Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=51843 datafilename=mo_orbital_nwchemarrows-2023-1-29-20-21-170834.out-338456-2023-1-29-20:40:59
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-29-20-21-170834.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /Users/bylaska/Projects/Work/RUNARROWS0
scratch_dir /Users/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 170834 ########################
#
# NWChemJobId: 63d5cbe60a7523e4d233c77b
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jan 28 17:29:01 2023
# - adding tag homolumoresubmitjob:51843:homolumoresubmitjob osmiles:Cl[CH]Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', '75-09-2', 'Methylene dichloride', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek'
#
# - queue_number = 170834
# - mformula = C1Cl2H1
# - name = /srv/arrows/Projects/Work/homolumo-51843.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients}
# - 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 = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - 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
#
#
#
#
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# H
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#
#
#
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# _.
# _/ \__
# __/ \_
# _/ \__
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# Cl Cl
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title "swnc: cb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:51843:homolumoresubmitjob osmiles:Cl[CH]Cl:osmiles
echo
start dft-m06-2x-170834
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.592106 0.189533 -0.318373
Cl 0.741743 -0.369626 -1.222394
H -1.227395 0.922369 -0.785732
Cl -0.460322 0.248582 1.381086
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
print "final vectors"
direct
noio
grid nodisk
mult 2
xc m06-2x
iterations 5001
end
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-170834.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-170834.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-170834.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-170834.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 170834 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = Erics-MacBook-Pro-2.local
program = /Users/bylaska/bin/nwchem
date = Sun Jan 29 20:21:20 2023
compiled = Fri_Dec_16_22:34:12_2022
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cda37
ga revision = 5.8.0
use scalapack = F
input = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-29-20-21-170834.nw
prefix = dft-m06-2x-170834.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170834.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /Users/bylaska/Projects/Work/RUNARROWS0
0 scratch = /Users/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.59220663 0.18948863 -0.31841676
2 Cl 17.0000 0.74164237 -0.36967037 -1.22243776
3 H 1.0000 -1.22749563 0.92232463 -0.78577576
4 Cl 17.0000 -0.46042263 0.24853763 1.38104224
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 125.8872109229
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
4
geometry
C -0.59220663 0.18948863 -0.31841676
Cl 0.74164237 -0.36967037 -1.22243776
H -1.22749563 0.92232463 -0.78577576
Cl -0.46042263 0.24853763 1.38104224
==============================================================================
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
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=m06-2x formula=C1Cl2H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
Cl 6-311++G(2d,2p) 15 35 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.11910827 0.35808160 -0.60172042 2.096
2 1.40150085 -0.69857570 -2.31007240 1.750
3 -2.31963040 1.74294083 -1.48490087 1.172
4 -0.87007262 0.46966803 2.60979142 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
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 17.000 1.750
3 1.000 1.172
4 17.000 1.750
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 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: 107
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 = -957.945528
1-e energy = -1571.602570
2-e energy = 487.769832
HOMO = -0.106652
LUMO = 0.031990
WARNING: movecs_in_org=atomic not equal to movecs_in=/Users/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-170834.movecs
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253860
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -958.9624663782 -1.08D+03 4.62D-03 4.01D-01 1.0
3.17D-03 3.70D-01
d= 0,ls=0.0,diis 2 -958.9548977672 7.57D-03 2.80D-03 1.54D-01 1.8
2.55D-03 1.54D-01
d= 0,ls=0.0,diis 3 -959.0083746604 -5.35D-02 1.27D-03 4.34D-02 2.5
9.62D-04 3.44D-02
d= 0,ls=0.0,diis 4 -959.0281919350 -1.98D-02 2.60D-04 1.73D-04 3.3
1.78D-04 2.72D-04
d= 0,ls=0.0,diis 5 -959.0283952164 -2.03D-04 1.31D-04 4.11D-05 4.1
8.44D-05 4.61D-05
Resetting Diis
d= 0,ls=0.0,diis 6 -959.0284568992 -6.17D-05 6.32D-05 6.17D-06 4.9
4.13D-05 5.47D-06
d= 0,ls=0.0,diis 7 -959.0284695955 -1.27D-05 1.46D-05 1.22D-06 5.7
1.42D-05 5.83D-07
d= 0,ls=0.0,diis 8 -959.0284704845 -8.89D-07 4.73D-06 1.68D-07 6.5
5.61D-06 5.16D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252684
Stack Space remaining (MW): 62.26 62258132
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -959.0312577361 -2.79D-03 5.68D-04 2.70D-04 7.4
5.01D-04 2.43D-04
d= 0,ls=0.0,diis 2 -959.0315651686 -3.07D-04 1.76D-04 3.09D-05 8.3
1.18D-04 2.88D-05
d= 0,ls=0.0,diis 3 -959.0315871457 -2.20D-05 5.91D-05 1.01D-05 9.2
4.20D-05 8.67D-06
d= 0,ls=0.0,diis 4 -959.0315926308 -5.49D-06 1.58D-05 8.91D-07 10.2
1.07D-05 1.10D-06
d= 0,ls=0.0,diis 5 -959.0315932970 -6.66D-07 6.73D-06 1.82D-07 11.2
4.25D-06 1.16D-07
Total DFT energy = -959.031593297004
One electron energy = -1572.691141182511
Coulomb energy = 549.827326691589
Exchange-Corr. energy = -62.204479467603
Nuclear repulsion energy = 125.887210922871
COSMO energy = 0.149489738651
Numeric. integr. density = 40.999999370972
Total iterative time = 10.9s
COSMO solvation results
-----------------------
gas phase energy = -959.028470484528
sol phase energy = -959.031593297004
(electrostatic) solvation energy = 0.003122812476 ( 1.96 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027065D+02
MO Center= 7.4D-01, -3.7D-01, -1.2D+00, r^2= 3.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.654119 2 Cl s 28 0.411404 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027064D+02
MO Center= -4.6D-01, 2.5D-01, 1.4D+00, r^2= 3.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.654119 4 Cl s 73 0.411404 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.066066D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.564250 1 C s 2 0.463862 1 C s
Vector 4 Occ=1.000000D+00 E=-9.847973D+00
MO Center= 7.2D-01, -3.6D-01, -1.2D+00, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.611499 2 Cl s 30 0.492833 2 Cl s
29 -0.324945 2 Cl s 28 -0.121105 2 Cl s
76 -0.073764 4 Cl s 75 -0.059563 4 Cl s
32 0.050055 2 Cl s 74 0.039251 4 Cl s
Vector 5 Occ=1.000000D+00 E=-9.847913D+00
MO Center= -4.4D-01, 2.4D-01, 1.3D+00, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.611522 4 Cl s 75 0.492825 4 Cl s
74 -0.324945 4 Cl s 73 -0.121105 4 Cl s
31 0.073958 2 Cl s 30 0.059489 2 Cl s
77 0.050059 4 Cl s 29 -0.039245 2 Cl s
Vector 6 Occ=1.000000D+00 E=-7.572577D+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
----- ------------ --------------- ----- ------------ ---------------
34 1.016561 2 Cl px 36 -0.652325 2 Cl pz
37 0.275568 2 Cl px 35 -0.271689 2 Cl py
39 -0.176833 2 Cl pz 38 -0.073652 2 Cl py
40 0.037938 2 Cl px
Vector 7 Occ=1.000000D+00 E=-7.572519D+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
----- ------------ --------------- ----- ------------ ---------------
81 1.216346 4 Cl pz 84 0.329728 4 Cl pz
80 0.172017 4 Cl py 79 0.153793 4 Cl px
83 0.046628 4 Cl py 87 0.045550 4 Cl pz
82 0.041688 4 Cl px
Vector 8 Occ=1.000000D+00 E=-7.568130D+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
----- ------------ --------------- ----- ------------ ---------------
35 1.122400 2 Cl py 34 0.461274 2 Cl px
38 0.304160 2 Cl py 36 0.250746 2 Cl pz
37 0.124998 2 Cl px 39 0.067951 2 Cl pz
41 0.040474 2 Cl py
Vector 9 Occ=1.000000D+00 E=-7.568071D+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
----- ------------ --------------- ----- ------------ ---------------
80 1.008753 4 Cl py 79 0.682340 4 Cl px
83 0.273362 4 Cl py 81 -0.228605 4 Cl pz
82 0.184907 4 Cl px 84 -0.061952 4 Cl pz
86 0.036283 4 Cl py
Vector 10 Occ=1.000000D+00 E=-7.566129D+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
----- ------------ --------------- ----- ------------ ---------------
36 1.022824 2 Cl pz 34 0.536339 2 Cl px
35 -0.448936 2 Cl py 39 0.277143 2 Cl pz
37 0.145325 2 Cl px 38 -0.121643 2 Cl py
42 0.036808 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.566071D+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
----- ------------ --------------- ----- ------------ ---------------
79 1.022811 4 Cl px 80 -0.698783 4 Cl py
82 0.277139 4 Cl px 83 -0.189341 4 Cl py
85 0.036821 4 Cl px 81 -0.030519 4 Cl pz
86 -0.025137 4 Cl py
Vector 12 Occ=1.000000D+00 E=-1.033547D+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
----- ------------ --------------- ----- ------------ ---------------
32 0.352600 2 Cl s 77 0.352204 4 Cl s
33 0.309998 2 Cl s 78 0.309604 4 Cl s
6 0.287153 1 C s 31 -0.238683 2 Cl s
76 -0.238408 4 Cl s 14 0.120048 1 C s
30 -0.117849 2 Cl s 75 -0.117712 4 Cl s
Vector 13 Occ=1.000000D+00 E=-9.542620D-01
MO Center= 3.2D-02, -2.3D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.436339 2 Cl s 77 -0.436649 4 Cl s
33 0.390956 2 Cl s 78 -0.391177 4 Cl s
