228D+01 -2.26641D+01 -2.42009D+00 2.58147D+00 6.75502D-02 1.47587D+02
8 4.47032D+01 -5.29169D+01 3.06190D+01 2.31388D-01 -2.35893D-02 5.78578D-02 -1.51251D+02 1.76982D+02
9 -2.40495D+01 2.82134D+01 -2.86438D+01 2.79975D+00 -2.17857D+00 6.61968D-01 7.80496D+01 -9.84903D+01 1.15683D+02
10 -1.53064D+00 7.31790D-01 -1.17393D+00 4.66144D-02 5.33402D-02 6.64692D-01 6.99646D-01 -7.41300D-01 -1.96177D+00 7.31261D-01
11 6.05567D-01 -8.93309D-01 -3.49538D-01 1.10977D-03 3.06256D-02 -2.70053D-01 1.91196D-03 9.76717D-01 2.37150D+00 -3.56176D-01
12 -1.50507D+00 7.94812D-01 -1.00502D+01 5.32606D-01 -3.21503D-01 -9.21412D-01 -4.11065D-02 -1.27416D+00 -3.52150D+00 3.56042D-01
11 12
----- ----- ----- ----- -----
11 3.26862D-01
12 7.22114D-02 7.40668D+00
center of mass
--------------
x = 0.03414429 y = -0.02343879 z = 0.02134578
moments of inertia (a.u.)
------------------
460.645042279439 57.343366503419 181.125852268038
57.343366503419 546.826069133926 -94.141461453442
181.125852268038 -94.141461453442 144.847354389493
Rotational Constants
--------------------
A= 1.548974 cm-1 ( 2.228578 K)
B= 0.111915 cm-1 ( 0.161016 K)
C= 0.104597 cm-1 ( 0.150489 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 10.096 kcal/mol ( 0.016089 au)
Thermal correction to Energy = 12.346 kcal/mol ( 0.019675 au)
Thermal correction to Enthalpy = 12.939 kcal/mol ( 0.020619 au)
Total Entropy = 65.452 cal/mol-K
- Translational = 39.143 cal/mol-K (mol. weight = 82.9455)
- Rotational = 23.991 cal/mol-K (symmetry # = 1)
- Vibrational = 2.318 cal/mol-K
Cv (constant volume heat capacity) = 10.134 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 4.175 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 -0.08770 0.00280 -0.05160 -0.02233 -0.08516 -0.01303
2 -0.22709 0.00609 0.02077 0.02636 0.03308 0.02095
3 0.00905 -0.11009 -0.03636 0.01017 0.03358 -0.00675
4 -0.00051 0.00019 -0.00967 0.01819 -0.14924 -0.00582
5 0.00169 -0.00078 -0.00453 0.16458 0.00284 -0.00219
6 -0.00381 -0.10970 0.04117 -0.01553 -0.04226 0.01819
7 -0.29776 0.00870 -0.00363 -0.09324 -0.08306 -0.04852
8 -0.43959 0.01194 0.04178 -0.02126 0.06312 -0.04186
9 -0.03861 -0.10894 -0.06863 0.03187 0.07783 -0.05699
10 -0.00391 0.00068 -0.15597 -0.00933 0.00110 0.01150
11 0.00177 0.00028 0.00043 0.00376 -0.00106 0.16574
12 -0.00539 -0.10972 -0.02756 0.00995 0.02808 -0.01369
7 8 9 10 11 12
P.Frequency 312.56 537.98 774.32 900.47 1262.48 3277.81
1 0.10065 -0.12355 -0.16086 0.09974 0.03664 0.04988
2 -0.02410 -0.10516 0.10743 -0.05084 -0.01881 -0.05427
3 0.05220 -0.03260 -0.09824 -0.21755 -0.08050 0.03588
4 0.02597 0.02366 0.05246 -0.04315 0.00420 -0.00049
5 -0.01705 0.00478 -0.02742 0.01926 -0.00609 0.00007
6 -0.10425 -0.01780 -0.02357 0.02690 0.00559 0.00008
7 0.03621 0.52458 -0.35352 0.10740 -0.38714 -0.56804
8 -0.09142 0.56254 -0.08049 -0.05814 0.19855 0.64563
9 0.03977 0.10820 -0.14468 -0.23915 0.83651 -0.41556
10 -0.06155 0.00362 0.01293 0.00583 -0.00562 -0.00025
11 0.02796 0.01510 -0.00713 -0.00014 0.00682 -0.00005
12 0.08520 0.02587 0.06145 0.05465 -0.00208 -0.00042
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.230 0.203 0.060
2 -0.000 || -0.012 -0.000 0.033
3 -0.000 || -0.044 -0.019 0.029
4 0.000 || -0.057 -0.040 0.027
5 0.000 || -0.015 0.032 0.059
6 0.000 || -0.037 -0.064 -0.045
7 312.558 || 0.004 -0.091 0.026
8 537.985 || 0.378 0.597 0.027
9 774.317 || -0.557 0.032 -0.252
10 900.468 || 0.831 -0.430 -1.809
11 1262.476 || 0.425 -0.219 -0.912
12 3277.811 || -0.028 0.146 -0.047
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.004224 0.097 4.118 1.875
2 -0.000 || 0.000054 0.001 0.053 0.024
3 -0.000 || 0.000135 0.003 0.131 0.060
4 0.000 || 0.000241 0.006 0.235 0.107
5 0.000 || 0.000204 0.005 0.199 0.091
6 0.000 || 0.000325 0.008 0.317 0.144
7 312.558 || 0.000389 0.009 0.379 0.173
8 537.985 || 0.021693 0.500 21.147 9.632
9 774.317 || 0.016222 0.374 15.814 7.203
10 900.468 || 0.179756 4.147 175.235 79.813
11 1262.476 || 0.045969 1.061 44.813 20.411
12 3277.811 || 0.001054 0.024 1.028 0.468
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 460.8s wall: 461.5s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 17.000 1.750
3 1.000 1.172
4 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.11891760 0.35816485 -0.60163785 2.096
2 1.40169012 -0.69849185 -2.30999000 1.750
3 -2.31943933 1.74302548 -1.48481775 1.172
4 -0.86988205 0.46975153 2.60987482 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 81, 0 ) 0
2 ( 83, 0 ) 0
3 ( 31, 0 ) 0
4 ( 90, 0 ) 0
number of -cosmo- surface points = 285
molecular surface = 82.572 angstrom**2
molecular volume = 51.309 angstrom**3
G(cav/disp) = 1.273 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 4
No. of electrons : 41
Alpha electrons : 21
Beta electrons : 20
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 113
number of shells: 47
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
Cl 1.00 88 12.0 590
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 270
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=C1Cl2H1 charge=0 mult=2
Time after variat. SCF: 566.9
Time prior to 1st pass: 566.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253860
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -959.0310044654 -1.08D+03 9.44D-08 5.90D-12 569.5
3.62D-08 1.17D-11
d= 0,ls=0.0,diis 2 -959.0310044654 -8.19D-12 2.94D-08 1.19D-11 572.9
1.30D-08 5.89D-12
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252684
Stack Space remaining (MW): 62.26 62258108
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -959.0337605946 -2.76D-03 5.14D-04 2.73D-04 575.6
4.63D-04 2.46D-04
d= 0,ls=0.0,diis 2 -959.0340765359 -3.16D-04 1.58D-04 3.03D-05 579.1
1.12D-04 2.77D-05
d= 0,ls=0.0,diis 3 -959.0340990488 -2.25D-05 5.19D-05 8.87D-06 582.4
3.67D-05 7.98D-06
d= 0,ls=0.0,diis 4 -959.0341040535 -5.00D-06 1.62D-05 8.23D-07 585.4
1.02D-05 9.30D-07
d= 0,ls=0.0,diis 5 -959.0341046332 -5.80D-07 6.64D-06 1.99D-07 589.2
3.76D-06 1.37D-07
Total DFT energy = -959.034104633221
One electron energy = -1572.692064820575
Coulomb energy = 549.818486281522
Exchange-Corr. energy = -62.200055558724
Nuclear repulsion energy = 125.887211566945
COSMO energy = 0.152317897611
Numeric. integr. density = 40.999999435528
Total iterative time = 22.3s
COSMO solvation results
-----------------------
gas phase energy = -959.031004465413
sol phase energy = -959.034104633221
(electrostatic) solvation energy = 0.003100167808 ( 1.95 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027068D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653967 2 Cl s 30 0.411435 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027067D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653967 4 Cl s 77 0.411435 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066485D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566536 1 C s 2 0.453585 1 C s
10 0.048200 1 C s 6 0.029123 1 C s
Vector 4 Occ=1.000000D+00 E=-9.848125D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.614915 2 Cl s 32 0.497663 2 Cl s
31 -0.327041 2 Cl s 30 -0.121796 2 Cl s
80 -0.032863 4 Cl s 79 -0.026568 4 Cl s
Vector 5 Occ=1.000000D+00 E=-9.848069D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.614911 4 Cl s 79 0.497665 4 Cl s
78 -0.327041 4 Cl s 77 -0.121796 4 Cl s
33 0.032812 2 Cl s 32 0.026584 2 Cl s
Vector 6 Occ=1.000000D+00 E=-7.572743D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.016421 2 Cl px 38 -0.652417 2 Cl pz
39 0.275525 2 Cl px 37 -0.272081 2 Cl py
41 -0.176855 2 Cl pz 40 -0.073757 2 Cl py
42 0.037908 2 Cl px
Vector 7 Occ=1.000000D+00 E=-7.572686D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.216425 4 Cl pz 88 0.329743 4 Cl pz
84 0.171732 4 Cl py 83 0.153658 4 Cl px
87 0.046550 4 Cl py 91 0.045520 4 Cl pz
86 0.041650 4 Cl px
Vector 8 Occ=1.000000D+00 E=-7.568276D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.122347 2 Cl py 36 0.461569 2 Cl px
40 0.304138 2 Cl py 38 0.250422 2 Cl pz
39 0.125075 2 Cl px 41 0.067861 2 Cl pz
43 0.040465 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.568219D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.008660 4 Cl py 83 0.682575 4 Cl px
87 0.273329 4 Cl py 85 -0.228296 4 Cl pz
86 0.184966 4 Cl px 88 -0.061867 4 Cl pz
90 0.036274 4 Cl py
Vector 10 Occ=1.000000D+00 E=-7.566271D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.022848 2 Cl pz 36 0.536377 2 Cl px
37 -0.448824 2 Cl py 41 0.277143 2 Cl pz
39 0.145331 2 Cl px 40 -0.121609 2 Cl py
44 0.036802 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.566214D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.022670 4 Cl px 84 -0.698983 4 Cl py
86 0.277094 4 Cl px 87 -0.189391 4 Cl py
89 0.036810 4 Cl px 85 -0.030522 4 Cl pz
90 -0.025139 4 Cl py
Vector 12 Occ=1.000000D+00 E=-1.033683D+00
MO Center= -9.4D-02, 3.1D-02, -5.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.392727 2 Cl s 81 0.392256 4 Cl s
6 0.288008 1 C s 33 -0.229101 2 Cl s
80 -0.228819 4 Cl s 35 0.129189 2 Cl s
82 0.129013 4 Cl s 32 -0.118191 2 Cl s
79 -0.118042 4 Cl s 2 -0.103546 1 C s
Vector 13 Occ=1.000000D+00 E=-9.544013D-01
MO Center= 3.2D-02, -2.3D-02, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480486 2 Cl s 81 -0.480835 4 Cl s
33 -0.279381 2 Cl s 80 0.279593 4 Cl s
35 0.178562 2 Cl s 82 -0.178793 4 Cl s
32 -0.144180 2 Cl s 79 0.144285 4 Cl s
9 -0.095516 1 C pz 51 0.084652 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.337179D-01
MO Center= -3.5D-01, 2.1D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.419479 1 C s 34 -0.272777 2 Cl s
81 -0.272866 4 Cl s 10 0.183157 1 C s
35 -0.177112 2 Cl s 82 -0.177199 4 Cl s
33 0.161881 2 Cl s 80 0.161939 4 Cl s
2 -0.135651 1 C s 94 -0.128080 4 Cl pz
Vector 15 Occ=1.000000D+00 E=-5.675366D-01
MO Center= -3.6D-01, 2.2D-01, -2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.222246 2 Cl pz 94 -0.195935 4 Cl pz
68 -0.187746 3 H s 7 0.172665 1 C px
8 -0.168878 1 C py 38 -0.143588 2 Cl pz
67 -0.125989 3 H s 85 0.126213 4 Cl pz
9 0.119421 1 C pz 93 -0.115908 4 Cl py
Vector 16 Occ=1.000000D+00 E=-5.380020D-01