31 -0.291084 2 Cl s 76 0.291285 4 Cl s
30 -0.144166 2 Cl s 75 0.144264 4 Cl s
9 -0.098691 1 C pz 29 0.073378 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.337097D-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 0.386331 1 C s 10 0.327250 1 C s
33 -0.289904 2 Cl s 78 -0.289890 4 Cl s
32 -0.261363 2 Cl s 77 -0.261424 4 Cl s
31 0.170569 2 Cl s 76 0.170602 4 Cl s
2 -0.140112 1 C s 64 0.137741 3 H s
Vector 15 Occ=1.000000D+00 E=-5.677393D-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
----- ------------ --------------- ----- ------------ ---------------
45 0.223801 2 Cl pz 90 -0.198576 4 Cl pz
7 0.174355 1 C px 64 -0.173860 3 H s
8 -0.172020 1 C py 36 -0.143463 2 Cl pz
63 -0.126383 3 H s 81 0.126257 4 Cl pz
33 -0.122254 2 Cl s 78 -0.122039 4 Cl s
Vector 16 Occ=1.000000D+00 E=-5.381314D-01
MO Center= 1.4D-02, -1.2D-02, 1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.308580 4 Cl pz 43 0.290630 2 Cl px
9 0.228817 1 C pz 81 0.199423 4 Cl pz
34 -0.185896 2 Cl px 33 0.165854 2 Cl s
78 -0.166204 4 Cl s 87 -0.147257 4 Cl pz
5 0.137940 1 C pz 40 0.137036 2 Cl px
Vector 17 Occ=1.000000D+00 E=-4.977557D-01
MO Center= -1.5D-01, -5.5D-03, -7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.267419 2 Cl py 89 0.230303 4 Cl py
88 0.200883 4 Cl px 8 0.189489 1 C py
35 -0.163815 2 Cl py 7 0.155908 1 C px
80 -0.140994 4 Cl py 47 0.132609 2 Cl py
12 0.130437 1 C py 43 0.129579 2 Cl px
Vector 18 Occ=1.000000D+00 E=-4.196963D-01
MO Center= 1.2D-01, -5.6D-02, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.385166 2 Cl py 89 -0.382707 4 Cl py
47 0.237836 2 Cl py 92 -0.237797 4 Cl py
35 -0.234252 2 Cl py 80 0.232733 4 Cl py
41 0.178028 2 Cl py 86 -0.176918 4 Cl py
88 -0.153736 4 Cl px 43 0.148640 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.078708D-01
MO Center= 2.8D-02, -3.3D-03, 8.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.293494 4 Cl px 43 0.241758 2 Cl px
45 0.229896 2 Cl pz 89 -0.214101 4 Cl py
91 0.191817 4 Cl px 44 -0.186794 2 Cl py
79 -0.180265 4 Cl px 48 0.162833 2 Cl pz
34 -0.149734 2 Cl px 46 0.142013 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.974806D-01
MO Center= 8.8D-02, -4.1D-02, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.398180 2 Cl pz 88 -0.374204 4 Cl px
48 0.258123 2 Cl pz 91 -0.249220 4 Cl px
36 -0.243638 2 Cl pz 79 0.224269 4 Cl px
42 0.185346 2 Cl pz 85 -0.170086 4 Cl px
89 0.155402 4 Cl py 43 0.133130 2 Cl px
Vector 21 Occ=1.000000D+00 E=-2.807212D-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 0.346326 1 C py 8 0.305855 1 C py
89 -0.240754 4 Cl py 44 -0.228047 2 Cl py
11 0.220938 1 C px 92 -0.210651 4 Cl py
47 -0.204103 2 Cl py 4 0.201063 1 C py
7 0.198117 1 C px 10 -0.182841 1 C s
Vector 22 Occ=0.000000D+00 E= 6.377296D-03
MO Center= -1.6D+00, 1.4D+00, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.692513 3 H s 14 -1.359726 1 C s
16 -1.115846 1 C py 15 1.011411 1 C px
17 0.730862 1 C pz 49 -0.727163 2 Cl s
94 -0.725388 4 Cl s 10 -0.306560 1 C s
52 -0.303243 2 Cl pz 97 0.256819 4 Cl pz
Vector 23 Occ=0.000000D+00 E= 2.034261D-02
MO Center= 3.6D-01, -1.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.855291 1 C s 49 -3.381921 2 Cl s
94 -3.355372 4 Cl s 15 1.667522 1 C px
97 1.605722 4 Cl pz 50 1.120080 2 Cl px
52 -1.074509 2 Cl pz 17 0.904492 1 C pz
16 -0.614972 1 C py 51 -0.501768 2 Cl py
Vector 24 Occ=0.000000D+00 E= 3.605921D-02
MO Center= 1.1D-01, -5.7D-02, 8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.752465 4 Cl s 49 3.722345 2 Cl s
17 2.821592 1 C pz 97 1.891494 4 Cl pz
50 -1.535229 2 Cl px 15 -1.292510 1 C px
52 0.907545 2 Cl pz 16 0.664971 1 C py
51 0.641778 2 Cl py 93 -0.284784 4 Cl pz
Vector 25 Occ=0.000000D+00 E= 5.493811D-02
MO Center= 2.4D-01, -5.0D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.568930 1 C s 66 -1.547974 3 H s
49 -1.098943 2 Cl s 94 -1.100662 4 Cl s
10 -1.033100 1 C s 50 0.730987 2 Cl px
97 0.719890 4 Cl pz 51 -0.577296 2 Cl py
93 -0.450838 4 Cl pz 46 -0.426961 2 Cl px
Vector 26 Occ=0.000000D+00 E= 6.253360D-02
MO Center= -4.1D-02, 3.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.387634 1 C s 49 -1.101237 2 Cl s
94 -1.093716 4 Cl s 15 0.747546 1 C px
50 0.594142 2 Cl px 96 0.463793 4 Cl py
95 0.402299 4 Cl px 51 0.367217 2 Cl py
97 0.334987 4 Cl pz 46 -0.313373 2 Cl px
Vector 27 Occ=0.000000D+00 E= 8.395679D-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 0.988477 1 C pz 49 0.898902 2 Cl s
94 -0.888687 4 Cl s 95 -0.771063 4 Cl px
50 0.697875 2 Cl px 52 0.497861 2 Cl pz
15 -0.462553 1 C px 91 0.366891 4 Cl px
97 -0.332882 4 Cl pz 96 0.329854 4 Cl py
Vector 28 Occ=0.000000D+00 E= 9.314687D-02
MO Center= -9.3D-02, -7.4D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.926941 1 C s 49 -5.242981 2 Cl s
94 -5.251583 4 Cl s 15 3.849101 1 C px
17 2.106128 1 C pz 52 -1.490376 2 Cl pz
16 -1.370491 1 C py 95 -1.219726 4 Cl px
97 0.773843 4 Cl pz 66 0.599747 3 H s
Vector 29 Occ=0.000000D+00 E= 9.567838D-02
MO Center= 1.3D-01, -9.2D-02, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.341011 2 Cl py 96 -1.333085 4 Cl py
47 -0.567602 2 Cl py 95 -0.568405 4 Cl px
50 0.561167 2 Cl px 92 0.554328 4 Cl py
91 0.224415 4 Cl px 46 -0.199309 2 Cl px
49 -0.106671 2 Cl s 94 0.071008 4 Cl s
Vector 30 Occ=0.000000D+00 E= 1.021955D-01
MO Center= -1.4D-01, 5.3D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.083174 3 H s 49 -1.726363 2 Cl s
94 -1.709562 4 Cl s 15 1.509958 1 C px
96 -1.202665 4 Cl py 51 -1.002747 2 Cl py
10 0.936615 1 C s 16 0.790695 1 C py
48 -0.673545 2 Cl pz 52 0.619303 2 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.099684D-01
MO Center= -6.9D-01, -6.9D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.273506 1 C s 16 -2.071460 1 C py
49 -1.639562 2 Cl s 94 -1.595903 4 Cl s
51 1.182540 2 Cl py 96 1.010063 4 Cl py
95 0.830271 4 Cl px 10 0.794980 1 C s
93 0.650661 4 Cl pz 66 0.616342 3 H s
Vector 32 Occ=0.000000D+00 E= 1.138248D-01
MO Center= -5.3D-01, 1.9D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.514135 1 C pz 94 -3.369308 4 Cl s
49 3.339817 2 Cl s 15 -1.619566 1 C px
52 -1.231667 2 Cl pz 95 1.198133 4 Cl px
93 0.859901 4 Cl pz 16 0.821516 1 C py
46 -0.612207 2 Cl px 13 0.584417 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.370229D-01
MO Center= 5.4D-01, -1.9D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.852041 1 C pz 95 1.723031 4 Cl px
49 1.613266 2 Cl s 94 -1.607829 4 Cl s
15 -1.318193 1 C px 52 -1.297481 2 Cl pz
50 -1.274704 2 Cl px 13 -0.922438 1 C pz
46 0.823228 2 Cl px 93 -0.698725 4 Cl pz
Vector 34 Occ=0.000000D+00 E= 1.496106D-01
MO Center= -1.2D+00, 9.8D-01, -8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -8.008939 3 H s 14 7.804902 1 C s
16 4.501046 1 C py 15 -3.217383 1 C px
17 -2.553326 1 C pz 65 -1.771181 3 H s
49 1.186625 2 Cl s 94 1.183092 4 Cl s
96 -1.108913 4 Cl py 51 -0.915354 2 Cl py
Vector 35 Occ=0.000000D+00 E= 1.639183D-01
MO Center= 7.3D-02, -2.3D-02, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.987678 1 C s 49 -10.287190 2 Cl s
94 -10.278054 4 Cl s 97 3.610934 4 Cl pz
50 2.707110 2 Cl px 15 2.637411 1 C px
52 -1.978318 2 Cl pz 66 -1.516673 3 H s
51 -1.351891 2 Cl py 17 1.251776 1 C pz
Vector 36 Occ=0.000000D+00 E= 2.032781D-01
MO Center= -3.4D-01, 1.1D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.937545 2 Cl s 94 -11.936820 4 Cl s
17 7.106215 1 C pz 97 3.658271 4 Cl pz
50 -3.356197 2 Cl px 15 -3.284425 1 C px
16 1.692030 1 C py 51 1.340402 2 Cl py
52 1.242056 2 Cl pz 95 1.094984 4 Cl px
Vector 37 Occ=0.000000D+00 E= 2.045291D-01
MO Center= -9.3D-01, 6.2D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.464623 3 H s 16 -2.928487 1 C py
94 -2.115984 4 Cl s 49 -2.080478 2 Cl s
66 2.011981 3 H s 15 1.992669 1 C px
10 -1.863454 1 C s 17 1.628981 1 C pz
11 1.071328 1 C px 12 -1.053298 1 C py
Vector 38 Occ=0.000000D+00 E= 3.879287D-01
MO Center= 1.5D-01, 3.0D-02, 5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.671470 1 C s 65 -2.196300 3 H s
16 1.375747 1 C py 66 -1.254023 3 H s
49 -1.172697 2 Cl s 94 -1.175620 4 Cl s
97 1.058256 4 Cl pz 93 -1.040814 4 Cl pz
50 0.929808 2 Cl px 46 -0.904933 2 Cl px
Vector 39 Occ=0.000000D+00 E= 4.035111D-01
MO Center= 1.3D-03, 2.0D-01, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.913187 4 Cl pz 17 0.893318 1 C pz
52 -0.807612 2 Cl pz 97 -0.744311 4 Cl pz
46 -0.733216 2 Cl px 48 0.681741 2 Cl pz
96 -0.425763 4 Cl py 50 0.413721 2 Cl px
15 -0.411244 1 C px 92 0.407285 4 Cl py
Vector 40 Occ=0.000000D+00 E= 4.111759D-01
MO Center= -8.0D-02, -1.8D-01, 1.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.910159 1 C pz 93 0.850491 4 Cl pz
52 -0.768950 2 Cl pz 48 0.680669 2 Cl pz
97 -0.659302 4 Cl pz 47 0.625281 2 Cl py
95 0.583289 4 Cl px 51 -0.432128 2 Cl py
15 -0.420229 1 C px 91 -0.394036 4 Cl px
Vector 41 Occ=0.000000D+00 E= 4.454258D-01
MO Center= -1.3D-01, 1.8D-01, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.939717 1 C px 16 -1.845247 1 C py
49 -1.679798 2 Cl s 94 -1.682202 4 Cl s
66 1.665814 3 H s 65 1.525330 3 H s
17 1.334248 1 C pz 52 -1.017686 2 Cl pz
96 1.000290 4 Cl py 92 -0.985343 4 Cl py
Vector 42 Occ=0.000000D+00 E= 4.495334D-01
MO Center= 2.9D-01, -1.3D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.344382 1 C s 46 1.111822 2 Cl px
49 -1.099682 2 Cl s 94 -1.099651 4 Cl s
15 0.975066 1 C px 92 0.934132 4 Cl py
91 0.909314 4 Cl px 47 0.832066 2 Cl py
95 -0.680033 4 Cl px 51 -0.627735 2 Cl py
Vector 43 Occ=0.000000D+00 E= 4.570100D-01
MO Center= 6.4D-02, -6.1D-02, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.995865 1 C s 93 1.644096 4 Cl pz
48 -1.287930 2 Cl pz 47 -1.001430 2 Cl py
14 0.986384 1 C s 65 -0.818850 3 H s
33 -0.767325 2 Cl s 46 0.768254 2 Cl px
78 -0.749425 4 Cl s 11 0.722014 1 C px
Vector 44 Occ=0.000000D+00 E= 4.609600D-01
MO Center= -1.9D-01, 1.1D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.415314 2 Cl pz 49 1.387291 2 Cl s
94 -1.381372 4 Cl s 13 1.340018 1 C pz
93 1.121539 4 Cl pz 91 -0.802730 4 Cl px
95 0.681954 4 Cl px 11 -0.608199 1 C px
17 0.605642 1 C pz 78 -0.598833 4 Cl s
Vector 45 Occ=0.000000D+00 E= 4.633085D-01
MO Center= 1.7D-02, -3.9D-02, 1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.935529 1 C s 66 -2.875745 3 H s
65 -2.470571 3 H s 16 1.695265 1 C py
94 -1.546624 4 Cl s 49 -1.537553 2 Cl s
10 1.156497 1 C s 91 0.944851 4 Cl px
46 0.929170 2 Cl px 17 -0.693888 1 C pz
Vector 46 Occ=0.000000D+00 E= 4.727699D-01
MO Center= 4.6D-01, -2.6D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.737500 1 C pz 46 -1.544751 2 Cl px
93 1.502959 4 Cl pz 47 1.184395 2 Cl py
91 0.912665 4 Cl px 92 -0.861738 4 Cl py
78 -0.842997 4 Cl s 33 0.838553 2 Cl s
11 -0.801695 1 C px 95 -0.745366 4 Cl px
Vector 47 Occ=0.000000D+00 E= 4.810118D-01
MO Center= 2.9D-03, 1.6D-02, -2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.828503 1 C s 49 -1.519824 2 Cl s
94 -1.525953 4 Cl s 65 -1.155175 3 H s
91 -0.654734 4 Cl px 11 -0.630006 1 C px
15 0.620937 1 C px 48 -0.531666 2 Cl pz
51 -0.517504 2 Cl py 47 0.502930 2 Cl py
Vector 48 Occ=0.000000D+00 E= 4.810931D-01
MO Center= 1.4D-01, -2.0D-02, 9.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.260901 2 Cl px 91 -0.991161 4 Cl px
92 -0.893310 4 Cl py 50 -0.765651 2 Cl px
95 0.760622 4 Cl px 47 0.714542 2 Cl py
96 0.592119 4 Cl py 13 -0.579890 1 C pz
51 -0.539769 2 Cl py 93 -0.536660 4 Cl pz
Vector 49 Occ=0.000000D+00 E= 5.134176D-01
MO Center= -2.1D-01, -2.2D-02, -8.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.170800 1 C py 10 1.156691 1 C s
66 0.853776 3 H s 12 0.840746 1 C py
49 -0.764698 2 Cl s 94 -0.765708 4 Cl s
11 0.563956 1 C px 64 -0.562708 3 H s
93 0.530519 4 Cl pz 7 -0.412091 1 C px
Vector 50 Occ=0.000000D+00 E= 5.329903D-01
MO Center= 1.9D-01, -5.3D-02, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.936772 4 Cl py 47 0.875513 2 Cl py
51 -0.554727 2 Cl py 96 0.528240 4 Cl py
46 0.497916 2 Cl px 59 0.460409 2 Cl d -1
44 -0.454088 2 Cl py 89 0.449145 4 Cl py
91 -0.380932 4 Cl px 103 -0.351865 4 Cl d -2
Vector 51 Occ=0.000000D+00 E= 5.439297D-01
MO Center= -5.0D-02, -2.4D-02, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.322768 2 Cl s 94 -3.319992 4 Cl s
13 2.360261 1 C pz 93 1.370235 4 Cl pz
17 1.262885 1 C pz 11 -1.088702 1 C px
33 0.912819 2 Cl s 78 -0.914046 4 Cl s
46 -0.898632 2 Cl px 48 0.873096 2 Cl pz
Vector 52 Occ=0.000000D+00 E= 5.599362D-01
MO Center= -9.1D-01, 4.7D-01, -5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.249667 3 H s 12 -2.336178 1 C py
49 -1.732996 2 Cl s 94 -1.735081 4 Cl s
11 1.472691 1 C px 15 1.404201 1 C px
13 1.235798 1 C pz 16 -0.934023 1 C py
10 -0.876073 1 C s 17 0.870736 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.793727D-01
MO Center= -7.6D-01, 2.0D-01, -4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.269445 1 C s 11 2.037396 1 C px
65 1.296655 3 H s 49 -1.108266 2 Cl s
94 -1.106911 4 Cl s 13 0.963320 1 C pz
16 -0.781391 1 C py 64 0.654482 3 H s
47 -0.573825 2 Cl py 50 0.565950 2 Cl px
Vector 54 Occ=0.000000D+00 E= 6.643624D-01
MO Center= -7.3D-01, 3.8D-01, -4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.948418 1 C s 66 2.539811 3 H s
65 -2.031928 3 H s 64 -1.889981 3 H s
14 -1.720220 1 C s 11 -1.186003 1 C px
6 -1.115107 1 C s 12 1.055613 1 C py
49 -1.002802 2 Cl s 94 -1.003151 4 Cl s
Vector 55 Occ=0.000000D+00 E= 7.073511D-01
MO Center= 7.7D-03, 2.1D-02, -1.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.189464 1 C pz 91 1.001522 4 Cl px
48 -0.776208 2 Cl pz 46 -0.733625 2 Cl px
52 0.675272 2 Cl pz 95 -0.615549 4 Cl px
11 -0.548815 1 C px 106 0.544226 4 Cl d 1
60 -0.494230 2 Cl d 0 92 -0.429674 4 Cl py
Vector 56 Occ=0.000000D+00 E= 7.912955D-01
MO Center= -2.4D-01, 2.7D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.147329 1 C s 64 2.227526 3 H s
12 -2.120466 1 C py 10 -1.829405 1 C s
66 -1.525654 3 H s 49 -1.168652 2 Cl s
94 -1.146300 4 Cl s 16 1.117721 1 C py
11 0.967560 1 C px 13 0.954215 1 C pz
Vector 57 Occ=0.000000D+00 E= 7.953136D-01
MO Center= -2.7D-01, 1.2D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.553037 2 Cl s 94 -4.540476 4 Cl s
17 2.918376 1 C pz 33 -1.634460 2 Cl s
78 1.629735 4 Cl s 15 -1.353643 1 C px
13 -1.300860 1 C pz 50 -1.161495 2 Cl px
97 1.048441 4 Cl pz 16 0.699976 1 C py
Vector 58 Occ=0.000000D+00 E= 8.053963D-01
MO Center= -2.9D-01, -9.8D-02, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.853880 1 C s 94 -3.360888 4 Cl s
49 -3.333992 2 Cl s 15 1.418521 1 C px
16 -1.201229 1 C py 12 1.125310 1 C py
17 0.950962 1 C pz 78 0.830762 4 Cl s
33 0.821256 2 Cl s 97 0.816879 4 Cl pz
Vector 59 Occ=0.000000D+00 E= 9.114265D-01
MO Center= -3.3D-01, 2.8D-01, -2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.597506 1 C s 11 1.778430 1 C px
14 1.688220 1 C s 6 -1.147679 1 C s
49 -1.106146 2 Cl s 94 -1.104530 4 Cl s
13 0.835564 1 C pz 70 -0.728085 3 H px
91 -0.549412 4 Cl px 48 -0.511041 2 Cl pz
Vector 60 Occ=0.000000D+00 E= 9.361810D-01
MO Center= -7.5D-01, 2.4D-01, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.724921 1 C pz 49 1.033774 2 Cl s
94 -1.030464 4 Cl s 72 -0.854300 3 H pz
11 -0.796423 1 C px 24 -0.500807 1 C d -1
91 0.430050 4 Cl px 97 0.427724 4 Cl pz
12 0.409343 1 C py 33 0.400358 2 Cl s
Vector 61 Occ=0.000000D+00 E= 1.004974D+00
MO Center= -4.2D-01, 2.4D-01, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.872265 2 Cl s 94 -1.871398 4 Cl s
14 1.861827 1 C s 64 -1.860603 3 H s
10 1.346298 1 C s 11 -1.192164 1 C px
23 -1.150628 1 C d -2 15 1.055511 1 C px
66 0.935752 3 H s 33 0.847006 2 Cl s
Vector 62 Occ=0.000000D+00 E= 1.102628D+00
MO Center= -2.3D-01, 2.4D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.066197 2 Cl s 94 -3.063740 4 Cl s
17 1.331163 1 C pz 32 1.276420 2 Cl s
77 -1.274198 4 Cl s 97 1.172818 4 Cl pz
33 -1.062143 2 Cl s 78 1.059604 4 Cl s
50 -0.962362 2 Cl px 13 0.889150 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.123856D+00
MO Center= -6.0D-01, 3.5D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.272972 1 C s 64 1.451957 3 H s
27 1.183032 1 C d 2 71 0.936410 3 H py
94 -0.877495 4 Cl s 12 -0.867688 1 C py
49 -0.868820 2 Cl s 10 -0.777618 1 C s
70 0.780411 3 H px 77 -0.738755 4 Cl s
Vector 64 Occ=0.000000D+00 E= 1.240451D+00
MO Center= -3.1D-01, 1.6D-01, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.847186 1 C s 10 -2.127466 1 C s
49 -2.033098 2 Cl s 33 2.022688 2 Cl s
94 -1.992975 4 Cl s 78 1.934488 4 Cl s
65 -1.587756 3 H s 64 1.156963 3 H s
32 -1.137161 2 Cl s 77 -1.108831 4 Cl s
Vector 65 Occ=0.000000D+00 E= 1.243766D+00
MO Center= -1.9D-01, 8.0D-02, -9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.619739 4 Cl s 33 -4.587395 2 Cl s
13 -4.171138 1 C pz 94 -2.104045 4 Cl s
49 2.068045 2 Cl s 11 1.916633 1 C px
93 -1.874855 4 Cl pz 46 1.601158 2 Cl px
17 1.541491 1 C pz 77 -1.474002 4 Cl s
Vector 66 Occ=0.000000D+00 E= 1.289145D+00
MO Center= -2.2D-01, 6.6D-02, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.829592 1 C s 33 -4.226538 2 Cl s
78 -4.233202 4 Cl s 14 -2.958566 1 C s
49 2.045210 2 Cl s 94 2.048808 4 Cl s
11 1.896479 1 C px 93 1.760152 4 Cl pz
32 1.358039 2 Cl s 77 1.360292 4 Cl s
Vector 67 Occ=0.000000D+00 E= 1.366158D+00
MO Center= -6.8D-01, 2.8D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.534912 1 C d 0 72 1.380376 3 H pz
24 -1.122052 1 C d -1 23 0.908509 1 C d -2
26 -0.824427 1 C d 1 90 0.788769 4 Cl pz
32 0.667583 2 Cl s 77 -0.668076 4 Cl s
70 -0.637327 3 H px 49 0.600436 2 Cl s
Vector 68 Occ=0.000000D+00 E= 1.480567D+00
MO Center= -1.1D+00, 7.8D-01, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.648182 3 H s 10 4.599098 1 C s
65 -3.086524 3 H s 71 2.160064 3 H py
12 1.860262 1 C py 70 -1.797757 3 H px
11 -1.757947 1 C px 6 1.568596 1 C s
72 -1.342740 3 H pz 8 1.282592 1 C py
Vector 69 Occ=0.000000D+00 E= 2.245161D+00
MO Center= 6.2D-02, -5.2D-02, 3.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.305034 2 Cl py 89 -1.270018 4 Cl py
41 1.231122 2 Cl py 86 1.197876 4 Cl py
47 0.729391 2 Cl py 92 0.715263 4 Cl py
88 -0.618280 4 Cl px 85 0.587035 4 Cl px
43 -0.559047 2 Cl px 40 0.530541 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.263046D+00
MO Center= 1.7D-01, -6.4D-02, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.415646 4 Cl px 85 1.318826 4 Cl px
45 1.005061 2 Cl pz 91 0.905698 4 Cl px
42 -0.891382 2 Cl pz 40 -0.850045 2 Cl px
43 0.850955 2 Cl px 44 0.686328 2 Cl py
46 -0.627899 2 Cl px 41 -0.607874 2 Cl py
Vector 71 Occ=0.000000D+00 E= 2.300271D+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
----- ------------ --------------- ----- ------------ ---------------
89 1.422625 4 Cl py 86 -1.276293 4 Cl py
44 -1.107796 2 Cl py 41 1.031985 2 Cl py
45 1.001071 2 Cl pz 42 -0.843264 2 Cl pz
92 -0.818159 4 Cl py 47 0.670768 2 Cl py
48 -0.545877 2 Cl pz 80 0.497747 4 Cl py
Vector 72 Occ=0.000000D+00 E= 2.314699D+00
MO Center= 1.4D-01, -4.9D-02, 7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.239795 4 Cl px 85 -1.124067 4 Cl px
45 1.085657 2 Cl pz 42 -1.033894 2 Cl pz
64 0.861627 3 H s 43 0.773566 2 Cl px
91 -0.691421 4 Cl px 48 -0.664329 2 Cl pz
40 -0.640849 2 Cl px 89 -0.618223 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.363336D+00
MO Center= 1.5D-01, -9.5D-02, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.204631 4 Cl pz 43 -1.016145 2 Cl px