MO Center= 1.4D-02, -1.1D-02, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.308556 4 Cl pz 45 0.290298 2 Cl px
9 0.229396 1 C pz 85 0.199574 4 Cl pz
36 -0.185875 2 Cl px 82 -0.149514 4 Cl s
35 0.148674 2 Cl s 91 -0.147473 4 Cl pz
5 0.138024 1 C pz 42 0.137132 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.976554D-01
MO Center= -1.5D-01, -5.0D-03, -7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.267400 2 Cl py 93 0.229978 4 Cl py
92 0.200641 4 Cl px 8 0.187633 1 C py
37 -0.163770 2 Cl py 7 0.156925 1 C px
84 -0.140962 4 Cl py 49 0.131613 2 Cl py
45 0.128739 2 Cl px 12 0.127967 1 C py
Vector 18 Occ=1.000000D+00 E=-4.195453D-01
MO Center= 1.2D-01, -5.7D-02, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.385021 2 Cl py 93 -0.382181 4 Cl py
49 0.237551 2 Cl py 96 -0.237805 4 Cl py
37 -0.234348 2 Cl py 84 0.232622 4 Cl py
43 0.178205 2 Cl py 90 -0.176947 4 Cl py
92 -0.154126 4 Cl px 45 0.148487 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.076924D-01
MO Center= 2.7D-02, -2.9D-03, 1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.293583 4 Cl px 45 0.241413 2 Cl px
47 0.229609 2 Cl pz 93 -0.214380 4 Cl py
95 0.192152 4 Cl px 46 -0.186325 2 Cl py
83 -0.180415 4 Cl px 50 0.164269 2 Cl pz
36 -0.149772 2 Cl px 38 -0.139632 2 Cl pz
Vector 20 Occ=1.000000D+00 E=-3.972769D-01
MO Center= 8.9D-02, -4.2D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.398145 2 Cl pz 92 -0.373631 4 Cl px
50 0.258084 2 Cl pz 95 -0.249527 4 Cl px
38 -0.243784 2 Cl pz 83 0.224099 4 Cl px
44 0.185563 2 Cl pz 89 -0.170058 4 Cl px
93 0.155378 4 Cl py 45 0.133205 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.806955D-01
MO Center= -3.2D-01, 1.7D-02, -1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.345511 1 C py 8 0.305745 1 C py
93 -0.240584 4 Cl py 46 -0.227890 2 Cl py
11 0.223279 1 C px 96 -0.210612 4 Cl py
49 -0.205260 2 Cl py 4 0.201210 1 C py
7 0.198082 1 C px 45 -0.176787 2 Cl px
Vector 22 Occ=0.000000D+00 E= 6.479063D-03
MO Center= -1.6D+00, 1.4D+00, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.684606 3 H s 16 -1.148249 1 C py
15 1.089713 1 C px 51 -0.952658 2 Cl s
98 -0.949870 4 Cl s 14 -0.933388 1 C s
17 0.774477 1 C pz 10 -0.507434 1 C s
54 -0.357039 2 Cl pz 101 0.341379 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.034144D-02
MO Center= 3.6D-01, -1.7D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.295048 1 C s 51 -3.603913 2 Cl s
98 -3.547066 4 Cl s 15 1.734886 1 C px
101 1.670324 4 Cl pz 52 1.177799 2 Cl px
54 -1.125020 2 Cl pz 17 0.928582 1 C pz
16 -0.637361 1 C py 53 -0.525495 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.578220D-02
MO Center= 9.9D-02, -5.0D-02, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -4.251219 4 Cl s 51 4.193592 2 Cl s
17 3.077061 1 C pz 101 2.060943 4 Cl pz
52 -1.670817 2 Cl px 15 -1.401763 1 C px
54 0.974392 2 Cl pz 16 0.721793 1 C py
53 0.696532 2 Cl py 35 -0.444531 2 Cl s
Vector 25 Occ=0.000000D+00 E= 5.282078D-02
MO Center= 7.6D-02, -4.5D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.477367 1 C s 10 -2.444217 1 C s
70 -1.950688 3 H s 51 -1.274622 2 Cl s
98 -1.272238 4 Cl s 101 0.754857 4 Cl pz
52 0.718350 2 Cl px 53 -0.554112 2 Cl py
97 -0.528951 4 Cl pz 48 -0.466154 2 Cl px
Vector 26 Occ=0.000000D+00 E= 6.268331D-02
MO Center= -3.7D-02, 3.5D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.539269 1 C s 51 -1.204049 2 Cl s
98 -1.188624 4 Cl s 15 0.772232 1 C px
52 0.631177 2 Cl px 100 0.459560 4 Cl py
99 0.414130 4 Cl px 101 0.373592 4 Cl pz
53 0.350139 2 Cl py 48 -0.323181 2 Cl px
Vector 27 Occ=0.000000D+00 E= 8.419973D-02
MO Center= -4.6D-01, 1.6D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.051229 1 C pz 51 1.034245 2 Cl s
98 -1.010539 4 Cl s 99 -0.760252 4 Cl px
52 0.661246 2 Cl px 54 0.515623 2 Cl pz
15 -0.497952 1 C px 95 0.362336 4 Cl px
50 -0.323785 2 Cl pz 100 0.321468 4 Cl py
Vector 28 Occ=0.000000D+00 E= 9.175404D-02
MO Center= -1.9D-02, -5.3D-02, 8.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.318432 1 C s 51 -5.056491 2 Cl s
98 -5.068845 4 Cl s 15 3.587774 1 C px
17 1.988472 1 C pz 54 -1.570336 2 Cl pz
10 -1.518835 1 C s 16 -1.376085 1 C py
99 -1.233126 4 Cl px 101 0.793805 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.582695D-02
MO Center= 1.3D-01, -9.3D-02, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.342696 2 Cl py 100 -1.331067 4 Cl py
49 -0.567485 2 Cl py 52 0.564735 2 Cl px
99 -0.566600 4 Cl px 96 0.553560 4 Cl py
95 0.223801 4 Cl px 48 -0.201427 2 Cl px
51 -0.118069 2 Cl s 98 0.099600 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.015858D-01
MO Center= -1.5D-01, 5.1D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.402944 2 Cl s 98 2.383192 4 Cl s
70 -2.366339 3 H s 15 -2.042622 1 C px
10 -1.637653 1 C s 14 -1.292845 1 C s
100 1.158476 4 Cl py 53 1.034491 2 Cl py
17 -0.794641 1 C pz 50 0.688253 2 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.101243D-01
MO Center= -6.6D-01, -6.9D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.985127 1 C py 14 1.890461 1 C s
51 -1.392113 2 Cl s 98 -1.319352 4 Cl s
53 1.184699 2 Cl py 100 0.975721 4 Cl py
99 0.834202 4 Cl px 10 0.668705 1 C s
97 0.666129 4 Cl pz 50 -0.586954 2 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.138776D-01
MO Center= -5.2D-01, 1.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.337842 1 C pz 98 -3.065587 4 Cl s
51 3.015821 2 Cl s 15 -1.535985 1 C px
54 -1.257033 2 Cl pz 99 1.163897 4 Cl px
97 0.891654 4 Cl pz 16 0.769644 1 C py
48 -0.637839 2 Cl px 13 0.616813 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.371229D-01
MO Center= 5.4D-01, -1.9D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.028410 1 C pz 51 1.950054 2 Cl s
98 -1.909584 4 Cl s 99 1.756039 4 Cl px
15 -1.411118 1 C px 52 -1.368799 2 Cl px
54 -1.265396 2 Cl pz 13 -0.937690 1 C pz
48 0.837008 2 Cl px 16 0.729495 1 C py
Vector 34 Occ=0.000000D+00 E= 1.464986D-01
MO Center= -1.0D+00, 8.0D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.173115 3 H s 51 -5.533932 2 Cl s
98 -5.537525 4 Cl s 16 -4.475655 1 C py
15 4.195347 1 C px 17 3.005931 1 C pz
35 1.692640 2 Cl s 82 1.694162 4 Cl s
101 1.613451 4 Cl pz 54 -1.568152 2 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.558071D-01
MO Center= -2.0D-01, 1.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.090729 1 C s 51 -10.379087 2 Cl s
98 -10.368325 4 Cl s 70 -4.053126 3 H s
101 3.758967 4 Cl pz 52 2.856219 2 Cl px
35 2.259688 2 Cl s 82 2.256730 4 Cl s
54 -1.834105 2 Cl pz 15 1.708285 1 C px
Vector 36 Occ=0.000000D+00 E= 1.895439D-01
MO Center= -3.4D-01, 1.1D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.661484 2 Cl s 98 -13.667663 4 Cl s
17 7.862724 1 C pz 101 4.254036 4 Cl pz
52 -3.840094 2 Cl px 15 -3.631451 1 C px
35 -3.365992 2 Cl s 82 3.367131 4 Cl s
16 1.868642 1 C py 53 1.546536 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.036983D-01
MO Center= -9.3D-01, 6.3D-01, -5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.557615 3 H s 10 -2.940681 1 C s
16 -2.953565 1 C py 70 2.029509 3 H s
15 1.983998 1 C px 98 -1.988748 4 Cl s
51 -1.978273 2 Cl s 17 1.621591 1 C pz
12 -1.013728 1 C py 11 0.970072 1 C px
Vector 38 Occ=0.000000D+00 E= 3.773941D-01
MO Center= 2.7D-02, -9.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.802995 1 C s 14 3.673844 1 C s
69 -2.007901 3 H s 51 -1.871215 2 Cl s
98 -1.869529 4 Cl s 35 1.812095 2 Cl s
82 1.804857 4 Cl s 6 -1.579439 1 C s
101 1.217316 4 Cl pz 52 1.084264 2 Cl px
Vector 39 Occ=0.000000D+00 E= 3.990987D-01
MO Center= -6.5D-02, 1.6D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.846616 2 Cl s 82 -1.838087 4 Cl s
101 -1.230278 4 Cl pz 97 1.204579 4 Cl pz
54 -1.130192 2 Cl pz 48 -0.904945 2 Cl px
51 -0.894758 2 Cl s 98 0.894446 4 Cl s
50 0.848451 2 Cl pz 52 0.707013 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.099769D-01
MO Center= -2.4D-02, -1.3D-01, 8.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.722422 2 Cl s 82 -0.694958 4 Cl s
49 0.637068 2 Cl py 54 -0.578154 2 Cl pz
97 0.572445 4 Cl pz 101 -0.554588 4 Cl pz
112 -0.515992 4 Cl dyz 53 -0.491646 2 Cl py
62 0.475249 2 Cl dxy 50 0.472171 2 Cl pz
Vector 41 Occ=0.000000D+00 E= 4.125633D-01
MO Center= -1.5D-01, -1.8D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.434586 1 C s 14 -6.876835 1 C s
6 -3.638367 1 C s 24 -2.065873 1 C dxx
70 1.919143 3 H s 27 -1.885336 1 C dyy
29 -1.872332 1 C dzz 98 1.541797 4 Cl s
51 1.509650 2 Cl s 97 1.479054 4 Cl pz
Vector 42 Occ=0.000000D+00 E= 4.454817D-01
MO Center= 5.5D-02, -2.1D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.017002 2 Cl s 82 2.017289 4 Cl s
51 -1.956151 2 Cl s 98 -1.963023 4 Cl s
16 -1.817444 1 C py 69 1.672037 3 H s
15 1.568590 1 C px 70 1.554196 3 H s
96 -1.272033 4 Cl py 100 1.174849 4 Cl py
Vector 43 Occ=0.000000D+00 E= 4.518227D-01
MO Center= 5.4D-01, 9.2D-02, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -2.062957 2 Cl s 98 -2.064490 4 Cl s
14 1.933618 1 C s 35 1.606297 2 Cl s
82 1.608685 4 Cl s 10 1.398843 1 C s
95 1.373047 4 Cl px 15 1.268105 1 C px
48 1.045378 2 Cl px 54 -0.922245 2 Cl pz
Vector 44 Occ=0.000000D+00 E= 4.536171D-01
MO Center= -5.1D-03, -4.3D-02, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.159912 1 C s 82 -1.583027 4 Cl s
35 -1.563148 2 Cl s 97 1.514251 4 Cl pz
14 -1.411061 1 C s 70 1.218627 3 H s
48 0.967564 2 Cl px 50 -0.941938 2 Cl pz
15 0.841867 1 C px 49 -0.814583 2 Cl py
Vector 45 Occ=0.000000D+00 E= 4.595086D-01
MO Center= -2.0D-01, 1.3D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.253349 2 Cl s 98 -2.163441 4 Cl s
50 1.438544 2 Cl pz 13 1.300725 1 C pz
97 1.148747 4 Cl pz 17 1.030932 1 C pz
95 -0.809673 4 Cl px 99 0.723137 4 Cl px
52 -0.646574 2 Cl px 11 -0.592365 1 C px
Vector 46 Occ=0.000000D+00 E= 4.621804D-01
MO Center= -1.0D-01, 1.2D-01, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.977535 1 C s 70 -3.151433 3 H s
69 -2.756633 3 H s 98 -1.930667 4 Cl s
16 1.875989 1 C py 51 -1.850587 2 Cl s
48 0.866505 2 Cl px 97 0.862464 4 Cl pz
17 -0.758506 1 C pz 15 -0.737801 1 C px