87 -1.012045 4 Cl pz 40 0.859991 2 Cl px
44 0.603945 2 Cl py 13 0.598731 1 C pz
93 -0.590594 4 Cl pz 41 -0.514565 2 Cl py
49 -0.500467 2 Cl s 94 0.499666 4 Cl s
Vector 74 Occ=0.000000D+00 E= 2.373968D+00
MO Center= 1.0D-01, -3.1D-02, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.520616 1 C s 64 1.233046 3 H s
43 0.711261 2 Cl px 90 0.672550 4 Cl pz
40 -0.594575 2 Cl px 66 -0.573390 3 H s
87 -0.564634 4 Cl pz 65 -0.559138 3 H s
98 0.535452 4 Cl d -2 55 -0.442098 2 Cl d 0
Vector 75 Occ=0.000000D+00 E= 2.387269D+00
MO Center= 1.9D-01, -9.1D-02, 9.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.655809 4 Cl d 2 54 0.536832 2 Cl d -1
64 0.458038 3 H s 57 0.434584 2 Cl d 2
107 -0.428797 4 Cl d 2 66 -0.397934 3 H s
59 -0.361243 2 Cl d -1 98 0.347510 4 Cl d -2
10 -0.323394 1 C s 43 -0.313843 2 Cl px
Vector 76 Occ=0.000000D+00 E= 2.392254D+00
MO Center= 6.8D-02, -3.0D-02, 5.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.663791 2 Cl d -1 98 -0.555926 4 Cl d -2
102 -0.478082 4 Cl d 2 59 -0.421126 2 Cl d -1
44 0.410397 2 Cl py 89 -0.399239 4 Cl py
103 0.361451 4 Cl d -2 41 -0.355870 2 Cl py
86 0.346949 4 Cl py 107 0.309473 4 Cl d 2
Vector 77 Occ=0.000000D+00 E= 2.404469D+00
MO Center= 1.1D-01, -6.0D-02, 6.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.127751 2 Cl s 94 -1.126741 4 Cl s
17 0.859810 1 C pz 90 -0.832803 4 Cl pz
45 -0.671133 2 Cl pz 87 0.594957 4 Cl pz
43 0.534645 2 Cl px 102 0.524899 4 Cl d 2
42 0.501434 2 Cl pz 57 -0.477371 2 Cl d 2
Vector 78 Occ=0.000000D+00 E= 2.445157D+00
MO Center= 8.2D-02, 2.4D-02, 3.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.257290 1 C s 49 -1.203939 2 Cl s
94 -1.204056 4 Cl s 90 -0.973588 4 Cl pz
15 0.769157 1 C px 87 0.750083 4 Cl pz
43 -0.738800 2 Cl px 45 0.607495 2 Cl pz
64 -0.604146 3 H s 40 0.561610 2 Cl px
Vector 79 Occ=0.000000D+00 E= 2.487503D+00
MO Center= 1.2D-01, -6.4D-02, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.659413 4 Cl d -1 104 -0.595266 4 Cl d -1
53 -0.508931 2 Cl d -2 57 -0.497305 2 Cl d 2
58 0.444670 2 Cl d -2 62 0.439709 2 Cl d 2
24 -0.413121 1 C d -1 101 -0.360403 4 Cl d 1
89 0.299345 4 Cl py 106 0.295351 4 Cl d 1
Vector 80 Occ=0.000000D+00 E= 2.522060D+00
MO Center= 4.1D-02, -7.1D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.542291 1 C s 64 0.997926 3 H s
99 -0.698085 4 Cl d -1 104 0.591781 4 Cl d -1
65 -0.511164 3 H s 66 -0.504397 3 H s
53 -0.496630 2 Cl d -2 10 -0.446968 1 C s
54 0.444811 2 Cl d -1 12 0.434693 1 C py
Vector 81 Occ=0.000000D+00 E= 2.529446D+00
MO Center= 2.4D-03, 1.2D-01, -2.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.891485 1 C s 64 1.783417 3 H s
49 -0.721886 2 Cl s 94 -0.722487 4 Cl s
101 -0.615982 4 Cl d 1 7 0.600394 1 C px
63 -0.602728 3 H s 65 -0.594075 3 H s
106 0.580062 4 Cl d 1 10 -0.539666 1 C s
Vector 82 Occ=0.000000D+00 E= 2.564962D+00
MO Center= 1.5D-01, -5.0D-02, 8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.760115 2 Cl s 94 -0.760164 4 Cl s
55 -0.624836 2 Cl d 0 101 0.573365 4 Cl d 1
60 0.525368 2 Cl d 0 48 0.522140 2 Cl pz
17 0.499072 1 C pz 106 -0.476466 4 Cl d 1
61 0.448001 2 Cl d 1 56 -0.429196 2 Cl d 1
Vector 83 Occ=0.000000D+00 E= 2.690825D+00
MO Center= -1.0D-01, 1.1D-02, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.066076 1 C pz 33 1.802199 2 Cl s
78 -1.800875 4 Cl s 90 1.188161 4 Cl pz
11 -0.954579 1 C px 43 -0.898282 2 Cl px
105 -0.819756 4 Cl d 0 87 -0.743350 4 Cl pz
93 0.707126 4 Cl pz 46 -0.695551 2 Cl px
Vector 84 Occ=0.000000D+00 E= 2.716607D+00
MO Center= -5.1D-01, 2.0D-01, -2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.188699 1 C py 10 -0.940481 1 C s
4 -0.933624 1 C py 7 0.858521 1 C px
3 -0.758094 1 C px 11 -0.653778 1 C px
12 -0.641804 1 C py 16 0.533415 1 C py
33 0.452521 2 Cl s 78 0.454521 4 Cl s
Vector 85 Occ=0.000000D+00 E= 2.734730D+00
MO Center= -5.9D-01, 3.2D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.342852 3 H s 14 1.979022 1 C s
10 -1.514130 1 C s 12 -1.401480 1 C py
66 -1.300588 3 H s 11 1.247287 1 C px
63 -1.198774 3 H s 13 0.908875 1 C pz
16 0.781227 1 C py 70 0.777068 3 H px
Vector 86 Occ=0.000000D+00 E= 2.919330D+00
MO Center= -2.9D-01, 9.9D-02, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.077323 1 C s 33 -2.650120 2 Cl s
78 -2.650727 4 Cl s 14 -2.256704 1 C s
64 -2.116569 3 H s 90 1.924685 4 Cl pz
43 1.474490 2 Cl px 87 -1.090467 4 Cl pz
45 -1.009149 2 Cl pz 105 -0.888568 4 Cl d 0
Vector 87 Occ=0.000000D+00 E= 3.178460D+00
MO Center= -6.8D-01, 3.3D-01, -3.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.251022 3 H s 10 -1.536871 1 C s
23 0.800577 1 C d -2 18 -0.694527 1 C d -2
7 0.655783 1 C px 65 -0.622043 3 H s
66 -0.552071 3 H s 22 0.520260 1 C d 2
16 0.504449 1 C py 26 0.488397 1 C d 1
Vector 88 Occ=0.000000D+00 E= 3.223428D+00
MO Center= -6.7D-01, 3.0D-01, -3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.887997 3 H s 10 -1.641318 1 C s
14 1.443203 1 C s 11 1.014176 1 C px
8 -0.845854 1 C py 22 -0.772288 1 C d 2
66 -0.722589 3 H s 12 -0.713720 1 C py
27 0.685157 1 C d 2 13 0.637662 1 C pz
Vector 89 Occ=0.000000D+00 E= 3.253946D+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
----- ------------ --------------- ----- ------------ ---------------
33 1.713526 2 Cl s 78 -1.713351 4 Cl s
9 1.645927 1 C pz 90 1.392130 4 Cl pz
43 -1.104294 2 Cl px 13 1.067121 1 C pz
25 0.957785 1 C d 0 5 -0.945363 1 C pz
45 0.769908 2 Cl pz 7 -0.760116 1 C px
Vector 90 Occ=0.000000D+00 E= 3.287452D+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
----- ------------ --------------- ----- ------------ ---------------
33 1.359696 2 Cl s 78 -1.359541 4 Cl s
9 1.089572 1 C pz 13 1.076650 1 C pz
90 0.952323 4 Cl pz 26 -0.747631 1 C d 1
43 -0.738043 2 Cl px 19 -0.666203 1 C d -1
5 -0.638454 1 C pz 25 0.579293 1 C d 0
Vector 91 Occ=0.000000D+00 E= 3.360735D+00
MO Center= -5.9D-01, 1.7D-01, -3.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.703068 3 H s 7 1.078773 1 C px
26 1.054220 1 C d 1 8 -0.989579 1 C py
14 0.908577 1 C s 25 0.863973 1 C d 0
9 0.733283 1 C pz 20 -0.647095 1 C d 0
21 -0.627736 1 C d 1 10 -0.610523 1 C s
Vector 92 Occ=0.000000D+00 E= 3.470516D+00
MO Center= -5.9D-01, 2.9D-01, -3.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.696964 1 C px 64 1.612327 3 H s
8 -1.422443 1 C py 33 -1.332374 2 Cl s
78 -1.332370 4 Cl s 14 -1.214434 1 C s
90 1.168841 4 Cl pz 65 1.130859 3 H s
9 1.120380 1 C pz 71 -0.889451 3 H py
Vector 93 Occ=0.000000D+00 E= 3.480648D+00
MO Center= -5.5D-01, 2.0D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.943113 1 C pz 20 0.756608 1 C d 0
25 -0.598154 1 C d 0 21 -0.531590 1 C d 1
90 0.482855 4 Cl pz 87 -0.455317 4 Cl pz
7 -0.433240 1 C px 43 -0.422945 2 Cl px
5 -0.402342 1 C pz 105 -0.396304 4 Cl d 0
Vector 94 Occ=0.000000D+00 E= 3.926547D+00
MO Center= -1.1D+00, 8.3D-01, -7.2D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.844997 3 H px 68 0.822440 3 H py
70 -0.717854 3 H px 14 0.700230 1 C s
71 -0.654102 3 H py 22 0.406884 1 C d 2
27 -0.371572 1 C d 2 49 -0.370814 2 Cl s
94 -0.371212 4 Cl s 12 0.354954 1 C py
Vector 95 Occ=0.000000D+00 E= 3.996131D+00
MO Center= -1.2D+00, 8.2D-01, -7.3D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.095473 1 C pz 69 1.078299 3 H pz
72 -1.048736 3 H pz 33 0.569670 2 Cl s
78 -0.569715 4 Cl s 11 -0.505881 1 C px
49 0.497868 2 Cl s 67 -0.498228 3 H px
94 -0.497657 4 Cl s 70 0.484567 3 H px
Vector 96 Occ=0.000000D+00 E= 4.681207D+00
MO Center= -1.0D+00, 6.8D-01, -6.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.714039 1 C s 65 -1.282027 3 H s
68 -0.884840 3 H py 67 0.750410 3 H px
18 0.581718 1 C d -2 7 0.574605 1 C px
69 0.556608 3 H pz 33 -0.526760 2 Cl s
78 -0.526843 4 Cl s 8 -0.498356 1 C py
Vector 97 Occ=0.000000D+00 E= 9.898163D+00
MO Center= 1.5D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.359147 1 C s 31 2.250959 2 Cl s
76 2.247832 4 Cl s 30 -1.894827 2 Cl s
75 -1.892201 4 Cl s 32 -1.460966 2 Cl s
77 -1.458973 4 Cl s 49 -1.401821 2 Cl s
94 -1.399904 4 Cl s 33 1.388388 2 Cl s
Vector 98 Occ=0.000000D+00 E= 9.949012D+00
MO Center= 1.4D-01, -6.6D-02, 8.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.258233 2 Cl s 76 -2.261350 4 Cl s
30 -1.895705 2 Cl s 75 1.898327 4 Cl s
32 -1.442877 2 Cl s 77 1.444903 4 Cl s
49 -1.401892 2 Cl s 94 1.403834 4 Cl s
33 1.174030 2 Cl s 78 -1.175947 4 Cl s
Vector 99 Occ=0.000000D+00 E= 2.362881D+01
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.191733 1 C s 1 2.020322 1 C s
64 -0.674303 3 H s 6 0.647901 1 C s
11 -0.253299 1 C px 84 -0.239536 4 Cl pz
81 -0.231074 4 Cl pz 8 0.225828 1 C py
12 0.201696 1 C py 71 0.195873 3 H py
Vector 100 Occ=0.000000D+00 E= 2.588528D+01
MO Center= 1.5D-01, -6.4D-02, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.246130 2 Cl py 35 2.222833 2 Cl py
83 2.220606 4 Cl py 80 2.197570 4 Cl py
41 -1.575699 2 Cl py 86 -1.557674 4 Cl py
82 0.978762 4 Cl px 79 0.968636 4 Cl px
37 0.938030 2 Cl px 34 0.928322 2 Cl px
Vector 101 Occ=0.000000D+00 E= 2.591239D+01
MO Center= 1.4D-01, -6.1D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.322484 4 Cl px 79 2.298869 4 Cl px
85 -1.632069 4 Cl px 37 -1.533290 2 Cl px
39 -1.527515 2 Cl pz 34 -1.517788 2 Cl px
36 -1.511889 2 Cl pz 38 -1.111077 2 Cl py
35 -1.099853 2 Cl py 40 1.077720 2 Cl px
Vector 102 Occ=0.000000D+00 E= 2.598931D+01
MO Center= 1.4D-01, -5.6D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.332271 4 Cl py 80 2.310335 4 Cl py
38 -1.945870 2 Cl py 35 -1.927522 2 Cl py
86 -1.650471 4 Cl py 39 1.469528 2 Cl pz
36 1.455716 2 Cl pz 41 1.375512 2 Cl py
42 -1.041656 2 Cl pz 89 0.888367 4 Cl py
Vector 103 Occ=0.000000D+00 E= 2.610108D+01