Vector 47 Occ=0.000000D+00 E= 4.725037D-01
MO Center= 4.7D-01, -2.7D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.707978 1 C pz 48 -1.541213 2 Cl px
97 1.485099 4 Cl pz 49 1.169289 2 Cl py
95 0.944650 4 Cl px 96 -0.867784 4 Cl py
11 -0.784071 1 C px 99 -0.763390 4 Cl px
100 0.689972 4 Cl py 52 0.653576 2 Cl px
Vector 48 Occ=0.000000D+00 E= 4.810300D-01
MO Center= 1.5D-01, -1.3D-02, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.209810 2 Cl px 95 -1.028036 4 Cl px
96 -0.864750 4 Cl py 49 0.770805 2 Cl py
99 0.766893 4 Cl px 52 -0.708574 2 Cl px
53 -0.598038 2 Cl py 65 -0.588507 2 Cl dyz
13 -0.568407 1 C pz 100 0.569336 4 Cl py
Vector 49 Occ=0.000000D+00 E= 5.068178D-01
MO Center= -3.5D-01, 6.5D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.123497 1 C s 51 -3.699020 2 Cl s
98 -3.697058 4 Cl s 14 3.075261 1 C s
70 2.140922 3 H s 15 2.032954 1 C px
35 1.994546 2 Cl s 82 1.987857 4 Cl s
6 -1.557834 1 C s 17 1.171524 1 C pz
Vector 50 Occ=0.000000D+00 E= 5.131370D-01
MO Center= -2.3D-01, -3.8D-02, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.248757 1 C py 51 1.090001 2 Cl s
98 1.081674 4 Cl s 70 -0.832696 3 H s
12 -0.808972 1 C py 11 -0.605576 1 C px
14 -0.592060 1 C s 68 0.539619 3 H s
69 -0.540314 3 H s 61 0.475779 2 Cl dxx
Vector 51 Occ=0.000000D+00 E= 5.284031D-01
MO Center= 7.2D-02, 4.0D-02, 2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.578874 2 Cl s 98 -5.579182 4 Cl s
35 -2.997671 2 Cl s 82 2.990000 4 Cl s
17 2.456879 1 C pz 101 1.480864 4 Cl pz
13 1.384545 1 C pz 34 1.242435 2 Cl s
81 -1.240421 4 Cl s 52 -1.233111 2 Cl px
Vector 52 Occ=0.000000D+00 E= 5.335484D-01
MO Center= 1.4D-01, -1.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.437129 2 Cl s 98 -1.434905 4 Cl s
49 0.971365 2 Cl py 96 -0.891802 4 Cl py
65 0.789061 2 Cl dyz 35 -0.777639 2 Cl s
82 0.772161 4 Cl s 17 0.641238 1 C pz
52 -0.551694 2 Cl px 100 0.517098 4 Cl py
Vector 53 Occ=0.000000D+00 E= 5.617554D-01
MO Center= -1.1D+00, 4.3D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.924781 1 C s 14 -7.269629 1 C s
35 -3.990706 2 Cl s 82 -3.990692 4 Cl s
69 -3.824163 3 H s 51 3.802804 2 Cl s
98 3.806707 4 Cl s 6 -2.412603 1 C s
11 -1.818024 1 C px 29 -1.507447 1 C dzz
Vector 54 Occ=0.000000D+00 E= 5.767579D-01
MO Center= -8.0D-01, 5.0D-01, -4.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.611789 1 C s 69 -2.719175 3 H s
12 1.818128 1 C py 14 1.328154 1 C s
35 0.903581 2 Cl s 82 0.903172 4 Cl s
6 -0.798706 1 C s 51 -0.723944 2 Cl s
98 -0.723917 4 Cl s 15 -0.605523 1 C px
Vector 55 Occ=0.000000D+00 E= 6.324705D-01
MO Center= -2.0D-01, 1.9D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.843987 1 C s 35 8.749521 2 Cl s
82 8.767139 4 Cl s 10 -6.591159 1 C s
51 -5.711668 2 Cl s 98 -5.725429 4 Cl s
34 -2.953717 2 Cl s 81 -2.959901 4 Cl s
6 2.230307 1 C s 11 -2.113763 1 C px
Vector 56 Occ=0.000000D+00 E= 6.420830D-01
MO Center= -3.2D-03, -6.3D-03, -8.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.968456 2 Cl s 82 -8.954903 4 Cl s
51 -6.556709 2 Cl s 98 6.549100 4 Cl s
17 -3.373491 1 C pz 34 -3.155010 2 Cl s
81 3.150407 4 Cl s 101 -2.195767 4 Cl pz
13 2.167007 1 C pz 61 -1.879454 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.198758D-01
MO Center= -2.5D-01, 1.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.915220 2 Cl s 82 -3.915903 4 Cl s
51 -3.239771 2 Cl s 98 3.240257 4 Cl s
17 -2.313210 1 C pz 13 2.144487 1 C pz
52 1.194630 2 Cl px 34 -1.162474 2 Cl s
81 1.162852 4 Cl s 95 1.120090 4 Cl px
Vector 58 Occ=0.000000D+00 E= 7.924970D-01
MO Center= -3.5D-01, 1.6D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.244639 1 C py 68 -1.975474 3 H s
70 1.497508 3 H s 10 1.478181 1 C s
16 -1.434177 1 C py 14 -1.113600 1 C s
35 1.033793 2 Cl s 82 1.032199 4 Cl s
112 0.974966 4 Cl dyz 13 -0.867144 1 C pz
Vector 59 Occ=0.000000D+00 E= 8.260217D-01
MO Center= -6.3D-02, -7.5D-03, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.016361 2 Cl s 82 2.002530 4 Cl s
14 1.899988 1 C s 6 -1.675203 1 C s
68 1.497105 3 H s 10 1.271721 1 C s
11 1.128564 1 C px 27 -1.080678 1 C dyy
34 -0.926155 2 Cl s 24 -0.919484 1 C dxx
Vector 60 Occ=0.000000D+00 E= 8.839360D-01
MO Center= -1.1D-01, 3.2D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.587959 2 Cl s 82 -4.583476 4 Cl s
34 -1.894402 2 Cl s 81 1.893585 4 Cl s
51 -1.645907 2 Cl s 98 1.645239 4 Cl s
111 1.444919 4 Cl dyy 64 -1.332692 2 Cl dyy
97 1.326608 4 Cl pz 108 1.325448 4 Cl dxx
Vector 61 Occ=0.000000D+00 E= 9.355514D-01
MO Center= -4.2D-01, 4.7D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.997441 1 C s 35 -4.710602 2 Cl s
82 -4.730926 4 Cl s 11 2.696243 1 C px
14 -2.094953 1 C s 81 1.435267 4 Cl s
34 1.428090 2 Cl s 98 1.382028 4 Cl s
51 1.374570 2 Cl s 13 1.299110 1 C pz
Vector 62 Occ=0.000000D+00 E= 9.552903D-01
MO Center= -6.2D-01, 1.6D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.741519 2 Cl s 82 -3.729213 4 Cl s
13 1.900645 1 C pz 34 -1.231202 2 Cl s
81 1.227581 4 Cl s 51 -1.136216 2 Cl s
98 1.132501 4 Cl s 28 -1.008708 1 C dyz
48 -1.010605 2 Cl px 64 -0.997437 2 Cl dyy
Vector 63 Occ=0.000000D+00 E= 1.065025D+00
MO Center= -4.9D-01, 1.9D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.736953 1 C s 35 -4.166367 2 Cl s
82 -4.167938 4 Cl s 14 -3.646619 1 C s
25 -2.134332 1 C dxy 68 -1.998587 3 H s
6 -1.437546 1 C s 34 1.340848 2 Cl s
81 1.341435 4 Cl s 97 1.169349 4 Cl pz
Vector 64 Occ=0.000000D+00 E= 1.163095D+00
MO Center= -5.0D-01, 2.3D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.994787 1 C s 35 -4.676911 2 Cl s
82 -4.664766 4 Cl s 14 -3.861763 1 C s
27 -2.885242 1 C dyy 6 -2.200055 1 C s
11 1.893671 1 C px 51 1.866562 2 Cl s
98 1.864552 4 Cl s 12 -1.366930 1 C py
Vector 65 Occ=0.000000D+00 E= 1.203197D+00
MO Center= -5.0D-01, 3.5D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.118453 2 Cl s 82 -5.133708 4 Cl s
13 4.263148 1 C pz 11 -1.965118 1 C px
26 1.715050 1 C dxz 97 1.640916 4 Cl pz
48 -1.404527 2 Cl px 34 -1.320281 2 Cl s
81 1.324156 4 Cl s 98 1.059390 4 Cl s
Vector 66 Occ=0.000000D+00 E= 1.249203D+00
MO Center= -3.7D-01, 7.9D-02, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.915195 1 C s 26 -2.553147 1 C dxz
68 2.194879 3 H s 24 -2.139416 1 C dxx
35 -1.950605 2 Cl s 82 -1.951893 4 Cl s
6 -1.906322 1 C s 27 -1.852989 1 C dyy
69 -1.490479 3 H s 28 1.381740 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.340874D+00
MO Center= -7.4D-01, 3.4D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.011713 1 C dyz 26 -1.774319 1 C dxz
29 -1.775470 1 C dzz 25 -1.741187 1 C dxy
76 -1.309529 3 H pz 24 1.200199 1 C dxx
63 1.119974 2 Cl dxz 113 1.118852 4 Cl dzz
94 -1.010570 4 Cl pz 13 -0.796578 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.407325D+00
MO Center= -6.7D-01, 1.5D-01, -3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.950523 1 C s 6 -4.213567 1 C s
68 3.906621 3 H s 29 -3.780726 1 C dzz
24 -3.471289 1 C dxx 27 -3.327921 1 C dyy
25 1.966210 1 C dxy 75 -1.818896 3 H py
35 1.697170 2 Cl s 82 1.695535 4 Cl s
Vector 69 Occ=0.000000D+00 E= 1.491975D+00
MO Center= -1.1D+00, 7.2D-01, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.821574 1 C s 68 -3.098517 3 H s
69 -2.720966 3 H s 14 -2.540048 1 C s
29 -2.506762 1 C dzz 24 -1.801089 1 C dxx
11 -1.540161 1 C px 12 1.533785 1 C py
75 1.487042 3 H py 27 -1.413557 1 C dyy
Vector 70 Occ=0.000000D+00 E= 1.752735D+00
MO Center= 1.7D-01, -7.7D-02, 8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.499446 2 Cl s 82 -11.429024 4 Cl s
51 -5.108668 2 Cl s 98 5.081148 4 Cl s
61 -3.601509 2 Cl dxx 64 -3.590197 2 Cl dyy
111 3.556339 4 Cl dyy 113 3.568178 4 Cl dzz
66 -3.537527 2 Cl dzz 108 3.538756 4 Cl dxx
Vector 71 Occ=0.000000D+00 E= 1.773319D+00
MO Center= 1.2D-01, -6.2D-02, 8.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.191375 4 Cl s 35 11.120714 2 Cl s
14 7.113994 1 C s 10 -5.629602 1 C s
98 -4.431313 4 Cl s 51 -4.399756 2 Cl s
113 -3.673032 4 Cl dzz 61 -3.549827 2 Cl dxx
66 -3.537998 2 Cl dzz 108 -3.463155 4 Cl dxx
Vector 72 Occ=0.000000D+00 E= 2.246431D+00
MO Center= 6.5D-02, -4.3D-02, 3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.303474 2 Cl py 93 -1.263099 4 Cl py
43 1.231162 2 Cl py 90 1.190009 4 Cl py
49 0.722359 2 Cl py 96 0.713189 4 Cl py
92 -0.629068 4 Cl px 14 -0.603959 1 C s
89 0.596647 4 Cl px 45 -0.558899 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.263932D+00
MO Center= 1.5D-01, -7.1D-02, 9.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.416008 4 Cl px 89 1.319111 4 Cl px
47 1.009786 2 Cl pz 95 0.910776 4 Cl px
44 -0.896685 2 Cl pz 42 -0.844610 2 Cl px
45 0.846301 2 Cl px 46 0.684778 2 Cl py
48 -0.643572 2 Cl px 43 -0.606680 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.300827D+00
MO Center= 2.3D-01, -4.5D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.423278 4 Cl py 90 -1.276673 4 Cl py
46 -1.108568 2 Cl py 43 1.032815 2 Cl py
47 0.998846 2 Cl pz 44 -0.840586 2 Cl pz
96 -0.818448 4 Cl py 49 0.671246 2 Cl py
50 -0.544199 2 Cl pz 84 0.497854 4 Cl py
Vector 75 Occ=0.000000D+00 E= 2.315964D+00
MO Center= 1.3D-01, -4.2D-02, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.230360 4 Cl px 89 -1.114944 4 Cl px
47 1.083066 2 Cl pz 44 -1.027786 2 Cl pz
68 0.845480 3 H s 45 0.764548 2 Cl px
95 -0.687427 4 Cl px 50 -0.666032 2 Cl pz
42 -0.636251 2 Cl px 93 -0.626335 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.364175D+00
MO Center= 1.3D-01, -8.3D-02, 7.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.202733 4 Cl pz 45 -1.026565 2 Cl px
91 -1.006241 4 Cl pz 42 0.866396 2 Cl px
57 -0.621604 2 Cl dxz 97 -0.607847 4 Cl pz
46 0.603770 2 Cl py 13 0.568456 1 C pz
43 -0.513128 2 Cl py 48 0.492722 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.375411D+00
MO Center= 9.5D-02, -2.4D-02, 4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.755231 1 C s 68 1.252175 3 H s
103 0.918944 4 Cl dxy 45 0.720074 2 Cl px
56 0.674674 2 Cl dxy 94 0.662806 4 Cl pz
42 -0.603810 2 Cl px 109 -0.595844 4 Cl dxy
69 -0.580411 3 H s 91 -0.559016 4 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.388061D+00
MO Center= 1.9D-01, -9.8D-02, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.911625 2 Cl dyz 65 -0.613750 2 Cl dyz
105 -0.613481 4 Cl dyy 103 0.595052 4 Cl dxy
102 0.536281 4 Cl dxx 68 0.476888 3 H s
111 0.435600 4 Cl dyy 57 0.427725 2 Cl dxz
58 -0.428057 2 Cl dyy 109 -0.391791 4 Cl dxy
Vector 79 Occ=0.000000D+00 E= 2.392489D+00
MO Center= 6.9D-02, -3.1D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.151025 2 Cl dyz 103 -0.958688 4 Cl dxy
65 -0.730371 2 Cl dyz 109 0.623411 4 Cl dxy
105 0.430415 4 Cl dyy 46 0.411943 2 Cl py
93 -0.400828 4 Cl py 102 -0.398934 4 Cl dxx
56 0.389890 2 Cl dxy 57 0.378781 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.405622D+00
MO Center= 1.1D-01, -6.1D-02, 6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.876934 4 Cl pz 51 0.847053 2 Cl s
98 -0.845553 4 Cl s 17 0.737485 1 C pz
103 -0.690113 4 Cl dxy 47 -0.686493 2 Cl pz
91 0.625152 4 Cl pz 57 -0.585837 2 Cl dxz
45 0.576618 2 Cl px 56 0.555337 2 Cl dxy
Vector 81 Occ=0.000000D+00 E= 2.456031D+00
MO Center= -3.3D-02, 1.0D-01, -3.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.397715 1 C s 68 -0.961982 3 H s
35 -0.945404 2 Cl s 82 -0.943819 4 Cl s
94 -0.903954 4 Cl pz 57 -0.891117 2 Cl dxz
70 0.727516 3 H s 45 -0.710105 2 Cl px
91 0.682251 4 Cl pz 69 0.655252 3 H s
Vector 82 Occ=0.000000D+00 E= 2.487702D+00
MO Center= 1.2D-01, -6.8D-02, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.147036 4 Cl dyz 112 -1.035948 4 Cl dyz
56 -0.879368 2 Cl dxy 62 0.767224 2 Cl dxy
28 -0.720884 1 C dyz 104 0.616387 4 Cl dxz
110 -0.505728 4 Cl dxz 59 0.479643 2 Cl dyz
55 -0.470072 2 Cl dxx 61 0.458715 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.525621D+00
MO Center= 9.6D-02, -2.8D-02, 5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.001367 4 Cl dyz 104 0.906735 4 Cl dxz
112 -0.861817 4 Cl dyz 110 -0.853365 4 Cl dxz
59 -0.800516 2 Cl dyz 65 0.686474 2 Cl dyz
10 -0.599815 1 C s 12 -0.569825 1 C py
55 0.550585 2 Cl dxx 61 -0.535074 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.544002D+00
MO Center= 6.8D-02, -3.3D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.733406 3 H s 10 1.651440 1 C s
35 -1.629026 2 Cl s 82 -1.626869 4 Cl s
66 0.904544 2 Cl dzz 56 -0.790853 2 Cl dxy
6 -0.704684 1 C s 69 -0.691467 3 H s
108 0.693412 4 Cl dxx 62 0.687900 2 Cl dxy
Vector 85 Occ=0.000000D+00 E= 2.568971D+00
MO Center= 1.4D-01, -3.9D-02, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.030418 4 Cl dxz 110 -0.862724 4 Cl dxz
35 -0.705564 2 Cl s 82 0.704477 4 Cl s
63 0.700445 2 Cl dxz 57 -0.680434 2 Cl dxz
60 0.679052 2 Cl dzz 106 -0.659818 4 Cl dyz
112 0.623554 4 Cl dyz 64 0.555770 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.719214D+00
MO Center= -4.9D-01, 2.5D-01, -2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.740088 1 C s 68 -1.208502 3 H s
14 -1.192184 1 C s 8 -0.993617 1 C py
12 0.996707 1 C py 7 -0.926803 1 C px
4 0.870592 1 C py 35 -0.786103 2 Cl s
82 -0.774466 4 Cl s 3 0.717595 1 C px
Vector 87 Occ=0.000000D+00 E= 2.732538D+00
MO Center= -4.7D-02, -2.1D-02, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.758620 2 Cl s 82 -4.756188 4 Cl s
13 2.376067 1 C pz 111 1.275848 4 Cl dyy
34 -1.219162 2 Cl s 81 1.218427 4 Cl s
108 1.206279 4 Cl dxx 94 1.161346 4 Cl pz
11 -1.098538 1 C px 64 -1.074292 2 Cl dyy
Vector 88 Occ=0.000000D+00 E= 2.760718D+00
MO Center= -5.0D-01, 2.4D-01, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.114256 3 H s 35 -2.777006 2 Cl s
82 -2.784675 4 Cl s 10 2.224488 1 C s
11 1.696228 1 C px 12 -1.254071 1 C py
6 -1.121989 1 C s 13 1.083324 1 C pz
67 -1.042203 3 H s 63 0.948103 2 Cl dxz
Vector 89 Occ=0.000000D+00 E= 2.995049D+00
MO Center= -4.3D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -2.577761 2 Cl s 82 -2.578991 4 Cl s
68 -2.559891 3 H s 10 2.537358 1 C s
94 1.994492 4 Cl pz 29 1.867844 1 C dzz
45 1.561071 2 Cl px 6 1.432951 1 C s
14 -1.311702 1 C s 91 -1.023712 4 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.189820D+00
MO Center= -7.0D-01, 3.5D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.824573 1 C s 68 -2.642976 3 H s
35 -1.651939 2 Cl s 82 -1.651933 4 Cl s
14 -1.635927 1 C s 25 -1.554099 1 C dxy
19 1.281592 1 C dxy 26 0.922130 1 C dxz
28 -0.865314 1 C dyz 7 -0.759328 1 C px
Vector 91 Occ=0.000000D+00 E= 3.256245D+00
MO Center= -6.5D-01, 2.9D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.502793 3 H s 6 -1.208321 1 C s
27 -1.179850 1 C dyy 11 1.087070 1 C px
29 -0.873404 1 C dzz 25 0.832928 1 C dxy
20 -0.792064 1 C dxz 18 -0.749773 1 C dxx
35 -0.737642 2 Cl s 82 -0.739518 4 Cl s
Vector 92 Occ=0.000000D+00 E= 3.257768D+00
MO Center= -5.5D-01, 1.9D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.611405 1 C pz 94 1.336824 4 Cl pz
28 -1.153106 1 C dyz 45 -1.057420 2 Cl px
22 1.026939 1 C dyz 113 -0.933084 4 Cl dzz
25 0.927798 1 C dxy 5 -0.919521 1 C pz
29 0.915640 1 C dzz 26 0.844679 1 C dxz
Vector 93 Occ=0.000000D+00 E= 3.288072D+00
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.336684 1 C dxz 9 1.159949 1 C pz
35 1.155067 2 Cl s 82 -1.155240 4 Cl s
22 -1.107186 1 C dyz 13 1.081309 1 C pz
94 1.008064 4 Cl pz 20 -0.930797 1 C dxz
45 -0.781907 2 Cl px 24 -0.750192 1 C dxx
Vector 94 Occ=0.000000D+00 E= 3.442467D+00
MO Center= -5.5D-01, 1.4D-01, -2.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.703708 3 H s 10 2.695097 1 C s
6 -2.588998 1 C s 27 -1.902647 1 C dyy
24 -1.636233 1 C dxx 26 -1.590528 1 C dxz
8 -1.524988 1 C py 28 1.295943 1 C dyz
35 -1.295447 2 Cl s 82 -1.294355 4 Cl s
Vector 95 Occ=0.000000D+00 E= 3.462849D+00
MO Center= -5.3D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.524092 2 Cl s 82 -1.523039 4 Cl s
113 0.928492 4 Cl dzz 20 -0.916572 1 C dxz
9 -0.910622 1 C pz 34 0.909794 2 Cl s
81 -0.907453 4 Cl s 23 -0.766259 1 C dzz
61 -0.769618 2 Cl dxx 51 -0.762030 2 Cl s
Vector 96 Occ=0.000000D+00 E= 3.469846D+00
MO Center= -5.9D-01, 2.8D-01, -3.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.767653 1 C px 68 1.712469 3 H s
8 -1.480274 1 C py 9 1.170257 1 C pz
94 1.164174 4 Cl pz 113 -1.089581 4 Cl dzz
69 1.082693 3 H s 75 -0.904967 3 H py
45 0.846812 2 Cl px 3 -0.811521 1 C px
Vector 97 Occ=0.000000D+00 E= 3.926708D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.851194 3 H px 72 0.816470 3 H py
74 -0.699171 3 H px 75 -0.674638 3 H py
14 0.623701 1 C s 10 0.539172 1 C s
24 -0.399127 1 C dxx 51 -0.360846 2 Cl s
98 -0.361182 4 Cl s 11 0.356301 1 C px
Vector 98 Occ=0.000000D+00 E= 3.993832D+00
MO Center= -1.1D+00, 8.1D-01, -7.2D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.147604 1 C pz 34 -1.114280 2 Cl s
81 1.113919 4 Cl s 73 1.076342 3 H pz
76 -1.054377 3 H pz 28 0.640146 1 C dyz
11 -0.530035 1 C px 22 -0.508944 1 C dyz
71 -0.497533 3 H px 74 0.487360 3 H px
Vector 99 Occ=0.000000D+00 E= 4.482953D+00
MO Center= 3.1D-02, 1.3D-02, 9.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.421618 2 Cl s 82 7.414596 4 Cl s
34 4.745139 2 Cl s 81 4.741201 4 Cl s
14 3.681755 1 C s 113 -3.092758 4 Cl dzz
61 -3.007032 2 Cl dxx 66 -3.003494 2 Cl dzz
108 -2.915621 4 Cl dxx 64 -2.899236 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.566959D+00
MO Center= 1.0D-01, -3.9D-02, 5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.214512 2 Cl s 82 -8.220377 4 Cl s
34 4.711447 2 Cl s 81 -4.715264 4 Cl s
108 3.104466 4 Cl dxx 111 3.112031 4 Cl dyy
64 -3.083017 2 Cl dyy 66 -3.035888 2 Cl dzz
61 -2.970318 2 Cl dxx 51 -2.868123 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.707877D+00
MO Center= -9.0D-01, 6.0D-01, -5.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.403263 2 Cl s 82 2.404491 4 Cl s
10 -1.853404 1 C s 34 1.550557 2 Cl s
81 1.551252 4 Cl s 69 1.191065 3 H s
19 -0.935298 1 C dxy 111 -0.928276 4 Cl dyy
64 -0.901046 2 Cl dyy 108 -0.901404 4 Cl dxx
Vector 102 Occ=0.000000D+00 E= 8.577802D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.677801 1 C s 10 6.601319 1 C s
18 -3.213691 1 C dxx 21 -3.208115 1 C dyy
23 -3.218437 1 C dzz 24 -2.501532 1 C dxx
27 -2.503624 1 C dyy 29 -2.509041 1 C dzz
2 -1.857775 1 C s 14 -1.633567 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433394D+01
MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.409755 2 Cl s 81 3.402730 4 Cl s
35 3.352038 2 Cl s 82 3.344740 4 Cl s
32 -2.231705 2 Cl s 79 -2.227090 4 Cl s
55 -1.807075 2 Cl dxx 58 -1.806424 2 Cl dyy
60 -1.805632 2 Cl dzz 102 -1.801264 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.436736D+01
MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.528999 2 Cl s 82 -3.535929 4 Cl s
34 3.391328 2 Cl s 81 -3.398374 4 Cl s
32 -2.228686 2 Cl s 79 2.233297 4 Cl s
55 -1.821856 2 Cl dxx 107 1.829213 4 Cl dzz
58 -1.816833 2 Cl dyy 60 -1.818460 2 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.588621D+01
MO Center= 1.5D-01, -6.3D-02, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.252522 2 Cl py 37 2.229178 2 Cl py
87 2.221341 4 Cl py 84 2.198313 4 Cl py
43 -1.580271 2 Cl py 90 -1.558293 4 Cl py
86 0.974770 4 Cl px 83 0.964692 4 Cl px
39 0.922845 2 Cl px 36 0.913296 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591246D+01
MO Center= 1.4D-01, -6.2D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.323923 4 Cl px 83 2.300294 4 Cl px
89 -1.633077 4 Cl px 39 -1.533288 2 Cl px
41 -1.530403 2 Cl pz 36 -1.517787 2 Cl px
38 -1.514745 2 Cl pz 40 -1.107159 2 Cl py
37 -1.095974 2 Cl py 42 1.077733 2 Cl px
Vector 107 Occ=0.000000D+00 E= 2.599049D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.333736 4 Cl py 84 2.311811 4 Cl py
40 -1.947155 2 Cl py 37 -1.928809 2 Cl py
90 -1.651689 4 Cl py 41 1.467722 2 Cl pz
38 1.453953 2 Cl pz 43 1.376466 2 Cl py
44 -1.040661 2 Cl pz 93 0.889487 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610567D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.241012 4 Cl px 83 2.222366 4 Cl px
41 1.935502 2 Cl pz 38 1.919260 2 Cl pz
89 -1.600747 4 Cl px 39 1.394238 2 Cl px
36 1.382799 2 Cl px 44 -1.379652 2 Cl pz
42 -0.999344 2 Cl px 87 -0.977674 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.678169D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477716 4 Cl pz 88 2.481701 4 Cl pz