MO Center= 1.5D-01, -6.4D-02, 8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.238254 4 Cl px 79 2.219542 4 Cl px
39 1.922134 2 Cl pz 36 1.905926 2 Cl pz
85 -1.598247 4 Cl px 37 1.407412 2 Cl px
34 1.395807 2 Cl px 42 -1.369611 2 Cl pz
40 -1.008461 2 Cl px 83 -0.980427 4 Cl py
Vector 104 Occ=0.000000D+00 E= 2.677900D+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
----- ------------ --------------- ----- ------------ ---------------
81 2.477680 4 Cl pz 84 2.481695 4 Cl pz
34 -1.932778 2 Cl px 37 -1.935850 2 Cl px
87 -1.888762 4 Cl pz 40 1.473455 2 Cl px
90 1.323825 4 Cl pz 36 1.228500 2 Cl pz
39 1.230504 2 Cl pz 43 -1.028769 2 Cl px
Vector 105 Occ=0.000000D+00 E= 2.734498D+01
MO Center= 1.3D-01, -5.4D-02, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.514869 4 Cl pz 84 2.507278 4 Cl pz
87 -1.974088 4 Cl pz 10 1.928442 1 C s
34 1.817966 2 Cl px 37 1.812366 2 Cl px
36 -1.560345 2 Cl pz 39 -1.555796 2 Cl pz
90 1.479255 4 Cl pz 40 -1.429054 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.160021D+02
MO Center= 1.4D-01, -6.1D-02, 7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.357064 2 Cl s 74 1.355511 4 Cl s
28 -1.091326 2 Cl s 73 -1.090077 4 Cl s
30 -1.029040 2 Cl s 75 -1.027862 4 Cl s
31 0.703012 2 Cl s 76 0.702204 4 Cl s
14 0.546376 1 C s 32 -0.335433 2 Cl s
Vector 107 Occ=0.000000D+00 E= 2.160516D+02
MO Center= 1.4D-01, -6.0D-02, 8.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.355902 2 Cl s 74 -1.357454 4 Cl s
28 -1.090161 2 Cl s 73 1.091409 4 Cl s
30 -1.029775 2 Cl s 75 1.030953 4 Cl s
31 0.705415 2 Cl s 76 -0.706219 4 Cl s
32 -0.331262 2 Cl s 77 0.331646 4 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.027054D+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
----- ------------ --------------- ----- ------------ ---------------
29 0.654115 2 Cl s 28 0.411410 2 Cl s
Vector 2 Occ=1.000000D+00 E=-1.027054D+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
----- ------------ --------------- ----- ------------ ---------------
74 0.654115 4 Cl s 73 0.411410 4 Cl s
Vector 3 Occ=1.000000D+00 E=-1.065214D+01
MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.564031 1 C s 2 0.464148 1 C s
Vector 4 Occ=1.000000D+00 E=-9.847571D+00
MO Center= 7.2D-01, -3.6D-01, -1.2D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.610470 2 Cl s 30 0.491853 2 Cl s
29 -0.324334 2 Cl s 28 -0.120876 2 Cl s
76 -0.082543 4 Cl s 75 -0.066616 4 Cl s
32 0.049935 2 Cl s 74 0.043907 4 Cl s
Vector 5 Occ=1.000000D+00 E=-9.847510D+00
MO Center= -4.4D-01, 2.4D-01, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.610495 4 Cl s 75 0.491844 4 Cl s
74 -0.324333 4 Cl s 73 -0.120877 4 Cl s
31 0.082735 2 Cl s 30 0.066544 2 Cl s
77 0.049940 4 Cl s 29 -0.043901 2 Cl s
Vector 6 Occ=1.000000D+00 E=-7.572936D+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
----- ------------ --------------- ----- ------------ ---------------
34 0.932197 2 Cl px 36 -0.677466 2 Cl pz
35 -0.452605 2 Cl py 37 0.252707 2 Cl px
39 -0.183653 2 Cl pz 38 -0.122694 2 Cl py
40 0.034908 2 Cl px 42 -0.025304 2 Cl pz
Vector 7 Occ=1.000000D+00 E=-7.572879D+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
----- ------------ --------------- ----- ------------ ---------------
81 1.237122 4 Cl pz 84 0.335368 4 Cl pz
79 0.048261 4 Cl px 87 0.046223 4 Cl pz
Vector 8 Occ=1.000000D+00 E=-7.565791D+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
----- ------------ --------------- ----- ------------ ---------------
36 1.034815 2 Cl pz 34 0.572480 2 Cl px
35 -0.369821 2 Cl py 39 0.280391 2 Cl pz
37 0.155117 2 Cl px 38 -0.100206 2 Cl py
42 0.037257 2 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.565732D+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
----- ------------ --------------- ----- ------------ ---------------
79 1.068792 4 Cl px 80 -0.625599 4 Cl py
82 0.289597 4 Cl px 83 -0.169511 4 Cl py
81 -0.040654 4 Cl pz 85 0.038498 4 Cl px
Vector 10 Occ=1.000000D+00 E=-7.564599D+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
----- ------------ --------------- ----- ------------ ---------------
35 1.092227 2 Cl py 34 0.580370 2 Cl px
38 0.295920 2 Cl py 37 0.157241 2 Cl px
36 0.069221 2 Cl pz 41 0.039658 2 Cl py
Vector 11 Occ=1.000000D+00 E=-7.564539D+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
----- ------------ --------------- ----- ------------ ---------------
80 1.069316 4 Cl py 79 0.624860 4 Cl px
83 0.289713 4 Cl py 82 0.169295 4 Cl px
86 0.038879 4 Cl py 81 -0.026343 4 Cl pz
Vector 12 Occ=1.000000D+00 E=-1.018378D+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
----- ------------ --------------- ----- ------------ ---------------
32 0.365121 2 Cl s 77 0.364660 4 Cl s
33 0.326389 2 Cl s 78 0.325932 4 Cl s
6 0.251145 1 C s 31 -0.247309 2 Cl s
76 -0.246991 4 Cl s 30 -0.122213 2 Cl s
14 0.121477 1 C s 75 -0.122054 4 Cl s
Vector 13 Occ=1.000000D+00 E=-9.474760D-01
MO Center= 3.5D-02, -2.2D-02, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.437036 2 Cl s 77 -0.437418 4 Cl s
33 0.392456 2 Cl s 78 -0.392748 4 Cl s
31 -0.291761 2 Cl s 76 0.292010 4 Cl s
30 -0.144613 2 Cl s 75 0.144736 4 Cl s
9 -0.090225 1 C pz 29 0.073576 2 Cl s
Vector 14 Occ=1.000000D+00 E=-7.044843D-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 0.367451 1 C s 10 0.291011 1 C s
33 -0.268619 2 Cl s 78 -0.268603 4 Cl s
32 -0.241426 2 Cl s 77 -0.241479 4 Cl s
64 0.164045 3 H s 31 0.156791 2 Cl s
76 0.156818 4 Cl s 90 -0.143576 4 Cl pz
Vector 15 Occ=1.000000D+00 E=-5.540356D-01
MO Center= -3.4D-01, 2.0D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.240757 2 Cl pz 90 -0.210224 4 Cl pz
64 -0.178974 3 H s 7 0.173664 1 C px
36 -0.153382 2 Cl pz 8 -0.138280 1 C py
81 0.132898 4 Cl pz 63 -0.125615 3 H s
33 -0.121237 2 Cl s 78 -0.121032 4 Cl s
Vector 16 Occ=1.000000D+00 E=-5.244994D-01
MO Center= 3.2D-02, -2.7D-02, 2.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.319708 4 Cl pz 43 0.295570 2 Cl px
9 0.209474 1 C pz 81 0.204762 4 Cl pz
34 -0.187631 2 Cl px 33 0.158162 2 Cl s
78 -0.158534 4 Cl s 87 -0.151566 4 Cl pz
40 0.138423 2 Cl px 5 0.129334 1 C pz
Vector 17 Occ=1.000000D+00 E=-4.585041D-01
MO Center= -2.0D-03, -2.6D-02, 2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.294608 2 Cl py 89 0.268844 4 Cl py
88 0.233143 4 Cl px 43 0.184360 2 Cl px
35 -0.178058 2 Cl py 47 0.165441 2 Cl py
80 -0.162685 4 Cl py 92 0.149713 4 Cl py
79 -0.143129 4 Cl px 41 0.131598 2 Cl py
Vector 18 Occ=1.000000D+00 E=-4.052006D-01
MO Center= 1.2D-02, 5.0D-03, -7.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.277002 4 Cl px 43 0.231091 2 Cl px
89 -0.226107 4 Cl py 45 0.220377 2 Cl pz
44 -0.206307 2 Cl py 91 0.182813 4 Cl px
79 -0.170573 4 Cl px 48 0.157952 2 Cl pz
92 -0.148803 4 Cl py 34 -0.143472 2 Cl px
Vector 19 Occ=1.000000D+00 E=-4.022557D-01
MO Center= 1.1D-01, -3.5D-02, 7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.407958 4 Cl py 44 0.371365 2 Cl py
92 -0.263475 4 Cl py 80 0.247972 4 Cl py
47 0.240354 2 Cl py 35 -0.224959 2 Cl py
86 -0.187172 4 Cl py 41 0.169661 2 Cl py
45 -0.127140 2 Cl pz 43 0.111916 2 Cl px
Vector 20 Occ=1.000000D+00 E=-3.949419D-01
MO Center= 8.4D-02, -5.3D-02, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.400344 4 Cl px 45 0.378467 2 Cl pz
91 -0.267411 4 Cl px 48 0.247500 2 Cl pz
79 0.240227 4 Cl px 36 -0.231099 2 Cl pz
85 -0.181692 4 Cl px 42 0.175713 2 Cl pz
43 0.166504 2 Cl px 90 0.124654 4 Cl pz
Vector 21 Occ=0.000000D+00 E=-5.391700D-02
MO Center= -5.4D-01, -1.5D-02, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.395877 1 C py 16 0.397301 1 C py
11 0.274006 1 C px 14 -0.272614 1 C s
8 0.263249 1 C py 47 -0.190067 2 Cl py
92 -0.190574 4 Cl py 15 0.182517 1 C px
4 0.177501 1 C py 7 0.174278 1 C px
Vector 22 Occ=0.000000D+00 E= 1.053704D-02
MO Center= -1.3D+00, 1.3D+00, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 3.281035 3 H s 15 1.126265 1 C px
49 -1.033191 2 Cl s 94 -1.030454 4 Cl s
16 -0.969682 1 C py 17 0.748763 1 C pz
97 0.403911 4 Cl pz 52 -0.394053 2 Cl pz
10 -0.391559 1 C s 50 0.247444 2 Cl px
Vector 23 Occ=0.000000D+00 E= 2.615785D-02
MO Center= 3.7D-01, -1.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.120469 1 C s 49 -3.245154 2 Cl s
94 -3.214094 4 Cl s 97 1.649353 4 Cl pz
15 1.537012 1 C px 50 1.193159 2 Cl px
52 -1.044161 2 Cl pz 17 0.810860 1 C pz
51 -0.531116 2 Cl py 16 -0.483810 1 C py
Vector 24 Occ=0.000000D+00 E= 3.822609D-02
MO Center= 1.3D-01, -2.4D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -3.518475 4 Cl s 49 3.483818 2 Cl s
17 2.674795 1 C pz 97 1.850277 4 Cl pz
50 -1.489385 2 Cl px 15 -1.223651 1 C px
52 0.913083 2 Cl pz 16 0.630102 1 C py
51 0.603164 2 Cl py 93 -0.318461 4 Cl pz
Vector 25 Occ=0.000000D+00 E= 5.717013D-02
MO Center= -1.8D-02, -5.1D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.104415 1 C s 66 -1.856528 3 H s
10 -0.883210 1 C s 49 -0.709657 2 Cl s
94 -0.710664 4 Cl s 51 -0.653761 2 Cl py
96 -0.610855 4 Cl py 50 0.458415 2 Cl px
97 0.430648 4 Cl pz 95 0.377539 4 Cl px
Vector 26 Occ=0.000000D+00 E= 6.230419D-02
MO Center= 1.9D-01, 2.7D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.376595 1 C s 49 -0.596003 2 Cl s
94 -0.586309 4 Cl s 95 0.586203 4 Cl px
50 0.581245 2 Cl px 15 0.462906 1 C px
51 0.422491 2 Cl py 96 0.418267 4 Cl py
10 -0.407398 1 C s 46 -0.383598 2 Cl px
Vector 27 Occ=0.000000D+00 E= 8.560543D-02
MO Center= -3.6D-01, 1.2D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.884816 1 C pz 50 0.824620 2 Cl px
95 -0.804981 4 Cl px 49 0.754925 2 Cl s
94 -0.739998 4 Cl s 97 -0.476456 4 Cl pz
52 0.441106 2 Cl pz 15 -0.416218 1 C px
91 0.390244 4 Cl px 51 -0.341654 2 Cl py
Vector 28 Occ=0.000000D+00 E= 9.247933D-02