36 -1.932836 2 Cl px 39 -1.935881 2 Cl px
91 -1.888725 4 Cl pz 42 1.473487 2 Cl px
94 1.322883 4 Cl pz 38 1.227057 2 Cl pz
41 1.229048 2 Cl pz 45 -1.028180 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.750247D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536776 4 Cl pz 88 2.525862 4 Cl pz
91 -2.009700 4 Cl pz 36 1.854647 2 Cl px
39 1.846578 2 Cl px 38 -1.554741 2 Cl pz
94 1.556313 4 Cl pz 41 -1.548200 2 Cl pz
42 -1.471097 2 Cl px 44 1.228860 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.397955D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.711679 1 C s 6 5.342901 1 C s
2 -4.387369 1 C s 29 -2.779082 1 C dzz
24 -2.709457 1 C dxx 27 -2.665256 1 C dyy
18 -2.635442 1 C dxx 23 -2.642229 1 C dzz
21 -2.628243 1 C dyy 1 2.513867 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213389D+02
MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.400197 2 Cl s 78 1.397724 4 Cl s
32 -1.247751 2 Cl s 79 -1.245545 4 Cl s
30 -1.100749 2 Cl s 77 -1.098805 4 Cl s
34 0.776329 2 Cl s 35 0.773299 2 Cl s
81 0.774964 4 Cl s 82 0.771878 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213666D+02
MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.397947 2 Cl s 78 -1.400419 4 Cl s
32 -1.246790 2 Cl s 79 1.248993 4 Cl s
30 -1.098852 2 Cl s 77 1.100796 4 Cl s
35 0.806296 2 Cl s 82 -0.807665 4 Cl s
34 0.770731 2 Cl s 81 -0.772102 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027057D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.653963 2 Cl s 30 0.411442 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027057D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.653963 4 Cl s 77 0.411442 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065623D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566506 1 C s 2 0.452992 1 C s
10 0.050908 1 C s 6 0.031224 1 C s
Vector 4 Occ=1.000000D+00 E=-9.847722D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.614317 2 Cl s 32 0.497051 2 Cl s
31 -0.326684 2 Cl s 30 -0.121663 2 Cl s
80 -0.043179 4 Cl s 79 -0.034907 4 Cl s
Vector 5 Occ=1.000000D+00 E=-9.847665D+00
MO Center= -4.5D-01, 2.5D-01, 1.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.614313 4 Cl s 79 0.497053 4 Cl s
78 -0.326684 4 Cl s 77 -0.121663 4 Cl s
33 0.043126 2 Cl s 32 0.034923 2 Cl s
Vector 6 Occ=1.000000D+00 E=-7.573103D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.932323 2 Cl px 38 -0.677451 2 Cl pz
37 -0.452427 2 Cl py 39 0.252737 2 Cl px
41 -0.183646 2 Cl pz 40 -0.122643 2 Cl py
42 0.034890 2 Cl px 44 -0.025287 2 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.573047D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.237137 4 Cl pz 88 0.335367 4 Cl pz
83 0.048440 4 Cl px 91 0.046194 4 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.565933D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.034864 2 Cl pz 36 0.572813 2 Cl px
37 -0.369157 2 Cl py 41 0.280397 2 Cl pz
39 0.155203 2 Cl px 40 -0.100023 2 Cl py
44 0.037252 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.565876D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.069555 4 Cl px 84 -0.624282 4 Cl py
86 0.289796 4 Cl px 87 -0.169150 4 Cl py
85 -0.040724 4 Cl pz 89 0.038520 4 Cl px
Vector 10 Occ=1.000000D+00 E=-7.564745D+00
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.092520 2 Cl py 36 0.579860 2 Cl px
40 0.295991 2 Cl py 39 0.157099 2 Cl px
38 0.068716 2 Cl pz 43 0.039666 2 Cl py
Vector 11 Occ=1.000000D+00 E=-7.564686D+00
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.070077 4 Cl py 83 0.623529 4 Cl px
87 0.289911 4 Cl py 86 0.168929 4 Cl px
90 0.038903 4 Cl py 85 -0.026582 4 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.018491D+00
MO Center= -5.9D-02, 2.7D-02, -3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.406352 2 Cl s 81 0.405802 4 Cl s
6 0.245934 1 C s 33 -0.237604 2 Cl s
80 -0.237275 4 Cl s 35 0.140859 2 Cl s
82 0.140652 4 Cl s 32 -0.122548 2 Cl s
79 -0.122375 4 Cl s 2 -0.092281 1 C s
Vector 13 Occ=1.000000D+00 E=-9.475893D-01
MO Center= 3.6D-02, -2.2D-02, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481301 2 Cl s 81 -0.481737 4 Cl s
33 -0.280559 2 Cl s 80 0.280824 4 Cl s
35 0.184344 2 Cl s 82 -0.184618 4 Cl s
32 -0.144661 2 Cl s 79 0.144793 4 Cl s
9 -0.087168 1 C pz 51 0.083626 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.044575D-01
MO Center= -3.7D-01, 2.5D-01, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.404576 1 C s 34 -0.253840 2 Cl s
81 -0.253923 4 Cl s 35 -0.158632 2 Cl s
82 -0.158703 4 Cl s 33 0.148744 2 Cl s
80 0.148795 4 Cl s 68 0.148024 3 H s
94 -0.141417 4 Cl pz 10 0.133541 1 C s
Vector 15 Occ=1.000000D+00 E=-5.538439D-01
MO Center= -3.4D-01, 2.0D-01, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.239126 2 Cl pz 94 -0.207409 4 Cl pz
68 -0.193739 3 H s 7 0.172013 1 C px
38 -0.153526 2 Cl pz 8 -0.134913 1 C py
85 0.132850 4 Cl pz 67 -0.125185 3 H s
3 0.116079 1 C px 44 0.113507 2 Cl pz
Vector 16 Occ=1.000000D+00 E=-5.243857D-01
MO Center= 3.2D-02, -2.6D-02, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.319673 4 Cl pz 45 0.295220 2 Cl px
9 0.210101 1 C pz 85 0.204923 4 Cl pz
36 -0.187609 2 Cl px 91 -0.151794 4 Cl pz
82 -0.142024 4 Cl s 35 0.141144 2 Cl s
42 0.138523 2 Cl px 5 0.129440 1 C pz
Vector 17 Occ=1.000000D+00 E=-4.583591D-01
MO Center= -1.8D-03, -2.5D-02, 3.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.294473 2 Cl py 93 0.268527 4 Cl py
92 0.232883 4 Cl px 45 0.183624 2 Cl px
37 -0.178065 2 Cl py 49 0.164994 2 Cl py
84 -0.162724 4 Cl py 96 0.150468 4 Cl py
83 -0.143148 4 Cl px 43 0.131672 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.050280D-01
MO Center= 1.2D-02, 4.8D-03, -7.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.277353 4 Cl px 45 0.230318 2 Cl px
93 -0.225342 4 Cl py 47 0.220285 2 Cl pz
46 -0.206701 2 Cl py 95 0.183253 4 Cl px
83 -0.170907 4 Cl px 50 0.158585 2 Cl pz
96 -0.148495 4 Cl py 36 -0.143310 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.020748D-01
MO Center= 1.1D-01, -3.5D-02, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.407838 4 Cl py 46 0.370910 2 Cl py
96 -0.263987 4 Cl py 84 0.248164 4 Cl py
49 0.240220 2 Cl py 37 -0.224905 2 Cl py
90 -0.187453 4 Cl py 43 0.169736 2 Cl py
47 -0.125746 2 Cl pz 45 0.112541 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.947511D-01
MO Center= 8.5D-02, -5.3D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.399651 4 Cl px 47 0.378735 2 Cl pz
95 -0.267717 4 Cl px 50 0.247729 2 Cl pz
83 0.240026 4 Cl px 38 -0.231440 2 Cl pz
89 -0.181664 4 Cl px 44 0.176082 2 Cl pz
45 0.166430 2 Cl px 94 0.124713 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.390418D-02
MO Center= -5.4D-01, -1.7D-02, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.398399 1 C py 16 0.396606 1 C py
11 0.267640 1 C px 8 0.264703 1 C py
10 -0.243471 1 C s 14 -0.224861 1 C s
96 -0.191617 4 Cl py 15 0.188481 1 C px
49 -0.188173 2 Cl py 4 0.177416 1 C py
Vector 22 Occ=0.000000D+00 E= 1.045003D-02
MO Center= -1.3D+00, 1.3D+00, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.280970 3 H s 15 1.146659 1 C px
51 -1.088065 2 Cl s 98 -1.082824 4 Cl s
16 -0.982000 1 C py 17 0.760331 1 C pz
10 -0.458887 1 C s 101 0.422481 4 Cl pz
54 -0.408624 2 Cl pz 52 0.262057 2 Cl px
Vector 23 Occ=0.000000D+00 E= 2.636979D-02
MO Center= 3.6D-01, -1.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.439364 1 C s 51 -3.395224 2 Cl s
98 -3.325359 4 Cl s 101 1.682490 4 Cl pz
15 1.590003 1 C px 52 1.231096 2 Cl px
54 -1.081205 2 Cl pz 17 0.823392 1 C pz
53 -0.543650 2 Cl py 16 -0.502195 1 C py
Vector 24 Occ=0.000000D+00 E= 3.825260D-02
MO Center= 1.1D-01, -1.4D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -3.907349 4 Cl s 51 3.838349 2 Cl s
17 2.873311 1 C pz 101 1.979799 4 Cl pz
52 -1.583733 2 Cl px 15 -1.304657 1 C px
54 0.965412 2 Cl pz 16 0.672677 1 C py
53 0.642985 2 Cl py 97 -0.357118 4 Cl pz
Vector 25 Occ=0.000000D+00 E= 5.573585D-02
MO Center= -6.3D-02, -4.3D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.594328 1 C s 70 -2.213833 3 H s
10 -1.978603 1 C s 51 -0.690242 2 Cl s
98 -0.684948 4 Cl s 53 -0.581852 2 Cl py
100 -0.538181 4 Cl py 52 0.451318 2 Cl px
101 0.407382 4 Cl pz 16 0.396245 1 C py
Vector 26 Occ=0.000000D+00 E= 6.202793D-02
MO Center= 1.3D-01, 2.5D-01, 4.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.250289 1 C s 51 -0.606787 2 Cl s
98 -0.585526 4 Cl s 10 -0.574907 1 C s
52 0.557540 2 Cl px 99 0.551447 4 Cl px
15 0.503778 1 C px 53 0.463680 2 Cl py
100 0.464468 4 Cl py 48 -0.375899 2 Cl px
Vector 27 Occ=0.000000D+00 E= 8.571296D-02
MO Center= -3.3D-01, 1.0D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.858738 1 C pz 52 0.833256 2 Cl px
99 -0.822063 4 Cl px 51 0.772028 2 Cl s
98 -0.736542 4 Cl s 101 -0.468304 4 Cl pz
54 0.459799 2 Cl pz 15 -0.413665 1 C px
95 0.393590 4 Cl px 53 -0.323194 2 Cl py
Vector 28 Occ=0.000000D+00 E= 9.149993D-02
MO Center= -1.0D-01, 5.8D-02, -5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.171348 1 C s 51 -5.024633 2 Cl s
98 -5.037701 4 Cl s 15 3.128045 1 C px
17 1.758844 1 C pz 54 -1.467101 2 Cl pz
16 -1.298226 1 C py 10 -1.149088 1 C s
99 -1.038507 4 Cl px 101 0.770900 4 Cl pz
Vector 29 Occ=0.000000D+00 E= 9.591682D-02
MO Center= 1.3D-01, -8.2D-02, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.348943 2 Cl py 100 -1.312351 4 Cl py
99 -0.584206 4 Cl px 49 -0.555886 2 Cl py
96 0.538841 4 Cl py 52 0.520703 2 Cl px
95 0.219762 4 Cl px 48 -0.188072 2 Cl px
101 0.133358 4 Cl pz 17 -0.083861 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.067741D-01
MO Center= -2.8D-01, 5.2D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.235415 2 Cl s 98 3.211821 4 Cl s
70 -2.964961 3 H s 15 -2.641337 1 C px
14 -2.041934 1 C s 10 -1.636326 1 C s
17 -1.193689 1 C pz 100 0.958918 4 Cl py
53 0.945980 2 Cl py 50 0.695896 2 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.136702D-01
MO Center= -8.4D-01, -5.2D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.290799 1 C s 15 -1.418763 1 C px