MO Center= -1.4D-01, 3.3D-02, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.231462 1 C s 49 -5.312092 2 Cl s
94 -5.319868 4 Cl s 15 3.309913 1 C px
17 1.853923 1 C pz 52 -1.437721 2 Cl pz
16 -1.357221 1 C py 95 -1.004087 4 Cl px
97 0.799982 4 Cl pz 96 0.667413 4 Cl py
Vector 29 Occ=0.000000D+00 E= 9.574011D-02
MO Center= 1.2D-01, -1.0D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.339068 2 Cl py 96 -1.314705 4 Cl py
95 -0.583920 4 Cl px 47 -0.553310 2 Cl py
50 0.540796 2 Cl px 92 0.537937 4 Cl py
91 0.223415 4 Cl px 46 -0.194117 2 Cl px
97 0.104369 4 Cl pz 41 -0.067657 2 Cl py
Vector 30 Occ=0.000000D+00 E= 1.072395D-01
MO Center= -2.8D-01, 5.1D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -2.841515 3 H s 49 2.621580 2 Cl s
94 2.606798 4 Cl s 15 -2.372536 1 C px
14 -1.116813 1 C s 17 -1.033534 1 C pz
96 1.022516 4 Cl py 51 0.951795 2 Cl py
10 -0.939858 1 C s 48 0.656308 2 Cl pz
Vector 31 Occ=0.000000D+00 E= 1.143578D-01
MO Center= -8.7D-01, -5.2D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.009361 1 C s 15 -1.274576 1 C px
49 -1.104464 2 Cl s 94 -1.064570 4 Cl s
95 1.017872 4 Cl px 10 0.958084 1 C s
16 -0.892884 1 C py 65 -0.885784 3 H s
51 0.844578 2 Cl py 66 -0.737480 3 H s
Vector 32 Occ=0.000000D+00 E= 1.185622D-01
MO Center= -4.7D-01, 1.6D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.168354 1 C pz 94 -3.724635 4 Cl s
49 3.701976 2 Cl s 15 -1.926341 1 C px
95 1.672736 4 Cl px 52 -1.540244 2 Cl pz
16 0.985421 1 C py 50 -0.892904 2 Cl px
96 -0.684323 4 Cl py 93 0.637440 4 Cl pz
Vector 33 Occ=0.000000D+00 E= 1.462553D-01
MO Center= 4.0D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -1.138546 4 Cl px 13 1.115693 1 C pz
17 -1.066562 1 C pz 52 1.006855 2 Cl pz
46 -0.964401 2 Cl px 93 0.944392 4 Cl pz
50 0.654401 2 Cl px 49 0.575710 2 Cl s
94 -0.565229 4 Cl s 11 -0.515608 1 C px
Vector 34 Occ=0.000000D+00 E= 1.477086D-01
MO Center= -9.3D-01, 8.7D-01, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.667704 1 C s 66 -7.867760 3 H s
16 4.506704 1 C py 49 -2.652374 2 Cl s
94 -2.655731 4 Cl s 65 -1.919626 3 H s
17 -1.896990 1 C pz 15 -1.778667 1 C px
51 -1.610617 2 Cl py 97 1.386449 4 Cl pz
Vector 35 Occ=0.000000D+00 E= 1.666668D-01
MO Center= -3.8D-02, -2.2D-02, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.244203 1 C s 49 -9.969459 2 Cl s
94 -9.957601 4 Cl s 15 3.722429 1 C px
97 3.359575 4 Cl pz 50 2.519128 2 Cl px
17 2.210078 1 C pz 52 -2.133102 2 Cl pz
16 -2.086848 1 C py 66 1.838001 3 H s
Vector 36 Occ=0.000000D+00 E= 2.044325D-01
MO Center= -3.7D-01, 1.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.022625 2 Cl s 94 -12.028397 4 Cl s
17 7.309590 1 C pz 97 3.692091 4 Cl pz
50 -3.441352 2 Cl px 15 -3.374348 1 C px
16 1.735630 1 C py 51 1.362684 2 Cl py
95 1.195484 4 Cl px 52 1.176226 2 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.138806D-01
MO Center= -9.2D-01, 6.5D-01, -5.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.537869 3 H s 16 -2.913287 1 C py
49 -2.009272 2 Cl s 94 -2.013128 4 Cl s
10 -1.953065 1 C s 15 1.858431 1 C px
66 1.791510 3 H s 17 1.551462 1 C pz
11 1.176785 1 C px 12 -1.075361 1 C py
Vector 38 Occ=0.000000D+00 E= 3.910333D-01
MO Center= 1.4D-01, 1.3D-02, 6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.965460 1 C s 65 -2.398565 3 H s
16 1.596980 1 C py 66 -1.470929 3 H s
49 -1.139593 2 Cl s 94 -1.142907 4 Cl s
93 -1.090581 4 Cl pz 97 1.091443 4 Cl pz
50 0.953177 2 Cl px 46 -0.934240 2 Cl px
Vector 39 Occ=0.000000D+00 E= 4.075867D-01
MO Center= -4.6D-02, 1.3D-01, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.232094 4 Cl pz 17 1.223667 1 C pz
52 -1.070683 2 Cl pz 97 -0.955999 4 Cl pz
48 0.942772 2 Cl pz 46 -0.830101 2 Cl px
15 -0.563167 1 C px 95 0.526462 4 Cl px
90 -0.458174 4 Cl pz 50 0.406707 2 Cl px
Vector 40 Occ=0.000000D+00 E= 4.209449D-01
MO Center= 1.7D-02, -1.2D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.656062 2 Cl py 92 -0.486771 4 Cl py
17 0.481630 1 C pz 51 -0.466391 2 Cl py
95 0.442399 4 Cl px 91 -0.408380 4 Cl px
93 0.374320 4 Cl pz 52 -0.364653 2 Cl pz
48 0.331407 2 Cl pz 104 -0.327870 4 Cl d -1
Vector 41 Occ=0.000000D+00 E= 4.494892D-01
MO Center= 3.8D-02, 1.8D-01, -2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.608565 2 Cl s 94 -1.611602 4 Cl s
15 1.564135 1 C px 14 1.528126 1 C s
16 -1.389858 1 C py 92 -1.208899 4 Cl py
48 1.063615 2 Cl pz 17 1.052611 1 C pz
52 -1.056716 2 Cl pz 65 1.051796 3 H s
Vector 42 Occ=0.000000D+00 E= 4.528265D-01
MO Center= 2.7D-01, -1.8D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.784449 1 C s 49 -1.318834 2 Cl s
94 -1.322506 4 Cl s 91 1.195403 4 Cl px
15 1.150950 1 C px 46 0.993255 2 Cl px
47 0.859708 2 Cl py 95 -0.859868 4 Cl px
92 0.754050 4 Cl py 51 -0.631675 2 Cl py
Vector 43 Occ=0.000000D+00 E= 4.610629D-01
MO Center= 6.8D-02, -3.7D-02, 8.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.862223 1 C s 93 1.580461 4 Cl pz
48 -1.157572 2 Cl pz 46 0.893270 2 Cl px
47 -0.837554 2 Cl py 14 0.804848 1 C s
49 -0.756547 2 Cl s 33 -0.720437 2 Cl s
78 -0.692351 4 Cl s 94 -0.689160 4 Cl s
Vector 44 Occ=0.000000D+00 E= 4.625107D-01
MO Center= -2.0D-01, 1.2D-01, -9.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.402154 2 Cl pz 94 -1.375045 4 Cl s
49 1.353963 2 Cl s 13 1.130316 1 C pz
91 -0.948587 4 Cl px 93 0.913290 4 Cl pz
95 0.789951 4 Cl px 17 0.655045 1 C pz
92 0.635819 4 Cl py 52 -0.613443 2 Cl pz
Vector 45 Occ=0.000000D+00 E= 4.679200D-01
MO Center= -8.9D-02, -1.2D-01, -1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.671223 1 C s 66 -2.908025 3 H s
65 -2.379877 3 H s 16 1.755453 1 C py
10 1.551464 1 C s 15 -1.113571 1 C px
46 1.023229 2 Cl px 17 -0.927787 1 C pz
49 -0.912397 2 Cl s 94 -0.913006 4 Cl s
Vector 46 Occ=0.000000D+00 E= 4.749679D-01
MO Center= 4.3D-01, -2.7D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.852858 1 C pz 93 1.587435 4 Cl pz
46 -1.528386 2 Cl px 47 1.191952 2 Cl py
78 -0.892827 4 Cl s 33 0.885351 2 Cl s
11 -0.851897 1 C px 92 -0.817394 4 Cl py
91 0.793200 4 Cl px 96 0.655159 4 Cl py
Vector 47 Occ=0.000000D+00 E= 4.844664D-01
MO Center= 1.5D-01, -2.4D-02, 7.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.231785 2 Cl px 91 -0.996117 4 Cl px
92 -0.835615 4 Cl py 95 0.743719 4 Cl px
50 -0.731477 2 Cl px 47 0.715762 2 Cl py
13 -0.603246 1 C pz 93 -0.589729 4 Cl pz
51 -0.565188 2 Cl py 96 0.557046 4 Cl py
Vector 48 Occ=0.000000D+00 E= 4.865374D-01
MO Center= -4.5D-02, 4.1D-02, -2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.541057 1 C s 49 -1.850550 2 Cl s
94 -1.856581 4 Cl s 65 -1.393378 3 H s
15 0.634522 1 C px 48 -0.575778 2 Cl pz
11 -0.527229 1 C px 92 0.454505 4 Cl py
91 -0.440217 4 Cl px 103 -0.438017 4 Cl d -2
Vector 49 Occ=0.000000D+00 E= 5.386825D-01
MO Center= 1.8D-01, -4.6D-02, 9.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.917415 4 Cl py 47 0.846978 2 Cl py
46 0.547667 2 Cl px 51 -0.543842 2 Cl py
96 0.520573 4 Cl py 59 0.459198 2 Cl d -1
44 -0.456391 2 Cl py 89 0.448590 4 Cl py
91 -0.403765 4 Cl px 49 -0.396355 2 Cl s
Vector 50 Occ=0.000000D+00 E= 5.405423D-01
MO Center= -1.9D-01, 5.3D-02, -9.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.438052 3 H s 16 -1.277307 1 C py
10 1.248491 1 C s 14 -1.198590 1 C s
64 -0.787451 3 H s 12 0.730934 1 C py
65 0.634034 3 H s 17 0.562651 1 C pz
15 0.558667 1 C px 94 -0.540474 4 Cl s
Vector 51 Occ=0.000000D+00 E= 5.468144D-01
MO Center= -4.7D-02, -2.5D-02, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.298835 2 Cl s 94 -3.297027 4 Cl s
13 2.400717 1 C pz 93 1.378758 4 Cl pz
17 1.226747 1 C pz 11 -1.107042 1 C px
33 0.934844 2 Cl s 78 -0.936239 4 Cl s
46 -0.931473 2 Cl px 48 0.846868 2 Cl pz
Vector 52 Occ=0.000000D+00 E= 5.734079D-01
MO Center= -8.7D-01, 5.2D-01, -5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.399754 3 H s 12 -2.351057 1 C py
11 1.969054 1 C px 49 -1.903913 2 Cl s
94 -1.904294 4 Cl s 13 1.467830 1 C pz
14 1.212601 1 C s 15 1.186124 1 C px
10 -1.026024 1 C s 16 -1.022558 1 C py
Vector 53 Occ=0.000000D+00 E= 5.959860D-01
MO Center= -8.1D-01, 1.5D-01, -4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.945080 1 C s 11 1.756839 1 C px
16 -0.844967 1 C py 49 -0.810132 2 Cl s
94 -0.809060 4 Cl s 12 0.681489 1 C py
13 0.649343 1 C pz 15 -0.631595 1 C px
47 -0.619000 2 Cl py 8 -0.612044 1 C py
Vector 54 Occ=0.000000D+00 E= 6.759282D-01
MO Center= -6.9D-01, 3.8D-01, -4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.901509 1 C s 66 2.568714 3 H s
64 -1.984570 3 H s 65 -1.939481 3 H s
14 -1.470976 1 C s 11 -1.205817 1 C px
49 -1.178820 2 Cl s 94 -1.178713 4 Cl s
12 1.094149 1 C py 6 -1.028433 1 C s
Vector 55 Occ=0.000000D+00 E= 7.084025D-01
MO Center= 5.9D-03, 2.2D-02, -2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.219525 1 C pz 91 1.016057 4 Cl px
48 -0.804243 2 Cl pz 46 -0.723136 2 Cl px
52 0.677253 2 Cl pz 95 -0.638491 4 Cl px
11 -0.562568 1 C px 106 0.544836 4 Cl d 1
60 -0.498426 2 Cl d 0 92 -0.435977 4 Cl py
Vector 56 Occ=0.000000D+00 E= 7.923358D-01
MO Center= -3.1D-01, 2.4D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.052473 1 C s 64 2.337519 3 H s
12 -2.240584 1 C py 66 -1.680521 3 H s
10 -1.608969 1 C s 16 1.410452 1 C py
13 0.977652 1 C pz 11 0.964092 1 C px
92 0.832481 4 Cl py 47 0.739151 2 Cl py
Vector 57 Occ=0.000000D+00 E= 8.008297D-01
MO Center= -2.8D-01, 1.2D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.564146 2 Cl s 94 -4.549975 4 Cl s
17 2.930572 1 C pz 33 -1.690108 2 Cl s
78 1.686435 4 Cl s 15 -1.357086 1 C px
13 -1.340901 1 C pz 50 -1.168192 2 Cl px
97 1.060282 4 Cl pz 16 0.698823 1 C py
Vector 58 Occ=0.000000D+00 E= 8.129890D-01