10 1.398032 1 C s 99 1.003543 4 Cl px
53 0.918189 2 Cl py 69 -0.920766 3 H s
16 -0.870513 1 C py 70 -0.798333 3 H s
54 0.770377 2 Cl pz 97 0.734817 4 Cl pz
Vector 32 Occ=0.000000D+00 E= 1.183364D-01
MO Center= -4.7D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.019190 1 C pz 98 -3.427406 4 Cl s
51 3.391028 2 Cl s 15 -1.859806 1 C px
99 1.650561 4 Cl px 54 -1.580005 2 Cl pz
16 0.946320 1 C py 52 -0.797346 2 Cl px
100 -0.693208 4 Cl py 97 0.659699 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.460918D-01
MO Center= 3.9D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.118797 1 C pz 99 -1.119869 4 Cl px
17 -0.997435 1 C pz 54 0.999221 2 Cl pz
48 -0.967036 2 Cl px 97 0.947956 4 Cl pz
98 -0.668368 4 Cl s 51 0.649814 2 Cl s
52 0.632801 2 Cl px 11 -0.517684 1 C px
Vector 34 Occ=0.000000D+00 E= 1.472903D-01
MO Center= -8.8D-01, 8.7D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.176496 1 C s 70 -7.727892 3 H s
16 4.306737 1 C py 51 -3.571889 2 Cl s
98 -3.571827 4 Cl s 69 -1.850748 3 H s
17 -1.703127 1 C pz 101 1.695458 4 Cl pz
53 -1.681478 2 Cl py 15 -1.453300 1 C px
Vector 35 Occ=0.000000D+00 E= 1.573672D-01
MO Center= -1.2D-01, -1.2D-02, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.211282 1 C s 51 -11.082449 2 Cl s
98 -11.063542 4 Cl s 15 4.180052 1 C px
101 3.725133 4 Cl pz 52 2.821127 2 Cl px
35 2.669401 2 Cl s 82 2.666336 4 Cl s
16 -2.615887 1 C py 17 2.548257 1 C pz
Vector 36 Occ=0.000000D+00 E= 1.905003D-01
MO Center= -3.8D-01, 1.2D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.818593 2 Cl s 98 -13.827654 4 Cl s
17 8.149392 1 C pz 101 4.310154 4 Cl pz
52 -3.967222 2 Cl px 15 -3.762470 1 C px
35 -3.454006 2 Cl s 82 3.455909 4 Cl s
16 1.935722 1 C py 53 1.577010 2 Cl py
Vector 37 Occ=0.000000D+00 E= 2.129041D-01
MO Center= -9.3D-01, 6.6D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.612975 3 H s 10 -3.162468 1 C s
16 -2.935871 1 C py 51 -2.094817 2 Cl s
98 -2.100258 4 Cl s 15 1.881365 1 C px
70 1.726743 3 H s 17 1.568194 1 C pz
11 1.072157 1 C px 12 -1.028442 1 C py
Vector 38 Occ=0.000000D+00 E= 3.804254D-01
MO Center= 7.0D-03, -2.9D-02, 8.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.014885 1 C s 10 3.861425 1 C s
69 -2.218378 3 H s 51 -1.891216 2 Cl s
98 -1.889961 4 Cl s 35 1.865142 2 Cl s
82 1.857072 4 Cl s 6 -1.591637 1 C s
101 1.253370 4 Cl pz 16 1.169763 1 C py
Vector 39 Occ=0.000000D+00 E= 4.018743D-01
MO Center= -7.7D-02, 1.1D-01, -7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.014841 2 Cl s 82 -2.003693 4 Cl s
97 1.347027 4 Cl pz 101 -1.339115 4 Cl pz
54 -1.247199 2 Cl pz 50 0.966013 2 Cl pz
48 -0.944281 2 Cl px 51 -0.916513 2 Cl s
98 0.914894 4 Cl s 17 0.745719 1 C pz
Vector 40 Occ=0.000000D+00 E= 4.157168D-01
MO Center= -1.0D-01, -2.1D-01, 9.3D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.121068 1 C s 14 -7.035634 1 C s
6 -3.834736 1 C s 24 -2.157517 1 C dxx
27 -2.045887 1 C dyy 70 2.040259 3 H s
29 -1.961934 1 C dzz 97 1.645787 4 Cl pz
98 1.499617 4 Cl s 51 1.470391 2 Cl s
Vector 41 Occ=0.000000D+00 E= 4.208657D-01
MO Center= 3.6D-02, -8.6D-02, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.644461 2 Cl py 112 -0.589712 4 Cl dyz
62 0.523857 2 Cl dxy 96 -0.514951 4 Cl py
53 -0.480610 2 Cl py 28 0.473285 1 C dyz
99 0.392628 4 Cl px 95 -0.387491 4 Cl px
100 0.344723 4 Cl py 110 -0.317347 4 Cl dxz
Vector 42 Occ=0.000000D+00 E= 4.474664D-01
MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -2.583211 2 Cl s 98 -2.590079 4 Cl s
14 2.565812 1 C s 35 2.398275 2 Cl s
82 2.399687 4 Cl s 15 1.634863 1 C px
16 -1.497602 1 C py 54 -1.333076 2 Cl pz
50 1.278466 2 Cl pz 69 1.240559 3 H s
Vector 43 Occ=0.000000D+00 E= 4.528126D-01
MO Center= 5.3D-01, 8.8D-02, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.229493 1 C s 51 -1.643141 2 Cl s
98 -1.645022 4 Cl s 95 1.320579 4 Cl px
35 1.202430 2 Cl s 82 1.205357 4 Cl s
10 1.163079 1 C s 48 1.107067 2 Cl px
49 0.881403 2 Cl py 15 0.798351 1 C px
Vector 44 Occ=0.000000D+00 E= 4.589895D-01
MO Center= 2.9D-02, 2.0D-02, -2.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.498191 1 C s 82 -1.459178 4 Cl s
97 1.428985 4 Cl pz 35 -1.407292 2 Cl s
48 1.037784 2 Cl px 15 0.837461 1 C px
50 -0.814029 2 Cl pz 49 -0.758755 2 Cl py
70 0.712017 3 H s 51 -0.702582 2 Cl s
Vector 45 Occ=0.000000D+00 E= 4.607161D-01
MO Center= -2.3D-01, 1.5D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -2.255939 4 Cl s 51 2.243383 2 Cl s
50 1.427455 2 Cl pz 17 1.105049 1 C pz
13 1.094620 1 C pz 97 0.977651 4 Cl pz
95 -0.946646 4 Cl px 99 0.829114 4 Cl px
52 -0.796183 2 Cl px 35 -0.664103 2 Cl s
Vector 46 Occ=0.000000D+00 E= 4.697844D-01
MO Center= -3.2D-01, 1.6D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.313991 1 C s 70 -3.411881 3 H s
69 -2.825704 3 H s 16 2.006095 1 C py
51 -1.222838 2 Cl s 98 -1.227787 4 Cl s
15 -1.163469 1 C px 17 -1.003838 1 C pz
97 0.797050 4 Cl pz 48 0.745431 2 Cl px
Vector 47 Occ=0.000000D+00 E= 4.745487D-01
MO Center= 4.5D-01, -2.9D-01, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.817670 1 C pz 97 1.579802 4 Cl pz
48 -1.537993 2 Cl px 49 1.171851 2 Cl py
95 0.837130 4 Cl px 11 -0.832025 1 C px
96 -0.818566 4 Cl py 98 -0.685098 4 Cl s
51 0.673378 2 Cl s 99 -0.669821 4 Cl px
Vector 48 Occ=0.000000D+00 E= 4.842688D-01
MO Center= 1.5D-01, -8.2D-03, 7.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.195740 2 Cl px 95 -0.974692 4 Cl px
96 -0.857764 4 Cl py 49 0.744084 2 Cl py
99 0.719112 4 Cl px 52 -0.687411 2 Cl px
65 -0.598365 2 Cl dyz 53 -0.590323 2 Cl py
100 0.575015 4 Cl py 97 -0.550795 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 5.101416D-01
MO Center= -2.9D-01, 1.1D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.526773 1 C s 51 -3.728303 2 Cl s
98 -3.726381 4 Cl s 14 2.814633 1 C s
70 2.407098 3 H s 15 2.049587 1 C px
35 1.913643 2 Cl s 82 1.906498 4 Cl s
6 -1.589097 1 C s 16 -1.252383 1 C py
Vector 50 Occ=0.000000D+00 E= 5.307289D-01
MO Center= 6.3D-02, 2.4D-03, 3.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.763850 2 Cl s 98 -5.759904 4 Cl s
35 -3.196379 2 Cl s 82 3.185864 4 Cl s
17 2.532097 1 C pz 101 1.533131 4 Cl pz
13 1.395759 1 C pz 34 1.312929 2 Cl s
81 -1.310013 4 Cl s 52 -1.285542 2 Cl px
Vector 51 Occ=0.000000D+00 E= 5.390450D-01
MO Center= 1.6D-01, -1.2D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.932930 2 Cl py 96 -0.895871 4 Cl py
65 0.807046 2 Cl dyz 51 0.796478 2 Cl s
98 -0.790761 4 Cl s 100 0.519694 4 Cl py
109 -0.450541 4 Cl dxy 35 -0.446218 2 Cl s
46 -0.439746 2 Cl py 53 -0.440653 2 Cl py
Vector 52 Occ=0.000000D+00 E= 5.414904D-01
MO Center= -2.2D-01, -4.7D-03, -9.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.640049 1 C s 16 0.981672 1 C py
70 -0.961809 3 H s 12 -0.955709 1 C py
68 0.772689 3 H s 10 -0.520404 1 C s
35 0.452113 2 Cl s 82 0.454010 4 Cl s
64 -0.420378 2 Cl dyy 112 0.417159 4 Cl dyz
Vector 53 Occ=0.000000D+00 E= 5.641909D-01
MO Center= -1.1D+00, 3.0D-01, -5.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.481144 1 C s 14 -8.553311 1 C s
35 -4.957068 2 Cl s 82 -4.958860 4 Cl s
51 4.633048 2 Cl s 98 4.639578 4 Cl s
69 -3.646906 3 H s 6 -2.637691 1 C s
34 1.787960 2 Cl s 81 1.788997 4 Cl s
Vector 54 Occ=0.000000D+00 E= 5.949322D-01
MO Center= -8.4D-01, 4.7D-01, -5.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.089783 1 C s 69 -2.772091 3 H s
12 2.128558 1 C py 14 1.693722 1 C s
35 1.403136 2 Cl s 82 1.403956 4 Cl s
51 -1.014005 2 Cl s 98 -1.014757 4 Cl s
25 -0.603929 1 C dxy 13 -0.580298 1 C pz
Vector 55 Occ=0.000000D+00 E= 6.391345D-01
MO Center= -2.3D-01, 2.9D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.487825 1 C s 82 8.434234 4 Cl s
35 8.383236 2 Cl s 10 -6.353454 1 C s
98 -5.462084 4 Cl s 51 -5.424585 2 Cl s
81 -2.812024 4 Cl s 34 -2.794138 2 Cl s
11 -2.373225 1 C px 6 2.166036 1 C s
Vector 56 Occ=0.000000D+00 E= 6.435133D-01
MO Center= -1.8D-02, -7.2D-03, -9.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 9.130575 2 Cl s 82 -9.086749 4 Cl s
51 -6.552291 2 Cl s 98 6.525079 4 Cl s
17 -3.403191 1 C pz 34 -3.206996 2 Cl s
81 3.192350 4 Cl s 13 2.289901 1 C pz
101 -2.197313 4 Cl pz 61 -1.878953 2 Cl dxx
Vector 57 Occ=0.000000D+00 E= 7.192532D-01
MO Center= -2.4D-01, 1.5D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.819270 2 Cl s 82 -3.820036 4 Cl s
51 -3.145769 2 Cl s 98 3.146356 4 Cl s
17 -2.283591 1 C pz 13 2.156788 1 C pz
52 1.172085 2 Cl px 95 1.129558 4 Cl px
34 -1.121175 2 Cl s 81 1.121572 4 Cl s
Vector 58 Occ=0.000000D+00 E= 7.929216D-01
MO Center= -3.7D-01, 1.7D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.246644 1 C py 68 -2.108143 3 H s
70 1.584146 3 H s 16 -1.520999 1 C py
14 -1.326097 1 C s 10 1.218654 1 C s
112 0.993383 4 Cl dyz 13 -0.909779 1 C pz
96 -0.855486 4 Cl py 35 0.840573 2 Cl s
Vector 59 Occ=0.000000D+00 E= 8.304131D-01
MO Center= -7.6D-02, 1.4D-02, -4.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.165027 2 Cl s 82 2.151939 4 Cl s
14 1.947529 1 C s 6 -1.710654 1 C s
68 1.397415 3 H s 10 1.353595 1 C s
27 -1.109313 1 C dyy 11 1.062962 1 C px
34 -0.952219 2 Cl s 81 -0.947010 4 Cl s
Vector 60 Occ=0.000000D+00 E= 8.897869D-01
MO Center= -1.3D-01, 4.1D-02, -6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.436286 2 Cl s 82 -4.429178 4 Cl s
34 -1.829179 2 Cl s 81 1.827445 4 Cl s
51 -1.590720 2 Cl s 98 1.589330 4 Cl s
111 1.423370 4 Cl dyy 64 -1.312553 2 Cl dyy
108 1.304179 4 Cl dxx 97 1.277523 4 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.321587D-01
MO Center= -4.4D-01, 4.8D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.100068 1 C s 35 -4.819246 2 Cl s
82 -4.838796 4 Cl s 11 2.598298 1 C px
14 -2.136444 1 C s 34 1.476890 2 Cl s
81 1.483952 4 Cl s 98 1.396016 4 Cl s
51 1.388772 2 Cl s 97 1.274824 4 Cl pz
Vector 62 Occ=0.000000D+00 E= 9.629681D-01
MO Center= -6.4D-01, 1.7D-01, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.883888 2 Cl s 82 -3.875637 4 Cl s
13 2.002257 1 C pz 34 -1.266037 2 Cl s
81 1.263626 4 Cl s 51 -1.113755 2 Cl s
98 1.111281 4 Cl s 48 -1.045633 2 Cl px