MO Center= -3.0D-01, -3.5D-02, -1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.785726 1 C s 94 -3.511646 4 Cl s
49 -3.490646 2 Cl s 15 1.307146 1 C px
16 -0.903616 1 C py 97 0.892319 4 Cl pz
6 0.877034 1 C s 10 -0.839195 1 C s
17 0.826461 1 C pz 78 0.798923 4 Cl s
Vector 59 Occ=0.000000D+00 E= 9.151710D-01
MO Center= -3.4D-01, 3.1D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.728549 1 C s 11 1.706387 1 C px
14 1.330050 1 C s 6 -1.204402 1 C s
49 -0.862870 2 Cl s 94 -0.861322 4 Cl s
13 0.794967 1 C pz 70 -0.780128 3 H px
33 -0.553924 2 Cl s 78 -0.555828 4 Cl s
Vector 60 Occ=0.000000D+00 E= 9.419426D-01
MO Center= -7.8D-01, 2.7D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.809794 1 C pz 49 1.111937 2 Cl s
94 -1.108647 4 Cl s 72 -0.900282 3 H pz
11 -0.835814 1 C px 24 -0.466323 1 C d -1
97 0.450707 4 Cl pz 33 0.432567 2 Cl s
78 -0.433570 4 Cl s 12 0.429561 1 C py
Vector 61 Occ=0.000000D+00 E= 1.015657D+00
MO Center= -4.0D-01, 2.2D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.069114 1 C s 49 -1.965625 2 Cl s
94 -1.964594 4 Cl s 64 -1.763194 3 H s
10 1.254578 1 C s 23 -1.155593 1 C d -2
11 -1.068400 1 C px 15 1.060604 1 C px
66 0.908077 3 H s 33 0.888216 2 Cl s
Vector 62 Occ=0.000000D+00 E= 1.110040D+00
MO Center= -2.2D-01, 2.3D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.009693 2 Cl s 94 -3.007139 4 Cl s
17 1.318546 1 C pz 32 1.281606 2 Cl s
77 -1.279331 4 Cl s 97 1.158604 4 Cl pz
33 -1.128061 2 Cl s 78 1.125435 4 Cl s
50 -0.958548 2 Cl px 13 0.774229 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.129628D+00
MO Center= -5.7D-01, 3.2D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.333662 1 C s 64 1.457238 3 H s
27 1.189247 1 C d 2 71 0.922705 3 H py
94 -0.897150 4 Cl s 49 -0.888237 2 Cl s
10 -0.849568 1 C s 12 -0.808545 1 C py
70 0.748274 3 H px 77 -0.741340 4 Cl s
Vector 64 Occ=0.000000D+00 E= 1.244812D+00
MO Center= -1.7D-01, 7.4D-02, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.620484 2 Cl s 78 -4.496300 4 Cl s
13 4.103896 1 C pz 49 -2.107855 2 Cl s
94 1.987377 4 Cl s 11 -1.930333 1 C px
93 1.828264 4 Cl pz 46 -1.601980 2 Cl px
17 -1.513123 1 C pz 32 -1.490575 2 Cl s
Vector 65 Occ=0.000000D+00 E= 1.245956D+00
MO Center= -3.1D-01, 1.6D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.949552 1 C s 10 -2.361132 1 C s
78 2.226017 4 Cl s 94 -2.134354 4 Cl s
49 -2.017611 2 Cl s 33 1.965872 2 Cl s
65 -1.538705 3 H s 77 -1.198279 4 Cl s
64 1.179603 3 H s 32 -1.115394 2 Cl s
Vector 66 Occ=0.000000D+00 E= 1.293774D+00
MO Center= -2.5D-01, 7.8D-02, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.799854 1 C s 33 -4.149653 2 Cl s
78 -4.155342 4 Cl s 14 -2.784636 1 C s
49 1.972310 2 Cl s 94 1.975467 4 Cl s
11 1.829711 1 C px 93 1.724910 4 Cl pz
25 1.340898 1 C d 0 46 1.332769 2 Cl px
Vector 67 Occ=0.000000D+00 E= 1.373987D+00
MO Center= -6.8D-01, 2.8D-01, -3.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.562681 1 C d 0 72 1.363202 3 H pz
24 -1.133769 1 C d -1 23 0.921994 1 C d -2
26 -0.843761 1 C d 1 90 0.813731 4 Cl pz
32 0.644410 2 Cl s 77 -0.644847 4 Cl s
70 -0.629420 3 H px 43 -0.605905 2 Cl px
Vector 68 Occ=0.000000D+00 E= 1.501110D+00
MO Center= -1.1D+00, 7.7D-01, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.668212 3 H s 10 4.487448 1 C s
65 -3.012334 3 H s 71 2.144617 3 H py
12 1.854125 1 C py 70 -1.801230 3 H px
11 -1.752303 1 C px 6 1.610541 1 C s
72 -1.340703 3 H pz 8 1.292949 1 C py
Vector 69 Occ=0.000000D+00 E= 2.253514D+00
MO Center= 6.4D-02, -4.9D-02, 3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.317325 2 Cl py 89 -1.280913 4 Cl py
41 1.243405 2 Cl py 86 1.210790 4 Cl py
47 0.733520 2 Cl py 92 0.721390 4 Cl py
88 -0.600000 4 Cl px 85 0.572808 4 Cl px
43 -0.540106 2 Cl px 40 0.519491 2 Cl px
Vector 70 Occ=0.000000D+00 E= 2.266193D+00
MO Center= 1.6D-01, -6.4D-02, 9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.437535 4 Cl px 85 1.340737 4 Cl px
45 1.079375 2 Cl pz 42 -0.952741 2 Cl pz
91 0.918428 4 Cl px 40 -0.834057 2 Cl px
43 0.822494 2 Cl px 48 -0.626666 2 Cl pz
46 -0.618425 2 Cl px 44 0.606626 2 Cl py
Vector 71 Occ=0.000000D+00 E= 2.304613D+00
MO Center= 2.3D-01, -3.7D-02, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.451411 4 Cl py 86 -1.304532 4 Cl py
44 -1.158196 2 Cl py 41 1.078081 2 Cl py
45 0.929948 2 Cl pz 92 -0.826751 4 Cl py
42 -0.780106 2 Cl pz 47 0.689392 2 Cl py
80 0.509544 4 Cl py 48 -0.504689 2 Cl pz
Vector 72 Occ=0.000000D+00 E= 2.316948D+00
MO Center= 1.5D-01, -5.2D-02, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.256733 4 Cl px 85 -1.139661 4 Cl px
45 1.089848 2 Cl pz 42 -1.037323 2 Cl pz
64 0.868684 3 H s 43 0.791640 2 Cl px
91 -0.698253 4 Cl px 48 -0.665052 2 Cl pz
40 -0.657692 2 Cl px 89 -0.606596 4 Cl py
Vector 73 Occ=0.000000D+00 E= 2.363254D+00
MO Center= 1.6D-01, -9.8D-02, 9.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.239487 4 Cl pz 43 -1.034490 2 Cl px
87 -1.038579 4 Cl pz 40 0.873776 2 Cl px
93 -0.618734 4 Cl pz 44 0.608246 2 Cl py
13 0.597607 1 C pz 49 -0.567848 2 Cl s
94 0.566644 4 Cl s 17 -0.517605 1 C pz
Vector 74 Occ=0.000000D+00 E= 2.379028D+00
MO Center= 1.1D-01, -3.2D-02, 5.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.391803 1 C s 64 1.122861 3 H s
43 0.756253 2 Cl px 90 0.720982 4 Cl pz
40 -0.628135 2 Cl px 87 -0.600653 4 Cl pz
65 -0.553768 3 H s 66 -0.536687 3 H s
98 0.499840 4 Cl d -2 55 -0.449627 2 Cl d 0
Vector 75 Occ=0.000000D+00 E= 2.394314D+00
MO Center= 1.9D-01, -9.6D-02, 9.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.629446 4 Cl d 2 54 0.552302 2 Cl d -1
64 0.533607 3 H s 66 -0.427044 3 H s
57 0.411289 2 Cl d 2 107 -0.411903 4 Cl d 2
98 0.396594 4 Cl d -2 59 -0.373451 2 Cl d -1
10 -0.339202 1 C s 89 -0.310035 4 Cl py
Vector 76 Occ=0.000000D+00 E= 2.398536D+00
MO Center= 6.4D-02, -2.9D-02, 5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.661280 2 Cl d -1 98 -0.555416 4 Cl d -2
102 -0.481218 4 Cl d 2 59 -0.419412 2 Cl d -1
44 0.402549 2 Cl py 89 -0.403182 4 Cl py
103 0.361371 4 Cl d -2 41 -0.351185 2 Cl py
86 0.350824 4 Cl py 107 0.310617 4 Cl d 2
Vector 77 Occ=0.000000D+00 E= 2.408618D+00
MO Center= 1.0D-01, -6.4D-02, 6.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.092893 2 Cl s 94 -1.092406 4 Cl s
17 0.831239 1 C pz 90 -0.785872 4 Cl pz
45 -0.640932 2 Cl pz 87 0.550818 4 Cl pz
102 0.541788 4 Cl d 2 43 0.506991 2 Cl px
57 -0.477233 2 Cl d 2 42 0.472968 2 Cl pz
Vector 78 Occ=0.000000D+00 E= 2.448163D+00
MO Center= 1.0D-01, -2.7D-04, 5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.434068 1 C s 49 -1.250073 2 Cl s
94 -1.250000 4 Cl s 90 -0.959922 4 Cl pz
15 0.749040 1 C px 87 0.735521 4 Cl pz
43 -0.723297 2 Cl px 45 0.604572 2 Cl pz
56 0.562714 2 Cl d 1 40 0.546799 2 Cl px
Vector 79 Occ=0.000000D+00 E= 2.491508D+00
MO Center= 1.3D-01, -6.1D-02, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.663449 4 Cl d -1 104 -0.598327 4 Cl d -1
53 -0.510865 2 Cl d -2 57 -0.498811 2 Cl d 2
58 0.444919 2 Cl d -2 62 0.441154 2 Cl d 2
24 -0.413916 1 C d -1 101 -0.358108 4 Cl d 1
106 0.293035 4 Cl d 1 54 0.277456 2 Cl d -1
Vector 80 Occ=0.000000D+00 E= 2.525599D+00
MO Center= 4.0D-02, -5.5D-02, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.605187 1 C s 64 1.076300 3 H s
99 -0.710783 4 Cl d -1 104 0.603233 4 Cl d -1
65 -0.587025 3 H s 66 -0.532063 3 H s
53 -0.521950 2 Cl d -2 58 0.429204 2 Cl d -2
12 0.426506 1 C py 54 0.426150 2 Cl d -1
Vector 81 Occ=0.000000D+00 E= 2.533896D+00
MO Center= 3.2D-02, 9.5D-02, -7.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.704773 1 C s 64 1.617611 3 H s
49 -0.673424 2 Cl s 94 -0.674123 4 Cl s
101 -0.645176 4 Cl d 1 106 0.614872 4 Cl d 1
65 -0.557087 3 H s 63 -0.546142 3 H s
7 0.540128 1 C px 10 -0.471769 1 C s
Vector 82 Occ=0.000000D+00 E= 2.564949D+00
MO Center= 1.6D-01, -5.0D-02, 8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.758796 2 Cl s 94 -0.758672 4 Cl s
55 -0.633650 2 Cl d 0 101 0.578813 4 Cl d 1
60 0.531576 2 Cl d 0 48 0.521063 2 Cl pz
17 0.503628 1 C pz 106 -0.480782 4 Cl d 1
61 0.435745 2 Cl d 1 13 -0.427371 1 C pz
Vector 83 Occ=0.000000D+00 E= 2.694300D+00
MO Center= -9.5D-02, 8.5D-03, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.038280 1 C pz 33 1.782742 2 Cl s
78 -1.781701 4 Cl s 90 1.188965 4 Cl pz
11 -0.941480 1 C px 43 -0.900786 2 Cl px
105 -0.824819 4 Cl d 0 87 -0.750920 4 Cl pz
93 0.701310 4 Cl pz 46 -0.687208 2 Cl px
Vector 84 Occ=0.000000D+00 E= 2.752528D+00
MO Center= -6.2D-01, 3.5D-01, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.451072 3 H s 14 2.049957 1 C s
10 -1.499067 1 C s 12 -1.433631 1 C py
66 -1.345142 3 H s 11 1.254035 1 C px
63 -1.248212 3 H s 13 0.919605 1 C pz
16 0.833460 1 C py 70 0.782774 3 H px
Vector 85 Occ=0.000000D+00 E= 2.775499D+00
MO Center= -4.7D-01, 2.1D-01, -2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.784134 1 C s 8 -1.029113 1 C py
4 0.869109 1 C py 7 -0.841686 1 C px
33 -0.831896 2 Cl s 78 -0.832635 4 Cl s
11 0.778982 1 C px 3 0.758717 1 C px
43 0.602838 2 Cl px 14 -0.594076 1 C s
Vector 86 Occ=0.000000D+00 E= 2.938463D+00
MO Center= -3.4D-01, 9.0D-02, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.911479 1 C s 33 -2.540023 2 Cl s
78 -2.540549 4 Cl s 14 -2.309905 1 C s
64 -2.153173 3 H s 90 1.860975 4 Cl pz
43 1.413707 2 Cl px 87 -1.053453 4 Cl pz
8 1.018331 1 C py 45 -0.974146 2 Cl pz
Vector 87 Occ=0.000000D+00 E= 3.258574D+00
MO Center= -7.1D-01, 3.5D-01, -4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.368927 3 H s 10 -2.048424 1 C s
23 0.980783 1 C d -2 7 0.964346 1 C px
8 -0.906365 1 C py 14 0.903153 1 C s
66 -0.848248 3 H s 26 0.665208 1 C d 1
9 0.659310 1 C pz 18 -0.653537 1 C d -2