64 -1.013202 2 Cl dyy 28 -0.957131 1 C dyz
Vector 63 Occ=0.000000D+00 E= 1.074321D+00
MO Center= -5.0D-01, 1.9D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.462125 1 C s 35 -3.925591 2 Cl s
82 -3.926935 4 Cl s 14 -3.537853 1 C s
25 -2.143934 1 C dxy 68 -1.923422 3 H s
6 -1.406686 1 C s 34 1.252287 2 Cl s
81 1.252779 4 Cl s 24 -1.162878 1 C dxx
Vector 64 Occ=0.000000D+00 E= 1.170590D+00
MO Center= -4.8D-01, 2.3D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.622669 1 C s 35 -4.566570 2 Cl s
82 -4.553741 4 Cl s 14 -3.805468 1 C s
27 -2.799799 1 C dyy 6 -2.062288 1 C s
11 1.875204 1 C px 51 1.842413 2 Cl s
98 1.840348 4 Cl s 12 -1.304743 1 C py
Vector 65 Occ=0.000000D+00 E= 1.205857D+00
MO Center= -5.0D-01, 3.5D-01, -3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.960265 2 Cl s 82 -4.976247 4 Cl s
13 4.153390 1 C pz 11 -1.914210 1 C px
26 1.736937 1 C dxz 97 1.601561 4 Cl pz
48 -1.358657 2 Cl px 34 -1.270063 2 Cl s
81 1.274067 4 Cl s 28 1.014026 1 C dyz
Vector 66 Occ=0.000000D+00 E= 1.256083D+00
MO Center= -3.7D-01, 7.2D-02, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.784287 1 C s 26 -2.568831 1 C dxz
68 2.225232 3 H s 24 -2.093338 1 C dxx
35 -1.935249 2 Cl s 82 -1.936455 4 Cl s
6 -1.868866 1 C s 27 -1.855528 1 C dyy
69 -1.466332 3 H s 28 1.408059 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.348646D+00
MO Center= -7.3D-01, 3.3D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.027532 1 C dyz 26 -1.783493 1 C dxz
29 -1.786284 1 C dzz 25 -1.753050 1 C dxy
76 -1.295331 3 H pz 24 1.206759 1 C dxx
113 1.137019 4 Cl dzz 63 1.123776 2 Cl dxz
94 -1.021610 4 Cl pz 13 -0.830786 1 C pz
Vector 68 Occ=0.000000D+00 E= 1.415814D+00
MO Center= -6.6D-01, 1.4D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.858929 1 C s 6 -4.161858 1 C s
68 3.925306 3 H s 29 -3.770066 1 C dzz
24 -3.446239 1 C dxx 27 -3.326151 1 C dyy
25 1.985256 1 C dxy 75 -1.798429 3 H py
35 1.744206 2 Cl s 82 1.742507 4 Cl s
Vector 69 Occ=0.000000D+00 E= 1.513655D+00
MO Center= -1.1D+00, 7.1D-01, -6.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.701325 1 C s 68 -3.126549 3 H s
14 -2.688576 1 C s 69 -2.648462 3 H s
29 -2.465831 1 C dzz 24 -1.777257 1 C dxx
12 1.530622 1 C py 11 -1.503577 1 C px
75 1.485646 3 H py 27 -1.387605 1 C dyy
Vector 70 Occ=0.000000D+00 E= 1.751126D+00
MO Center= 1.7D-01, -7.9D-02, 8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 11.470875 2 Cl s 82 -11.400539 4 Cl s
51 -5.106663 2 Cl s 98 5.079085 4 Cl s
61 -3.594787 2 Cl dxx 64 -3.582100 2 Cl dyy
111 3.547096 4 Cl dyy 113 3.561193 4 Cl dzz
66 -3.529332 2 Cl dzz 108 3.531959 4 Cl dxx
Vector 71 Occ=0.000000D+00 E= 1.771549D+00
MO Center= 1.2D-01, -6.0D-02, 8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.145775 4 Cl s 35 11.075138 2 Cl s
14 7.084592 1 C s 10 -5.430162 1 C s
98 -4.426619 4 Cl s 51 -4.395010 2 Cl s
113 -3.663607 4 Cl dzz 61 -3.537214 2 Cl dxx
66 -3.532762 2 Cl dzz 108 -3.453667 4 Cl dxx
Vector 72 Occ=0.000000D+00 E= 2.254436D+00
MO Center= 6.6D-02, -4.1D-02, 3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.315277 2 Cl py 93 -1.273641 4 Cl py
43 1.242823 2 Cl py 90 1.202810 4 Cl py
49 0.727631 2 Cl py 96 0.718835 4 Cl py
92 -0.611821 4 Cl px 89 0.583518 4 Cl px
14 -0.546541 1 C s 45 -0.541253 2 Cl px
Vector 73 Occ=0.000000D+00 E= 2.266919D+00
MO Center= 1.5D-01, -6.8D-02, 8.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.436721 4 Cl px 89 1.339955 4 Cl px
47 1.082216 2 Cl pz 44 -0.956274 2 Cl pz
95 0.922594 4 Cl px 42 -0.828265 2 Cl px
45 0.817362 2 Cl px 48 -0.633364 2 Cl px
50 -0.620093 2 Cl pz 46 0.607993 2 Cl py
Vector 74 Occ=0.000000D+00 E= 2.305049D+00
MO Center= 2.3D-01, -4.1D-02, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.450809 4 Cl py 90 -1.303819 4 Cl py
46 -1.157118 2 Cl py 43 1.077301 2 Cl py
47 0.929947 2 Cl pz 96 -0.826516 4 Cl py
44 -0.779479 2 Cl pz 49 0.688978 2 Cl py
84 0.509238 4 Cl py 50 -0.504390 2 Cl pz
Vector 75 Occ=0.000000D+00 E= 2.318193D+00
MO Center= 1.4D-01, -4.5D-02, 7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 1.248213 4 Cl px 89 -1.131308 4 Cl px
47 1.086140 2 Cl pz 44 -1.030049 2 Cl pz
68 0.856498 3 H s 45 0.785963 2 Cl px
95 -0.695206 4 Cl px 50 -0.668477 2 Cl pz
42 -0.656247 2 Cl px 93 -0.616522 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.364267D+00
MO Center= 1.4D-01, -8.5D-02, 8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.239339 4 Cl pz 45 -1.046414 2 Cl px
91 -1.034255 4 Cl pz 42 0.881503 2 Cl px
97 -0.641425 4 Cl pz 46 0.609936 2 Cl py
57 -0.595187 2 Cl dxz 13 0.561323 1 C pz
43 -0.517126 2 Cl py 48 0.511735 2 Cl px
Vector 77 Occ=0.000000D+00 E= 2.380886D+00
MO Center= 9.2D-02, -2.2D-02, 4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.831207 1 C s 68 1.149024 3 H s
103 0.882320 4 Cl dxy 45 0.743400 2 Cl px
94 0.686609 4 Cl pz 56 0.654594 2 Cl dxy
42 -0.619078 2 Cl px 69 -0.575918 3 H s
91 -0.574262 4 Cl pz 109 -0.569252 4 Cl dxy
Vector 78 Occ=0.000000D+00 E= 2.395084D+00
MO Center= 1.9D-01, -1.0D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.932496 2 Cl dyz 103 0.659359 4 Cl dxy
65 -0.630744 2 Cl dyz 105 -0.589944 4 Cl dyy
68 0.530616 3 H s 102 0.525526 4 Cl dxx
109 -0.434195 4 Cl dxy 57 0.418847 2 Cl dxz
111 0.419430 4 Cl dyy 58 -0.397462 2 Cl dyy
Vector 79 Occ=0.000000D+00 E= 2.398668D+00
MO Center= 6.6D-02, -3.0D-02, 5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.146631 2 Cl dyz 103 -0.954576 4 Cl dxy
65 -0.727243 2 Cl dyz 109 0.621094 4 Cl dxy
105 0.433754 4 Cl dyy 102 -0.405278 4 Cl dxx
46 0.402819 2 Cl py 93 -0.402884 4 Cl py
56 0.395822 2 Cl dxy 57 0.384359 2 Cl dxz
Vector 80 Occ=0.000000D+00 E= 2.409703D+00
MO Center= 1.0D-01, -6.6D-02, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.831471 4 Cl pz 51 0.824448 2 Cl s
98 -0.822892 4 Cl s 17 0.714737 1 C pz
103 -0.700231 4 Cl dxy 47 -0.657547 2 Cl pz
57 -0.624289 2 Cl dxz 91 0.582958 4 Cl pz
63 0.553956 2 Cl dxz 45 0.550073 2 Cl px
Vector 81 Occ=0.000000D+00 E= 2.460577D+00
MO Center= -9.0D-03, 8.0D-02, -2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.479429 1 C s 35 -1.046183 2 Cl s
82 -1.044757 4 Cl s 57 -0.919847 2 Cl dxz
94 -0.907022 4 Cl pz 68 -0.801503 3 H s
45 -0.712432 2 Cl px 70 0.696304 3 H s
91 0.680248 4 Cl pz 103 0.664712 4 Cl dxy
Vector 82 Occ=0.000000D+00 E= 2.491643D+00
MO Center= 1.2D-01, -6.5D-02, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.153375 4 Cl dyz 112 -1.040817 4 Cl dyz
56 -0.882894 2 Cl dxy 62 0.767961 2 Cl dxy
28 -0.722387 1 C dyz 104 0.612828 4 Cl dxz
110 -0.502120 4 Cl dxz 59 0.474333 2 Cl dyz
55 -0.469117 2 Cl dxx 61 0.459859 2 Cl dxx
Vector 83 Occ=0.000000D+00 E= 2.529611D+00
MO Center= 1.1D-01, -4.0D-02, 6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.052688 4 Cl dyz 112 -0.904346 4 Cl dyz
104 0.859456 4 Cl dxz 59 -0.810737 2 Cl dyz
110 -0.809906 4 Cl dxz 65 0.698530 2 Cl dyz
10 -0.675811 1 C s 12 -0.540057 1 C py
61 -0.542214 2 Cl dxx 55 0.524135 2 Cl dxx
Vector 84 Occ=0.000000D+00 E= 2.546472D+00
MO Center= 9.2D-02, -3.0D-02, 5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.675671 3 H s 10 1.650212 1 C s
35 -1.586124 2 Cl s 82 -1.584458 4 Cl s
66 0.921406 2 Cl dzz 56 -0.777809 2 Cl dxy
104 0.745529 4 Cl dxz 110 -0.730975 4 Cl dxz
69 -0.691340 3 H s 62 0.682938 2 Cl dxy
Vector 85 Occ=0.000000D+00 E= 2.568707D+00
MO Center= 1.4D-01, -4.0D-02, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.036493 4 Cl dxz 110 -0.867407 4 Cl dxz
60 0.687654 2 Cl dzz 63 0.683588 2 Cl dxz
35 -0.677915 2 Cl s 82 0.676593 4 Cl s
57 -0.665120 2 Cl dxz 106 -0.655954 4 Cl dyz
112 0.620501 4 Cl dyz 64 0.552473 2 Cl dyy
Vector 86 Occ=0.000000D+00 E= 2.735523D+00
MO Center= -4.2D-02, -2.4D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.714350 2 Cl s 82 -4.711372 4 Cl s
13 2.346298 1 C pz 111 1.273563 4 Cl dyy
34 -1.212882 2 Cl s 81 1.211987 4 Cl s
108 1.197830 4 Cl dxx 94 1.160454 4 Cl pz
11 -1.084504 1 C px 64 -1.072464 2 Cl dyy
Vector 87 Occ=0.000000D+00 E= 2.769687D+00
MO Center= -6.3D-01, 3.3D-01, -3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.082245 3 H s 12 -1.554222 1 C py
67 -1.103166 3 H s 70 -1.038691 3 H s
35 -1.006109 2 Cl s 82 -1.006594 4 Cl s
16 0.983236 1 C py 7 0.949760 1 C px
14 0.866855 1 C s 6 -0.823511 1 C s
Vector 88 Occ=0.000000D+00 E= 2.783286D+00
MO Center= -3.8D-01, 1.8D-01, -2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.841595 1 C s 35 -2.784934 2 Cl s
82 -2.790388 4 Cl s 11 1.575808 1 C px
68 1.508129 3 H s 8 -1.085637 1 C py
14 -0.973953 1 C s 63 0.903733 2 Cl dxz
13 0.828820 1 C pz 51 0.828367 2 Cl s
Vector 89 Occ=0.000000D+00 E= 3.022853D+00
MO Center= -4.5D-01, 2.2D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.714069 3 H s 35 2.222806 2 Cl s
82 2.223884 4 Cl s 10 -2.105885 1 C s
94 -1.980877 4 Cl pz 29 -1.944476 1 C dzz
6 -1.587548 1 C s 45 -1.556129 2 Cl px
14 1.151938 1 C s 24 -1.024143 1 C dxx
Vector 90 Occ=0.000000D+00 E= 3.265586D+00
MO Center= -7.1D-01, 3.6D-01, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.302687 3 H s 10 -2.345830 1 C s
25 1.710745 1 C dxy 14 1.617166 1 C s
35 1.425274 2 Cl s 82 1.425858 4 Cl s
19 -1.153508 1 C dxy 26 -1.060327 1 C dxz
28 1.040342 1 C dyz 7 0.882483 1 C px
Vector 91 Occ=0.000000D+00 E= 3.278723D+00
MO Center= -5.3D-01, 1.7D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.011243 1 C pz 94 1.670561 4 Cl pz
26 1.383985 1 C dxz 45 -1.319208 2 Cl px
13 1.227306 1 C pz 5 -1.151147 1 C pz
29 1.072536 1 C dzz 113 -1.068447 4 Cl dzz
7 -0.928324 1 C px 63 -0.909087 2 Cl dxz
Vector 92 Occ=0.000000D+00 E= 3.334643D+00
MO Center= -6.5D-01, 2.8D-01, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.239076 3 H s 27 -1.217868 1 C dyy
6 -1.160699 1 C s 11 1.126599 1 C px
10 1.008026 1 C s 35 -0.947457 2 Cl s
82 -0.947041 4 Cl s 20 -0.797773 1 C dxz
18 -0.769890 1 C dxx 29 -0.752482 1 C dzz
Vector 93 Occ=0.000000D+00 E= 3.358797D+00
MO Center= -6.1D-01, 2.3D-01, -3.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.487363 1 C dyz 28 -1.165857 1 C dyz
20 0.914062 1 C dxz 35 -0.864841 2 Cl s