Vector 88 Occ=0.000000D+00 E= 3.274798D+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
----- ------------ --------------- ----- ------------ ---------------
33 2.152322 2 Cl s 78 -2.151914 4 Cl s
9 1.994195 1 C pz 90 1.683280 4 Cl pz
13 1.436157 1 C pz 43 -1.329369 2 Cl px
5 -1.147373 1 C pz 25 1.091291 1 C d 0
7 -0.920434 1 C px 45 0.897641 2 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.297917D+00
MO Center= -6.4D-01, 2.5D-01, -3.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.828914 3 H s 14 1.118034 1 C s
11 1.000916 1 C px 22 -0.897314 1 C d 2
27 0.764464 1 C d 2 8 -0.737135 1 C py
10 -0.627030 1 C s 13 0.584345 1 C pz
12 -0.514043 1 C py 24 0.464081 1 C d -1
Vector 90 Occ=0.000000D+00 E= 3.358528D+00
MO Center= -6.2D-01, 2.2D-01, -3.4D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.865263 1 C d -1 24 -0.678253 1 C d -1
21 -0.517971 1 C d 1 22 -0.451831 1 C d 2
13 -0.434246 1 C pz 33 -0.402895 2 Cl s
78 0.402905 4 Cl s 26 0.392980 1 C d 1
27 0.346865 1 C d 2 18 -0.266436 1 C d -2
Vector 91 Occ=0.000000D+00 E= 3.415245D+00
MO Center= -6.3D-01, 2.2D-01, -3.5D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.182248 3 H s 7 1.149545 1 C px
8 -1.003249 1 C py 26 0.966725 1 C d 1
25 0.843340 1 C d 0 9 0.769156 1 C pz
3 -0.589384 1 C px 20 -0.579289 1 C d 0
6 -0.540442 1 C s 33 -0.541193 2 Cl s
Vector 92 Occ=0.000000D+00 E= 3.503080D+00
MO Center= -5.8D-01, 2.8D-01, -3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.500593 1 C px 14 -1.392270 1 C s
64 1.320441 3 H s 8 -1.240042 1 C py
33 -1.187760 2 Cl s 78 -1.187959 4 Cl s
65 1.085750 3 H s 90 1.072631 4 Cl pz
9 0.986795 1 C pz 71 -0.782442 3 H py
Vector 93 Occ=0.000000D+00 E= 3.516313D+00
MO Center= -5.6D-01, 2.0D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.868886 1 C pz 20 0.768486 1 C d 0
25 -0.626009 1 C d 0 21 -0.555849 1 C d 1
87 -0.422409 4 Cl pz 90 0.412325 4 Cl pz
7 -0.399815 1 C px 26 0.387212 1 C d 1
5 -0.368137 1 C pz 43 -0.367863 2 Cl px
Vector 94 Occ=0.000000D+00 E= 3.978616D+00
MO Center= -1.1D+00, 8.1D-01, -7.1D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.831820 3 H px 68 0.816154 3 H py
70 -0.709380 3 H px 14 0.676427 1 C s
71 -0.651799 3 H py 22 0.436264 1 C d 2
27 -0.389653 1 C d 2 49 -0.358719 2 Cl s
94 -0.359159 4 Cl s 12 0.354694 1 C py
Vector 95 Occ=0.000000D+00 E= 4.039965D+00
MO Center= -1.2D+00, 8.2D-01, -7.3D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.086535 1 C pz 69 1.074579 3 H pz
72 -1.045915 3 H pz 33 0.566509 2 Cl s
78 -0.566549 4 Cl s 11 -0.501761 1 C px
49 0.497133 2 Cl s 67 -0.496546 3 H px
94 -0.496897 4 Cl s 70 0.483294 3 H px
Vector 96 Occ=0.000000D+00 E= 4.751476D+00
MO Center= -1.0D+00, 6.7D-01, -6.2D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.726763 1 C s 65 -1.271102 3 H s
68 -0.870617 3 H py 67 0.751722 3 H px
18 0.600571 1 C d -2 7 0.559796 1 C px
69 0.553836 3 H pz 33 -0.523822 2 Cl s
78 -0.523901 4 Cl s 8 -0.489420 1 C py
Vector 97 Occ=0.000000D+00 E= 9.898650D+00
MO Center= 1.5D-01, -6.1D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.360007 1 C s 31 2.250946 2 Cl s
76 2.247780 4 Cl s 30 -1.894852 2 Cl s
75 -1.892192 4 Cl s 32 -1.460817 2 Cl s
77 -1.458799 4 Cl s 49 -1.402469 2 Cl s
94 -1.400529 4 Cl s 33 1.388045 2 Cl s
Vector 98 Occ=0.000000D+00 E= 9.949353D+00
MO Center= 1.4D-01, -6.6D-02, 8.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.258165 2 Cl s 76 -2.261320 4 Cl s
30 -1.895697 2 Cl s 75 1.898352 4 Cl s
32 -1.442609 2 Cl s 77 1.444660 4 Cl s
49 -1.401293 2 Cl s 94 1.403260 4 Cl s
33 1.173228 2 Cl s 78 -1.175168 4 Cl s
Vector 99 Occ=0.000000D+00 E= 2.363706D+01
MO Center= -5.9D-01, 2.0D-01, -3.2D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.191957 1 C s 1 2.019995 1 C s
64 -0.676310 3 H s 6 0.650563 1 C s
11 -0.254119 1 C px 84 -0.241178 4 Cl pz
81 -0.232697 4 Cl pz 8 0.226464 1 C py
12 0.202264 1 C py 71 0.196478 3 H py
Vector 100 Occ=0.000000D+00 E= 2.589469D+01
MO Center= 1.5D-01, -6.4D-02, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.251327 2 Cl py 35 2.227956 2 Cl py
83 2.227745 4 Cl py 80 2.204601 4 Cl py
41 -1.579281 2 Cl py 86 -1.562533 4 Cl py
82 0.961368 4 Cl px 79 0.951364 4 Cl px
37 0.925221 2 Cl px 34 0.915563 2 Cl px
Vector 101 Occ=0.000000D+00 E= 2.591778D+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
----- ------------ --------------- ----- ------------ ---------------
82 2.360457 4 Cl px 79 2.336445 4 Cl px
85 -1.658717 4 Cl px 39 -1.615675 2 Cl pz
36 -1.599221 2 Cl pz 37 -1.524770 2 Cl px
34 -1.509288 2 Cl px 42 1.135576 2 Cl pz
40 1.071177 2 Cl px 38 -0.991543 2 Cl py
Vector 102 Occ=0.000000D+00 E= 2.599398D+01
MO Center= 1.4D-01, -5.6D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.371207 4 Cl py 80 2.348839 4 Cl py
38 -2.010911 2 Cl py 35 -1.991876 2 Cl py
86 -1.677683 4 Cl py 41 1.421140 2 Cl py
39 1.372561 2 Cl pz 36 1.359713 2 Cl pz
42 -0.973399 2 Cl pz 89 0.902488 4 Cl py
Vector 103 Occ=0.000000D+00 E= 2.610176D+01
MO Center= 1.5D-01, -6.4D-02, 8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.245662 4 Cl px 79 2.226852 4 Cl px
39 1.921705 2 Cl pz 36 1.905485 2 Cl pz
85 -1.603362 4 Cl px 37 1.414582 2 Cl px
34 1.402888 2 Cl px 42 -1.369250 2 Cl pz
40 -1.013438 2 Cl px 83 -0.963416 4 Cl py
Vector 104 Occ=0.000000D+00 E= 2.677603D+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
----- ------------ --------------- ----- ------------ ---------------
81 2.477553 4 Cl pz 84 2.481592 4 Cl pz
34 -1.934824 2 Cl px 37 -1.937940 2 Cl px
87 -1.888639 4 Cl pz 40 1.474871 2 Cl px
90 1.323742 4 Cl pz 36 1.227876 2 Cl pz
39 1.229885 2 Cl pz 43 -1.029492 2 Cl px
Vector 105 Occ=0.000000D+00 E= 2.734287D+01
MO Center= 1.3D-01, -5.4D-02, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.514523 4 Cl pz 84 2.506942 4 Cl pz
87 -1.973866 4 Cl pz 10 1.928853 1 C s
34 1.818882 2 Cl px 37 1.813304 2 Cl px
36 -1.560412 2 Cl pz 39 -1.555871 2 Cl pz
90 1.479212 4 Cl pz 40 -1.429707 2 Cl px
Vector 106 Occ=0.000000D+00 E= 2.160038D+02
MO Center= 1.4D-01, -6.1D-02, 7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.357072 2 Cl s 74 1.355505 4 Cl s
28 -1.091330 2 Cl s 73 -1.090071 4 Cl s
30 -1.029042 2 Cl s 75 -1.027853 4 Cl s
31 0.703011 2 Cl s 76 0.702196 4 Cl s
14 0.546375 1 C s 32 -0.335428 2 Cl s
Vector 107 Occ=0.000000D+00 E= 2.160533D+02
MO Center= 1.4D-01, -6.0D-02, 8.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.355896 2 Cl s 74 -1.357462 4 Cl s
28 -1.090154 2 Cl s 73 1.091414 4 Cl s
30 -1.029766 2 Cl s 75 1.030954 4 Cl s
31 0.705406 2 Cl s 76 -0.706218 4 Cl s
32 -0.331253 2 Cl s 77 0.331641 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 0.998 0.999 1.000 0.996 0.996 0.999 0.973 0.960 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 0.990 0.986 0.998 0.964 0.970 0.994 0.972 1.000 0.978
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.954 0.956 0.952 0.891 0.916 0.996 0.997 0.997 0.909 0.908
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 48 47 50 49
overlap 0.964 0.955 0.963 0.991 0.955 0.992 0.972 0.994 0.955 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 1.000 0.964 0.939 0.997 1.000 0.976 0.999 0.974 0.995 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 70
overlap 0.997 0.999 0.999 0.999 0.999 0.999 1.000 1.000 0.999 0.997
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 74 75 76 77 78 79 80
overlap 0.997 1.000 0.998 0.996 0.997 1.000 0.999 0.998 1.000 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 85 84 86 87 89 88 90
overlap 0.996 1.000 1.000 0.989 0.997 0.989 0.905 0.912 0.881 0.880
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.963 0.982 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
alpha 101 102 103 104 105 106 107
beta 101 102 103 104 105 106 107
overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7558 (Exact = 0.7500)
center of mass
--------------
x = 0.03395426 y = -0.02352242 z = 0.02126292
moments of inertia (a.u.)
------------------
460.644879061957 57.343415823633 181.125920787271
57.343415823633 546.826021126014 -94.141469816608
181.125920787271 -94.141469816608 144.847498554108
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 -0.278348 0.339993 -0.618341 0.000000
1 0 1 0 0.343992 0.166008 0.177984 0.000000
1 0 0 1 -0.208495 0.118374 -0.326869 0.000000
2 2 0 0 -22.723795 -42.465530 -39.414297 59.156032
2 1 1 0 -1.088513 14.319797 14.629956 -30.038266
2 1 0 1 0.439306 43.326259 43.268984 -86.155937
2 0 2 0 -23.227687 -20.297566 -18.783432 15.853310
2 0 1 1 -0.478169 -22.684238 -22.184478 44.390548
2 0 0 2 -22.799929 -118.277374 -115.406467 210.883913
Task times cpu: 11.5s wall: 11.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-170834.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 21 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.32719092110518755
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-170834.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 22 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 7.0513105358388395E-002
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-170834.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 20 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.22031619949712467
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-170834.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 21 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.29653298931376204
Task times cpu: 0.5s wall: 0.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 80136 29337192
maximum total K-bytes 81 29338
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 13.7s wall: 13.7s
# MYMACHINENAME: Eric Bylaska - bylaskamac :MYMACHINENAME