82 0.865363 4 Cl s 26 -0.691148 1 C dxz
13 -0.490733 1 C pz 19 -0.449044 1 C dxy
18 -0.441841 1 C dxx 25 0.361384 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.479300D+00
MO Center= -6.4D-01, 2.5D-01, -3.5D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.382543 3 H s 10 2.057187 1 C s
6 -2.026899 1 C s 8 -2.017406 1 C py
7 1.919910 1 C px 27 -1.590349 1 C dyy
26 -1.485683 1 C dxz 9 1.365485 1 C pz
28 1.325530 1 C dyz 75 -1.291766 3 H py
Vector 95 Occ=0.000000D+00 E= 3.498270D+00
MO Center= -5.4D-01, 1.8D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.645773 2 Cl s 82 -1.642905 4 Cl s
20 -0.954301 1 C dxz 34 0.904189 2 Cl s
81 -0.903745 4 Cl s 113 0.902933 4 Cl dzz
9 -0.831927 1 C pz 23 -0.778284 1 C dzz
51 -0.776317 2 Cl s 98 0.775533 4 Cl s
Vector 96 Occ=0.000000D+00 E= 3.515247D+00
MO Center= -5.2D-01, 2.0D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.422572 1 C s 35 -1.511185 2 Cl s
82 -1.513051 4 Cl s 6 -1.456550 1 C s
113 1.269457 4 Cl dzz 24 -1.193977 1 C dxx
27 -1.076918 1 C dyy 94 -1.042032 4 Cl pz
68 1.015030 3 H s 20 0.904518 1 C dxz
Vector 97 Occ=0.000000D+00 E= 3.978758D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.837772 3 H px 72 0.810733 3 H py
74 -0.701134 3 H px 14 0.667703 1 C s
75 -0.659949 3 H py 10 0.444894 1 C s
24 -0.391448 1 C dxx 51 -0.387833 2 Cl s
98 -0.388267 4 Cl s 21 -0.377677 1 C dyy
Vector 98 Occ=0.000000D+00 E= 4.037225D+00
MO Center= -1.1D+00, 8.0D-01, -7.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.160086 2 Cl s 81 1.159622 4 Cl s
13 1.129520 1 C pz 73 1.071466 3 H pz
76 -1.049942 3 H pz 28 0.656751 1 C dyz
22 -0.532573 1 C dyz 11 -0.521695 1 C px
71 -0.495353 3 H px 74 0.485374 3 H px
Vector 99 Occ=0.000000D+00 E= 4.491960D+00
MO Center= 7.3D-02, -1.5D-02, 3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.524697 2 Cl s 82 7.517488 4 Cl s
34 4.844571 2 Cl s 81 4.840530 4 Cl s
14 3.705914 1 C s 113 -3.112192 4 Cl dzz
61 -3.036877 2 Cl dxx 66 -3.039241 2 Cl dzz
108 -2.958672 4 Cl dxx 64 -2.940905 2 Cl dyy
Vector 100 Occ=0.000000D+00 E= 4.571995D+00
MO Center= 9.7D-02, -3.6D-02, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 8.188229 2 Cl s 82 -8.194586 4 Cl s
34 4.698406 2 Cl s 81 -4.702569 4 Cl s
108 3.093196 4 Cl dxx 111 3.101020 4 Cl dyy
64 -3.071245 2 Cl dyy 66 -3.025269 2 Cl dzz
61 -2.957616 2 Cl dxx 51 -2.857244 2 Cl s
Vector 101 Occ=0.000000D+00 E= 4.772963D+00
MO Center= -9.3D-01, 6.2D-01, -5.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -1.873969 2 Cl s 82 -1.874658 4 Cl s
10 1.712736 1 C s 34 -1.203998 2 Cl s
69 -1.209860 3 H s 81 -1.204380 4 Cl s
19 0.986676 1 C dxy 72 -0.842483 3 H py
22 0.745457 1 C dyz 71 0.735659 3 H px
Vector 102 Occ=0.000000D+00 E= 8.642315D+00
MO Center= -6.0D-01, 1.9D-01, -3.2D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.675889 1 C s 10 6.561823 1 C s
18 -3.208190 1 C dxx 21 -3.204261 1 C dyy
23 -3.210451 1 C dzz 24 -2.486409 1 C dxx
27 -2.487903 1 C dyy 29 -2.494238 1 C dzz
2 -1.847783 1 C s 14 -1.639758 1 C s
Vector 103 Occ=0.000000D+00 E= 1.433476D+01
MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.410289 2 Cl s 81 3.403942 4 Cl s
35 3.351486 2 Cl s 82 3.344891 4 Cl s
32 -2.231426 2 Cl s 79 -2.227260 4 Cl s
55 -1.807119 2 Cl dxx 58 -1.806612 2 Cl dyy
60 -1.805660 2 Cl dzz 102 -1.801759 4 Cl dxx
Vector 104 Occ=0.000000D+00 E= 1.436835D+01
MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.530250 2 Cl s 82 -3.536503 4 Cl s
34 3.392565 2 Cl s 81 -3.398926 4 Cl s
32 -2.228844 2 Cl s 79 2.233007 4 Cl s
55 -1.822371 2 Cl dxx 107 1.829208 4 Cl dzz
58 -1.817495 2 Cl dyy 60 -1.818936 2 Cl dzz
Vector 105 Occ=0.000000D+00 E= 2.589565D+01
MO Center= 1.5D-01, -6.3D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.257487 2 Cl py 37 2.234070 2 Cl py
87 2.228275 4 Cl py 84 2.205141 4 Cl py
43 -1.583690 2 Cl py 90 -1.563005 4 Cl py
86 0.957814 4 Cl px 83 0.947853 4 Cl px
39 0.910372 2 Cl px 36 0.900868 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.591785D+01
MO Center= 1.4D-01, -6.2D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.361234 4 Cl px 83 2.337212 4 Cl px
89 -1.659257 4 Cl px 41 -1.617602 2 Cl pz
38 -1.601127 2 Cl pz 39 -1.524554 2 Cl px
36 -1.509074 2 Cl px 44 1.136923 2 Cl pz
42 1.071025 2 Cl px 40 -0.988853 2 Cl py
Vector 107 Occ=0.000000D+00 E= 2.599520D+01
MO Center= 1.4D-01, -5.8D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.372028 4 Cl py 84 2.349678 4 Cl py
40 -2.011353 2 Cl py 37 -1.992328 2 Cl py
90 -1.678444 4 Cl py 43 1.421497 2 Cl py
41 1.371580 2 Cl pz 38 1.358767 2 Cl pz
44 -0.972983 2 Cl pz 93 0.903364 4 Cl py
Vector 108 Occ=0.000000D+00 E= 2.610634D+01
MO Center= 1.4D-01, -6.2D-02, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.248200 4 Cl px 83 2.229457 4 Cl px
41 1.935060 2 Cl pz 38 1.918805 2 Cl pz
89 -1.605705 4 Cl px 39 1.401209 2 Cl px
36 1.389683 2 Cl px 44 -1.379279 2 Cl pz
42 -1.004180 2 Cl px 87 -0.961098 4 Cl py
Vector 109 Occ=0.000000D+00 E= 2.677860D+01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.477583 4 Cl pz 88 2.481595 4 Cl pz
36 -1.934894 2 Cl px 39 -1.937985 2 Cl px
91 -1.888593 4 Cl pz 42 1.474907 2 Cl px
94 1.322795 4 Cl pz 38 1.226427 2 Cl pz
41 1.228424 2 Cl pz 45 -1.028905 2 Cl px
Vector 110 Occ=0.000000D+00 E= 2.749961D+01
MO Center= 1.3D-01, -5.6D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.536625 4 Cl pz 88 2.525733 4 Cl pz
91 -2.009556 4 Cl pz 36 1.855633 2 Cl px
39 1.847595 2 Cl px 38 -1.554983 2 Cl pz
94 1.556276 4 Cl pz 41 -1.548456 2 Cl pz
42 -1.471750 2 Cl px 44 1.229016 2 Cl pz
Vector 111 Occ=0.000000D+00 E= 3.404456D+01
MO Center= -6.1D-01, 2.0D-01, -3.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729372 1 C s 6 5.358809 1 C s
2 -4.391864 1 C s 29 -2.784820 1 C dzz
24 -2.715289 1 C dxx 27 -2.671340 1 C dyy
18 -2.642504 1 C dxx 23 -2.649444 1 C dzz
21 -2.635074 1 C dyy 1 2.513425 1 C s
Vector 112 Occ=0.000000D+00 E= 2.213405D+02
MO Center= 1.4D-01, -6.1D-02, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.400196 2 Cl s 78 1.397726 4 Cl s
32 -1.247742 2 Cl s 79 -1.245540 4 Cl s
30 -1.100747 2 Cl s 77 -1.098806 4 Cl s
34 0.776321 2 Cl s 35 0.773282 2 Cl s
81 0.774958 4 Cl s 82 0.771863 4 Cl s
Vector 113 Occ=0.000000D+00 E= 2.213682D+02
MO Center= 1.4D-01, -6.0D-02, 8.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.397949 2 Cl s 78 -1.400418 4 Cl s
32 -1.246785 2 Cl s 79 1.248985 4 Cl s
30 -1.098852 2 Cl s 77 1.100793 4 Cl s
35 0.806298 2 Cl s 82 -0.807666 4 Cl s
34 0.770727 2 Cl s 81 -0.772095 4 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 0.987 0.987 0.984 0.984 0.997
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 19 18 20
overlap 0.997 0.999 1.000 0.996 0.996 0.999 0.973 0.961 0.998 0.961
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.953 0.991 0.986 0.998 0.977 0.983 0.994 0.983 0.999 0.986
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 35 34 36 37 38 39 41
overlap 0.961 0.953 0.946 0.729 0.724 0.993 0.997 0.998 0.976 0.974
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 43 44 45 46 47 48 49 52
overlap 0.994 0.965 0.969 0.986 0.991 0.970 0.993 0.998 0.977 0.932
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 51 53 54 55 56 57 58 59 60
overlap 0.994 0.993 0.972 0.982 0.988 0.999 1.000 0.995 0.994 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 70
overlap 0.998 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.999 1.000
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 1.000 1.000 0.997 0.997 1.000 0.999 0.998 0.998 1.000 0.999
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 87 86 88 89 90
overlap 0.999 1.000 0.997 0.995 1.000 0.808 1.000 0.809 0.993 0.985
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.993 0.856 0.855 0.712 0.999 0.718 0.999 1.000 0.997 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 1.000 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
alpha 111 112 113
beta 111 112 113
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03414429 y = -0.02343879 z = 0.02134578
moments of inertia (a.u.)
------------------
460.645042279439 57.343366503419 181.125852268038
57.343366503419 546.826069133926 -94.141461453442
181.125852268038 -94.141461453442 144.847354389493
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -20.000000 41.000000
1 1 0 0 -0.282134 0.333568 -0.623494 0.007792
1 0 1 0 0.345022 0.164117 0.177476 0.003429
1 0 0 1 -0.209130 0.116236 -0.328763 0.003397
2 2 0 0 -22.715048 -42.459087 -39.411928 59.155968
2 1 1 0 -1.079378 14.324977 14.633887 -30.038242
2 1 0 1 0.458104 43.335867 43.278142 -86.155904
2 0 2 0 -23.209085 -20.287800 -18.774591 15.853305
2 0 1 1 -0.488800 -22.689091 -22.190253 44.390544
2 0 0 2 -22.823412 -118.287901 -115.419510 210.883999
Task times cpu: 22.8s wall: 22.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-98961.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
max element 0.32719780528830839
Task times cpu: 1.0s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-98961.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 22 is plotted
max element 7.0140857316833491E-002
Task times cpu: 1.0s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-98961.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 20 is plotted
max element 0.22025502003679126
Task times cpu: 1.1s wall: 1.2s
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-98961.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 21 is plotted
max element 0.29649642362127315
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 5827 5827 7.42e+06 5.46e+04 9.70e+04 0 0 3.88e+04
number of processes/call 1.06e+00 1.63e+00 1.08e+00 0.00e+00 0.00e+00
bytes total: 7.34e+09 1.83e+08 8.75e+08 0.00e+00 0.00e+00 3.10e+05
bytes remote: 3.91e+09 5.43e+07 1.71e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2534344 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 80136 33234408
maximum total K-bytes 81 33235
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 593.0s wall: 594.6s
# MYMACHINENAME: Eric Bylaska - we23441.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.